CURRICULUM VITAE OF STEVE SCHEINER
I.
Personal
Date and Place of Birth
February 27, 1951, New York, New York
Present University Department
Department of Chemistry and Biochemistry
(435) 797-7419
email: steve.scheiner@usu.edu
Present Home Address
4770 Hollow Road, Logan, UT 84321
(435) 245-0710
II.
Education
B.S. (Chemistry) City College of New York
A.M. (Chemistry) Harvard University
Ph.D. (Chemical Physics) Harvard University
III.
May, 1972
May, 1974
November, 1976
Professional Experience
Weizmann Postdoctoral Fellow: September, 1976 - August, 1978
The Ohio State University, Columbus, Ohio 43210
Assistant Professor of Chemistry & Biochemistry: 1978 - 1982
Southern Illinois University, Carbondale, Illinois 62901
Associate Professor of Chemistry & Biochemistry: 1982 - 1986
Southern Illinois University, Carbondale, Illinois 62901
Professor of Chemistry & Biochemistry: 1986 - 2000
Southern Illinois University, Carbondale, Illinois 62901
Professor of Chemistry & Biochemistry: 2000 - present
Utah State University, Logan, Utah, 84322
IV.
Teaching Experience
Teaching Interests and Specialties
Physical Chemistry, Molecular Orbital Theory, Group Theory, Spectroscopy, Quantum Chemistry, General
Chemistry, Chemistry for Nonscientists
Steve Scheiner, CV page 2
Student Completing Theses and Dissertations:
Neena L. Summers, PhD, July, 1984
A Quantum Mechanically Based Energy Partitioning Method (QMEP) for Polypeptide Conformation
Prediction
Larry D. Bigham, MA, March, 1985
An ab initio Study of Proton Transfers in (S2H5)+ with Comparisons to (O2H5)+
Robert J. Brenstein, PhD, February, 1986
Theoretical Investigation of Compounds Containing Silicon-Oxygen Bonds
Eric A. Hillenbrand, PhD, April, 1986
A Study of Proton Transfers involving Hydroyxl, Amine, Imine, Carbonyl, and CarboxyGroups
Paul C. Redfern, PhD, February, 1987
Theoretical Studies of Proton Transfer Reactions: Effects of External Ions, Test of Marcus Theory, and
Hydrogen Exchange in Proteins
Ingrid J. Kurnig, PhD, April, 1988
Proton Transfer Potentials and Vibrational Spectra of H-Bonded Systems
Slawomir M. Cybulski, PhD, May, 1989
Ab Initio Studies of Hydrogen Bonding and Proton Transfers involving Simple and Multiply Bonded Systems
Wa-On Yu, MS, August, 1990
Effect of Proton Transfer on the Stability of an Adjacent Hydrogen Bond
Lan Wang, PhD, July, 1992
Energetics and Kinetics of Proton Transfer between Doubly-Bonded Atoms, Amides, and Anions
Xiaofeng Duan, PhD, May, 1993
Theoretical Studies of Proton Transfer along Inter- and Intramolecular Hydrogen Bonds
Martin Cuma, PhD, June, 1998
Theoretical Study of Isotope Effects in Hydrogen Bonding, Excited State Intramolecular Proton Transfer and
Stability of Small BC2N Clusters
Yanliang Gu, MS, July, 1999
Fundamental Properties of the CH···O Interaction: Is It a True Hydrogen Bond?
Upendra Adhikari, PhD, March, 2014
Quantum Mechanical Study of Weak Molecular Interactions
Current PhD Students:
Binod Nepal
Steve Scheiner, CV page 3
Vincent Nziko
Postdoctoral Fellows, Research Associates, and Visiting Faculty
M. M. Szczesniak, University of Wroclaw, Poland (1981-1991)
Z. Latajka, University of Wroclaw, Poland (1982-1986)
R. Brenstein, Southern Illinois University (1986-1988)
M. Remko (International Fulbright Scholar), University of Bratislava, Czechoslovakia (1987)
M. Bulski, University of Warsaw (1987-1988)
Z. Latajka, University of Wroclaw, Poland (1988)
R. Wang, Northeast Normal University, China (1988)
G. Chalasinski, University of Warsaw (1988-1989)
Z. Latajka, University of Wroclaw, Poland (1989-90)
V. Marudarajan, University of Southern California, (1989-1991)
G. Chalasinski, University of Warsaw (1990)
S. Cybulski, Ottawa University (1990-91)
K. Luth, Ohio State University (1991-1994)
G. Chalasinski, University of Warsaw (1991, 1992, 1993)
Z. Latajka, University of Wroclaw, Poland (1991, 1992)
J. Florian, Charles University, Prague, Czechoslovakia (1992- 1994)
R. Wang, Northeast Normal University, China (1992)
T. Kar, Indian Institute of Technology, India (1993- )
M. Vener, Moscow University, Russia (1993-4)
C. Rovira, University of Barcelona, Spain (1994)
C. Thomson, Northwest Missouri State University (1994)
J. Badenhoop, University of Wisconsin (1994-96)
M. Yi, University of Singapore (1994-96)
G. Orlova, University of Rostov, Russia (1996-7)
M. Forés, University of Girona, Spain (1998)
A. Isaev, Institute of Organic Chemistry, Moscow, Russia (1999)
M. Liao, University of Puerto Rico (2000-2004 )
S. Galembeck, Sao Paulo University (2002)
Shuang-Kou Chen, Chongqing University of Science and Technology (2011-12)
Paul Seybold, Wright State University (2012)
Luis Azofra, Madrid, Spain (2013)
Undergraduate Students Supervised
Carl Leidhold, University of Massachusetts
Sharon Yee, University of Maryland, Baltimore County
Frederick Sahlen, University of Stockholm
Kyle Burress, SIUC
Pam Stumphy, SIUC
Andrew Phillips, SIUC
Jim Spivey, SIUC
Patrick Wheeler, Northeast Missouri State University
Don Elmore, Grinnell College
Justin Ego, USU
Jared Moss, Weber State Univ
Steve Scheiner, CV page 4
High School Students Supervised
Devon Brooks, Carbondale High School
Tina Walker, Herrin High School
Jacob Layton, Clearfield High School (2001)
Member of Graduate Committee for:
Aleksey Kuznetzov, Anastassia Alexandrova, Yu Hui, Aleksandra Mikosz, Ben Elliott, Magdalena
M. Makowska-Grzyska, Amy Fuller, Gajendra Ingle, Dmitri Zoubarev, Boris Averkiev, Alina
Sergeeva, Timur Galeev, Ivan Popov, Alexander Ivanov, Marina Popova, Moumita Bhattacharya,
Sandra Lundell, Valery Popov
V.
University Service
Department Head, Southern Illinois University (1992-95)
Department Head, Utah State University (2000-09)
Department Committees
Physical Chemistry Course Review Committee (1978-1979)
Chemistry Conference Committee (1979-1982))
Graduate Admissions Committee (1979-1984)
Consortium Committee (1979-1980)
Chairman, Seminar Committee (1984-1990)
Chairman, Graduate Admissions Committee (1990-1993, 1995-present)
Seminar Committee (1990-1992)
Search Committee for Department Chair (1990)
Department Chairman (1992-95)
Faculty Search Committee (1998-99)
Renovation Committee (1993-98)
Tenure & Promotion Committee (1992-2000)
Instructional Evaluation and Improvement Committee (1998-99)
Faculty Search Committee (1999-2000)
Chair, Department Advising Committee (2002-2003)
Chair, Faculty Review Committee (2009)
Chair, Faculty Search Committee (2010-11)
Faculty Review Committee (2010)
Teaching Mentor for New Faculty, Das (2011- )
Faculty Search Committee (2011-12)
Chair, Graduate Studies Committee (2011- )
Tenure Committee, Chen (2012 - )
Tenure & Promotion Committee, Antony (2012 - )
Graduate Recruitment and Admissions Committee (2012- 2013)
Faculty Search Committee (2012-13)
Tenure and Promotion Committee, Sun (2013 - )
Steve Scheiner, CV page 5
College and University Committees
Phi Beta Kappa Committee (1979-1981)
Illinois Junior Science and Humanities Symposium Committee (1981-1984)
University Academic Computing Advisory Committee (1984-1987)
Search Committee, Associate Director of System Software, Computing Affairs (1985)
College of Science "2% Return" Committee (1986-1987)
Graduate Council (1986-1989)
Research Committee - Graduate Council (1986-1989)
Program Review Committee - Computer Science (1986-1987)
Chair, Search Committee - Director of Office of Research Development & Administration and
Associate Dean of Graduate School (1987-1988)
College of Science Outstanding Researcher Selection Committee (1988-1990)
University Outstanding Scholar Selection Committee (1988-1989)
University Research Committee (1986-1989)
University Planning Committee for New Science Building (1989-1990)
University Outstanding Scholar Selection Committee (1993-96)
Graduate Council (1995-1998)
Member of University Grievance Panel (1996)
Member of University Grievance Panel (1997)
Member, Research Committee of Graduate Council (1995-1998)
Chair, Search Committee for University Chancellor (1997-8)
College of Science Personnel Committee (1998 - 2000)
Member, Research Advisory Group to Chancellor’s Planning & Budget Council (1999-2000 )
Chair, Search Committee - Director of Office of Research Development & Administration and
Associate Dean of Graduate School 1999
Consortium for Advanced Radiation Sources (CARS) Advisory Board (1999 - 2000)
University Teaching Mentor (2011- )
Thorne Scholar Selection Committee (2010- 2011)
VI.
Professional Service
Membership in Professional Associations
American Chemical Society
American Physical Society
International Society of Quantum Biology
Offices Held and Honors Awarded in Professional Associations
Secretary, Local ACS Section, 1986
Secretary-Treasurer, International Society of Quantum Biology, 1988-1992
Executive Committee, International Society of Quantum Biology, 1993-96
Appointed to Advisory Board, International Workshop on the Hydrogen Bond (1999- )
IUPAC Fellow (2011- )
Certificate of Excellence in Reviewing, Computational and Theoretical Chemistry, 2013
Consultantships
Served on Special NIH Study Section, July, 1983
Served on Special NIH Study Section, June, 1984
Served on Special NIH Study Section, December, 1984
Steve Scheiner, CV page 6
Outside Reviewer of Proposal for NIH, September, 1985
Ad Hoc Member of NIH Study Section (BBCA), October, 1987
Served on Special NIH Study Section, April, 1988
Ad Hoc Member of NIH Study Section (BBCA), June, 1988
Served on Special NIH Study Section, August, 1988
Member of NSF Advisory Panel for the Biophysics Program, 1988-1989
Outside reviewer for Habilitation degree application of M. Ramek, University of Graz, Austria, April,
1990
Served on Special NIH Study Section, July, 1990
Served on Special NIH Study Section, November, 1990
Served on Special NIDA Study Section, August, 1991
External Examiner for doctoral thesis of G.A. Yeo, University of Witwatersrand, South Africa, August,
1991
Served on Special NIH Study Section, October, 1991
Ad Hoc Member of NIH Study Section (BBCA), November, 1991
Member, National Institutes of Health Reviewers Reserve, 1991-95
Member of NIH Study Section (Shared Instrumentation Grants), October, 1993
Member, Board of Examiners for doctoral thesis of P. K. Nandi, Indian Institute of Technology,
Kharagpur, India, 1994.
Asked to Evaluate Tenure Credentials of Faculty Member of the University of Missouri, Kansas City,
1994
Ad Hoc Member of NIH Study Section (BBCA), June, 1998
Asked to Evaluate Tenure Credentials of Faculty Member of St. Louis University, 1998
Asked to Evaluate Promotion Dossier of Faculty Member of University of Natal, South Africa, 1998
Member, Board of Examiners for doctoral thesis of S. B. Manna, Jadavpur University, Calcutta, India,
2001.
Member, Board that makes annual ACS Utah Award (2004 - 2006)
Evaluator, Credentials of Professor, Universiteit Antwerpen, 2005
Evaluator, Credentials of Professor, University of the West Indies, 2005
Evaluator, Candidacy of Associate Professor for promotion, Kansas State University, 2007
Member, Board of Examiners for doctoral thesis of Alok Jain, Indian Institute of Technology Kanpur,
India, 2011.
External Evaluator for Ikerbasque Foundation (2012)
Evaluator, Candidacy of Associate Professor for promotion, DePaul University, 2012
Evaluator, South Africa National Research Foundation (2013)
Consultant, Panjwani Center for Molecular Medicine and Drug Research, University of Karachi,
Pakistan (2013- )
External Referee, Doctoral Committee, Pondicherry University, India, 2014
External Evaluator, Credentials of tenure track faculty member for promotion, International Center for
Chemical and Biological Sciences, Karachi, Pakistan, 2014
Evaluation of Manuscripts for Journals and Book Publishers and of Grant Proposals for Agencies
(approximately 110 reviews of journal articles each year)
Journals
Science
J. Amer. Chem. Soc.
J. Chemical Physics
J. Physical Chemistry
Steve Scheiner, CV page 7
Accounts of Chemical Research
Chem. Phys. Letters
Proc. Nat. Acad. Sci., USA
Macromolecules
J. Theoretical Biology
Molecular Pharmacology
J. Molecular Structure
Biopolymers
Archives of Biochem. Biophys.
Journal of Crystal Growth
Theoretica Chimica Acta
J. Biological Chemistry
J. Pharmaceutical Sciences
Biochim. Biophys. Acta
New Journal of Chemistry
Biophysical Journal
Photochemistry & Photobiology
J. Molecular Liquids
Iranian Journal of Science & Technology
J. Molecular Biology
Organic Letters
Journal of Molecular Graphics & Modelling
Nature
Proteins, Structure, Function and Genetics
J. Photochem. Photobiol.
J. Chemical Information & Computer Sciences
J Biomolecular and Structural Dynamics
Spectroscopy Letters
Physical Chemistry Chemical Physics
Journal, Amer. Soc. for Mass Spectrometry
Journal of Chemical Information and Modeling
J. Electron Spect. Related Phenomena
J. Molecular Modeling
Polyhedron
Materials Chem. Phys.
Comput. Materials Science
Organic & Biomolecular Chem.
Interdisc. Sci.: Computational Life Sciences
Spectrochimica Acta
Computatational and Theoretical Chemistry
Coll. Czech Chem. Commun.
Current Phys. Chem.
Chemical Science
Molecules
Crystal Growth & Design
Phys. Chem. Res.
Beilstein J. Org. Chem.
Chem. Phys.
Biochemistry
Radiochimica Acta
J. Computational Chemistry
Z. Naturforsch.
International J. Quantum Chem.
J. Molecular Structure (Theochem)
Structural Chemistry
Canadian Journal of Chemistry
J. Organic Chemistry
Chemical Reviews
Computers & Chemistry
Biophysical Chem.
Croat. Chem. Acta
J. Physical Organic Chemistry
Comput. Sci. Eng.
Biospectroscopy
Computers & Chemistry
J. Biological Physics
Israel J. Chemistry
Theoretical Chem. Accounts
Angewandte Chemie
Solid State Ionics
ChemPhysChem
Inorganic Chemistry
Molecular Physics
Chemical Biology
Radiation Physics and Chemistry
Proteins: Structure, Function, and Bioinformatics
Organometallics
Chemistry - A European Journal
Vibrational Spectroscopy
European J. Organic Chem.
Acta Chimica Slovenica
J. Fluorine Chem.
Chemical Papers
Int. J. Chem Kinetics
Dalton Transactions
Bull Chem Soc Japan
Zeitschrift für Physikalische Chemie
J. Biol. Inorg. Chem.
Chem. Soc. Rev.
Monatshefte fur Chemie
RSC Advances
Beilstein J. Org. Chem.
PLOS ONE
J. Chem. Ed.
Steve Scheiner, CV page 8
Physica E
Phys. Chem. Res.
Magnetic Resonance in Chem.
Crystals
Natural Science
Nucleic Acids Res.
Chemistry - An Asian Journal
Chem. Comm.
Nature Comm.
Corrosion Sci.
Nature Chemical Biology
Letters in Drug Design & Discovery
International Journal of Molecular Sciences
WIREs Computational Molecular Science
Books
Oxford University Press
Wiley Interscience
American Chemical Society Books
Freeman Press
Proposals
National Institutes of Health
National Institutes of Health, Fellowship Program
National Science Foundation, Chemistry Division
National Science Foundation, Biophysics Division
National Science Foundation, International Programs
National Research Council of Canada
Petroleum Research Fund (American Chemical Society)
City University of New York
U. S.- Israel Binational Science Foundation
Cornell Theory Center
New York Academy of Sciences
International Science Foundation
National Research Council - COBASE program
Civilian Research & Development Foundation
South African National Research Foundation
Austrian Science Fund, 2005
Grant Agency, Academy of Sciences of the Czech Republic, 2008
Louisiana Board of Regents
Natural Sciences and Engineering Research Council of Canada
Swiss National Science Foundation 2012
Polish National Science Centre (Narodowe Centrum Nauki) 2013
Papers Presented at Professional Meetings
Third East Coast Protein Crystallography Workshop, Lenox, MA, October, 1975.
Second International Congress of Quantum Chemistry, New Orleans, LA, April, 1976.
Ohio Theoretical Chemistry Conference, Cincinnati, OH, September, 1977.
Eleventh Midwest Theoretical Chemistry Conference, Columbus, OH, May, 1978.
American Conference on Theoretical Chemistry, Boulder, CO, June, 1978.
American Chemical Society Great Lakes Region, Rockford College, Rockford, IL, June, 1979.
NRCC/QCPE Workshop "Computational Methods for Molecular Structure Determination: Theory and
Technique", Indiana University, Bloomington, IN, August, 1979.
Steve Scheiner, CV page 9
Sanibel Symposia: International Symposium on Quantum Biology and Quantum Pharmacology, Palm
Coast, FL, March, 1980.
Conference on Quantum Chemistry in Biomedical Sciences, New York, NY, June, 1980.
Sanibel Symposia: International Symposium on Quantum Biology and Quantum Pharmacology, Palm
Coast, FL, March, 1981.
American Conference on Theoretical Chemistry, Boulder, CO, June, 1981.
Fourth International Congress on Quantum Chemistry, Uppsala, Sweden, June, 1982.
Quantum Chemistry in Biology, Stockholm, Sweden, June, 1982.
Sixth International Symposium on the Physics and Chemistry of Ice, Rolla, MO, August, 1982.
Second International Conference on Water and Ions in Biological Systems, Bucharest, Romania, September,
1982.
Faraday Discussion No. 74: Electron and Proton Transfer, Southampton, England, September, 1982.
Biophysical Society Meeting, San Diego, CA, February, 1983.
Presented 5 papers at Midwest Theoretical Chemistry Conference, Evanston, IL, May, 1983.
Organosilicon Symposium, Fargo, ND, June, 1983.
Gordon Conference: Energy Coupling Mechanisms, Andover, NH, August, 1983.
Invited Speaker to the US-Romanian Exchange Workshop on the Role of Water and Ions in Biological
Membrane Function, Bandera, TX, February, 1984.
Biophysical Society Meeting, San Antonio, TX, February, 1984.
Sanibel Symposium on Quantum Biology and Quantum Pharmacology, Palm Coast, FL, March, 1984.
Presented 3 papers at National Meeting, American Chemical Society, St. Louis, MO, April, 1984.
Organosilicon Symposium, Schenectady, NY, April, 1984.
Presented 5 papers at 17th Midwest Theoretical Chemistry Conference, Carbondale, IL May, 1984.
Invited Speaker at Conference on Molecular Basis of Cancer, Roswell Park Memorial Institute, Buffalo,
NY, May, 1984.
Presented 4 papers at the American Conference on Theoretical Chemistry, Jackson, WY, June, 1984.
Invited Discussant to the 1984 Gordon Conference on the Biochemical Aspects of Photosynthesis, Meriden,
NH, August, 1984.
National Meeting of the American Chemical Society, Philadelphia, PA, August, 1984.
Invited Speaker to the 1985 Gordon Conference on Protons and Membrane Reactions, Santa Barbara, CA,
January, 1985.
Presented 5 papers at Midwest Theoretical Chemistry Conference, Milwaukee, WI, May, 1985.
Invited Speaker, Lipscomb Symposium, Denver, CO, June, 1985.
Invited Speaker at Quantum Chemistry of Biological Systems, New York, NY, August, 1985.
Presented 3 papers at International Congress of Quantum Chemistry, Montreal, Quebec, August, 1985.
Presented 2 Invited Talks at "Horizons in H-Bond Research", Marburg, West Germany, September, 1985.
Biophysical Society Meeting, San Francisco, CA, February, 1986
Invited Plenary Speaker at Sanibel Symposia, Marineland, FL, March, 1986.
Organosilicon Symposium, Tarrytown, NY, April, 1986.
Presented 5 papers at Midwest Theoretical Chemistry Conference, Bloomington, IN, May, 1986.
Gordon Conference on Computational Chemistry, New Hampshire, August, 1986.
Symposium Leader and presented a paper at Sanibel Symposium, Marineland, FL, March, 1987.
Eighth International Symposium on Organosilicon Chemistry, St. Louis, MO, June, 1987.
Presented 3 papers at the American Conference on Theoretical Chemistry, Gull Lake, MN, July, 1987.
Invited to deliver Plenary Lecture at the World Association of Theoretical Organic Chemists Congress in
Budapest, Hungary, August, 1987 (unable to attend).
Steve Scheiner, CV page 10
Invited Plenary Speaker at International Workshop on the Hydrogen Bond, Polanica, Poland, September,
1987.
Invited Speaker to the 1988 Gordon Conference on Protons and Membrane Reactions, Santa Barbara, CA,
February, 1988.
Sanibel Symposium, Marineland, FL, March, 1988
Presented 3 papers at Midwest Theoretical Chemistry Conference, Argonne, IL, May, 1988
Special Invited Lecture, International Symposium on the Electronic Structure and Properties of Molecules
and Crystals, Dubrovnik, Yugoslavia, August, 1988
Symposium on Quantum Chemistry, Tatranska Lomnica, Czechoslovakia, October, 1988.
Sanibel Symposium, St. Augustine, FL March, 1989
Presented 3 papers at Midwest Theoretical Chemistry Conference, Indianapolis, IN, May, 1989
Invited Speaker, Symposium on Membrane Proteins as Transducers of Energy and Information, University
of Virginia, Charlottesville, VA, May, 1989
Invited Speaker at CECAM Workshop on Proton Transfer Reactions in Solution, Paris, France, July, 1989.
Invited Speaker at ACS Symposium, Miami, FL, September, 1989
Invited Speaker at International Hydrogen Bond Conference, Utrecht, Netherlands, September, 1989
(unable to attend)
Sanibel Symposium, St. Augustine, FL, March, 1990
Invited Speaker at ACS Symposium, Boston, MA, April, 1990
Invited Speaker to Lipscomb Symposium, Cambridge, MA, June, 1990
Invited Speaker at Conference on Intermolecular Interactions in Chemistry and Biology: Theory and
Experiment, Podebrady, Czechoslovakia, September, 1990
Paper presented at Conference on Structure and Conformational Dynamics of Biomacromolecules, High
Tatras, Czecho-Slovakia, September, 1990
Invited Speaker to Conference on Photoinduced Proton Transfer Dynamics in Chemistry, Biology and
Physics, Tallahassee, FL, January, 1991
Talk presented at The Chemistry and Physics of Clusters and Cluster Ions, Baltimore, MD, January, 1991.
Vice Chair of the 1991 Gordon Conference on Protons and Membrane Reactions, Ventura, CA, February,
1991.
Sanibel Symposium, St. Augustine, FL, March, 1991.
Invited Speaker at NATO Workshop on Proton Transfer in Hydrogen-Bonded Systems, Heraklion, Crete,
Greece, May, 1991.
two presentations at Sanibel Symposium, St. Augustine, FL, March, 1992.
Paper presented at 5th Meeting in Bioorganic Chemistry, Liblice Castle, Czecho-Slovakia, April, 1992.
presented 4 talks at XXV Midwest Theoretical Chemistry Conference, East Lansing, MI, June, 1992.
Invited Speaker at Xth International Workshop in Hydrogen-Bond Research, Kiev, Ukraine, September,
1992 [meeting cancelled].
three presentations at Sanibel Symposium, St. Augustine, FL, March, 1993.
Two presentations at XXVI Midwest Theoretical Chemistry Conference, Carbondale, IL, May, 1993.
Invited speaker at Summer School on Isotope Effects, Karpacz, Poland, June, 1993.
Congress of the International Society for Theoretical Chemical Physics, Girona, Spain, July, 1993
Invited speaker at Computers in Chemistry Symposium on Modeling the Hydrogen Bond, ACS National
Meeting, Chicago, IL August, 1993
Invited to speak at the Symposium on Quantum Tunneling, ACS National Meeting, Chicago, IL August,
1993
Current Trends in Computational Chemistry, Jackson State University, November, 1993.
Chair of the 1994 Gordon Conference on Protons and Membrane Reactions, Ventura, CA, February, 1994.
Steve Scheiner, CV page 11
Three presentations at XXVII Midwest Theoretical Chemistry Conference, Columbia, MO, May, 1994.
Invited Speaker at Current Trends in Computational Chemistry, Vicksburg, MS, November, 1994.
Sanibel Symposium, St. Augustine, FL, February, 1995.
Molecular Quantum Mechanics: Methods and Applications, Cambridge, England, September, 1995.
American Conference on Theoretical Chemistry, Park City, UT, July, 1996.
Invited Speaker at Structural and Mechanistic Organic Chemistry, Athens, GA, June, 1997.
Invited Speaker at International Discussion Meeting on Hydrogen Transfer: Experiment and Theory, Berlin,
Germany, September, 1997.
First Meeting of Researchers on Tunable Optical Polymers, Rochester, NY, May, 1999
Nanotube 99, Lansing, MI, July, 1999
World Congress of Theoretically Oriented Chemists, London, England, August, 1999
Discussion Group on Tunable Optical Polymers, Adelphi, MD, July, 1999
Invited Speaker at International Workshop on the Hydrogen Bond, Swieradow, Poland, September, 1999
Invited Speaker to Symposium on Proton Transport at National ACS Meeting, August, 2000
Presentation of research results at Annual Meeting in Tunable Optical Polymers, Natick, MA, August, 2000
Invited Speaker to 8th European Symposium on Organic Reactivity (ESOR VIII), Cavtat/Dubrovnik,
Croatia, September, 2001 (invitation declined)
Session Chair and Invited Speaker, Horizons in Hydrogen Bond Research, Torino, Italy, September 2001
Two presentations of research results at Annual Meeting in Tunable Optical Polymers, Cambridge, MA,
March, 2002
Invited Speaker to Symposium on Chromogenic Phenomena in Polymers: Tunable Optical Properties at
National ACS Meeting, Orlando, FL, April, 2002
International Conference on the Science and Application of Nanotubes, Boston, July, 2002
Biophysical Society, Salt Lake City, Feb, 2006
Diffusion, Solvation, and Transport of Protons in Complex and Biological Systems, Eilat, Israel, January,
2008
Discussion Leader, Gordon Conference on Biomolecules in the Gas Phase and in Solution, Tilton, NH, 2009
Invited Plenary Speaker, 50th Annual Sanibel Symposia, Saint Simons Island, FL, March 2010
Invited Speaker, International Conference on Chemical Bonds, Lihue, HI, July, 2013
9th Congress on Electronic Structure: Principles and Applications. ESPA 2014 — Badajoz, July, 2014 (Luis
Azofra - presenter)
Invited Seminar Speaker
Southern Illinois University, Edwardsville, October, 1978
Indiana University-Purdue University at Indianapolis, November, 1979
Merck, Sharp, and Dohme Research Laboratory, Rahway, NJ, January, 1981
Argonne National Laboratory, Argonne, IL, August, 1981
Indiana State University, Evansville, IN, October, 1981
Hunter College of City University of New York, NY, June, 1982
Villanova University, October, 1983
Abbott Laboratories, March, 1984
Eastern Illinois University, February, 1985
Emory University, March, 1985
University of Alabama, Birmingham, February, 1987
Florida State University, January, 1988
University of California, Los Angeles, February, 1988
Steve Scheiner, CV page 12
University of Mississippi, March, 1988
University of Illinois, Urbana, September, 1988
University of New Mexico, October, 1988
Kansas University, December, 1988
Miami University, March, 1989
Comenius University, Bratislava, Czechoslovakia, September, 1990
University of Colorado, October, 1990
Carnegie-Mellon University, January, 1992
University of Missouri, St. Louis, February, 1993
Illinois State University, March, 1993
Beckman Institute, Urbana, IL, April, 1994
Indiana University-Purdue University at Indianapolis, September, 1994
Texas Tech University, March, 1995
University of Missouri, St. Louis, December, 1996
University of Toledo, March, 1997
Max-Planck-Institut for Festkorperforschung, Stuttgart, Germany, September, 1997
St. Louis University, October, 1997
University of Arizona, April, 1998
Murray State University, October, 1999
Utah State University, February, 2000
Brigham Young University, March, 2002
University of New Hampshire, October, 2002
University of Maryland, Baltimore County, April, 2004
Hunter College, New York, May, 2008
University of Michigan, Ann Arbor, May, 2014
EDITORIAL BOARDS
Journal of Molecular Structure, Theochem (1991- 2010)
Computational and Structural Chemistry (1999-2004)
International Journal of Quantum Chemistry (2006-2015)
AWARDS and RECOGNITION
College of Science Outstanding Researcher Award, 1986
Kaplan Research Award, 1989
Outstanding Scholar Award, Southern Illinois University, 1993
On national registry of chemistry researchers whose H-index exceeds 50, 2008
D. Wynne Thorne Career Research Award, Utah State University, 2010
IUPAC Fellow (2011- )
OTHER
Organized 17th Annual Midwest Theoretical Chemistry Conference, Carbondale, IL, May, 1984.
Organized 26th Annual Midwest Theoretical Chemistry Conference, Carbondale, IL, May, 1993.
Member of Scientific Committee: International Conference on Solid State Protonic Conductors, Stuttgart,
Germany, August, 1994
Edited a Special Issue of the Journal of Molecular Structure on Molecular Interactions
Steve Scheiner, CV page 13
Taught a course in the Winter School in Theoretical Chemistry, University of Helsinki, Finland, December,
1999
General Chair, Program Co-Chair, and Treasurer for ACS Joint Northwest/Rocky Mountain Regional
Meeting, June, 2004
Edited a Special Issue of the International Journal of Quantum Chemistry on Radical Reactions
VII. Community Service
Judge at 1980, 1981, 1987. 1998 Science Fairs
Judge at 1984 High School Chemistry Bowl
VIII. Research
Research Grants Applied for:
Research Corporation (1978)
Petroleum Research Fund (1978)
Petroleum Research Fund (1980)
National Institutes of Health (1980)
Southern Illinois University Research Projects (1980)
National Science Foundation (1981)
Dreyfus Teacher-Scholar Grant (1981)
Sloan Research Fellowship (1981)
NIH Research Career Development Award (1981)
Southern Illinois University Research Projects (1982)
NSF Chemical Instrumentation Program (1983)
NSF Presidential Young Investigator Award (1983)
Department of Defense-University Research Instrumentation Program (1983)
National Institutes of Health (1983)
NSF Chemical Instrumentation Program (1983)
National Institutes of Health Supplement (1984)
National Science Foundation (1984)
Harris Corporation (1984)
National Science Foundation (1985)
National Institutes of Health (1985)
National Science Foundation (1986) [Supercomputer Usage Proposal]
National Science Foundation (1986)
National Institutes of Health (1986)
San Diego Supercomputer Center (1987)
National Center for Supercomputing Applications (1987)
San Diego Supercomputer Center (1988)
San Diego Supercomputer Center (1988)
National Center for Supercomputing Applications (1988)
National Institutes of Health (1988)
IBM (1989)
National Center for Supercomputing Applications (1989)
National Institutes of Health (1989)
National Science Foundation (1989)
Steve Scheiner, CV page 14
National Institutes of Health (1990)
National Science Foundation (1991)
National Science Foundation, US-Eastern Europe Cooperative Science Program (1992)
National Science Foundation, Conference Support Grant (1993)
National Institutes of Health, Conference Support Grant (1993)
National Science Foundation, Academic Research Infrastructure (1993)
National Research Council, CAST program (1993)
International Science Foundation Travel Grant Program (1993)
National Institutes of Health (1993)
National Institutes of Health (1994)
U.S. Department of Education, Graduate Assistance in Areas of National Need (1994)
NSF, REU Program (1995)
National Research Council, CAST program (1996)
CRDF, (1996)
National Science Foundation (1996)
U.S. Department of Education, Graduate Assistance in Areas of National Need (1996)
National Institutes of Health (1997)
Southern Illinois University Research Projects (1997)
Southern Illinois University Summer Research Fellowship (1997)
National Science Foundation (1997)
Petroleum Research Fund - American Chemical Society (1997)
National Research Council, COBASE program (1998)
Multidisciplinary University Research Initiative, Office of Naval Research (1998)
U.S. Department of Education, Graduate Assistance in Areas of National Need (1999)
Civilian Research and Development Foundation (1999)
National Science Foundation (2000)
Space Power Technology Division of NASA (2000)
National Science Foundation (2002) [PI: Kar, Co-PI: Scheiner]
Beckman Foundation Scholars Program (2002)
National Institutes of Health (2002)
Binational Science Foundation (2002) Proton transfer reactions in the solute-solvent interaction
domain, $50,000 (Co-PI with M. Gutman)
National Science Foundation (2002) Porphyrin-Metal Interactions, $519,570
National Institutes of Health (2003) Determination of hydrogen-bond energy in biomolecules,
$1,100,000
National Institutes of Health (2003) CH--O Hydrogen Bonds
NSF (2008) Spectroscopic Markers of CH--O H-bonds, $490,000
NIH (2009) Reactions between Proteins and Free Radicals, $1,400,000
NSF-ICC (2009) Pre-Application
NSF (2009) Toward a Comprehensive Understanding of Radical H-bonds, $519,000
NSF-ICC (2010) International Collaboration in Chemistry: CH--O H-bonds as Structural Elements for
Synthesis and Catalysis, $508,727
NSF (2010) Molecular Interactions Involving Second and Third-Row Atoms, $510,673
NSF (2011) Characterization of a New Noncovalent Interaction, $541,847
NSF (2012) Unified Theory of Noncovalent Bonds, $563,526
NIH (2012) CH-O H-bonds as Determinant of Biomolecular Structure, $1,440,025
NSF (2013) Charge Magnification of Hydrogen Bonds, $559,667
Steve Scheiner, CV page 15
NSF (2014) Effect of Charge on Hydrogen Bonds, $573,150
Research Grants Received: ($4.2 M in external funds)
Research Corporation ($5,400), March, 1979
Southern Illinois University Research Projects, 1980-82
National Institutes of Health, General Medical Sciences ($156,000 direct costs), 1981-84
NIH Research Career Development Award ($173,000), 1982-87
Southern Illinois University Research Projects, 1982-84
National Institutes of Health, General Medical Sciences ($423,000 direct costs), 1984-89
Harris Corporation ($64,640 direct costs), September, 1984
National Institutes of Health Supplement, 1985 (award declined)
National Science Foundation (1986) [Supercomputer Allocation: 25 hours]
National Science Foundation (1987) [Supercomputer Allocation: 50 hours]
National Institutes of Health, General Medical Sciences ($230,500 direct costs), 1987-90
San Diego Supercomputer Center (1987) [Supercomputer Allocation: 30 hours]
National Center for Supercomputer Applications (1988) [Allocation: 48 hours]
San Diego Supercomputer Center (1988) [Allocation: 180 hours]
National Center for Supercomputer Applications (1988) [Allocation: 100 hours]
National Institutes of Health, General Medical Sciences ($529,000 direct costs), 1989-94
IBM, 300 CPU hours on 3090-200VF, September, 1989
National Institutes of Health, General Medical Sciences ($486,000 direct costs), 1990-95
National Science Foundation (1990) [award declined]
National Science Foundation ($121,000 total costs), 1992 - 1995
National Research Council, CAST program ($11,100) 1993-4
National Science Foundation, Conference Support Grant (1993), $3,000
National Institutes of Health, Conference Support Grant (1993), $5,000
International Science Foundation Travel Grant Program (1993), $900
National Science Foundation, Academic Research Infrastructure (1993) $734,000
National Research Council, CAST program (1996), $21,000
Southern Illinois University Summer Research Fellowship (1997), one month summer salary
National Institutes of Health, General Medical Sciences ($488,000 direct costs), 1998-2002
National Research Council, COBASE program ($13,000 direct costs), 1999-2000
Multidisciplinary University Research Initiative, Army Research Office ($238,000 direct costs) 1999-2004
Binational Science Foundation, Proton transfer reactions in the solute-solvent interaction domain, $50,000
(Co-PI with M. Gutman) 2003-2007
IUPAC, Categorizing hydrogen bonding and other intermolecular interactions ($14,000 direct costs) 200406
National Science Foundation, ICC Program, CH∙∙O H-Bonds as Structural Elements for Synthesis and
Catalysis ($450,000 total), 2010-2013
Steve Scheiner, CV page 16
A.
Invited Chapters in Professional Books
1. S. Scheiner
"Molecular Orbital Treatment of Hydrogen Bonded Systems" in "Aggregation Processes in Solution",
Stud. Phys. Theor. Chem., 26, Eds. E. Wyn-Jones, J. Gormally, Elsevier Scientific Publishing Co.,
Amsterdam, 1983, pp. 462-508.
2. S. Scheiner
"Quantum Chemical Approach to Study the Mechanisms of Proton Translocation across Membranes
through Protein Molecules" in Structure and Properties of Cell Membranes, Vol. III, Ed. G. H. Benga,
CRC Press, Boca Raton, FL, 1985, pp. 1-19.
3. S. Scheiner
"Theoretical Calculation of Energetics of Proton Translocation through Membranes" in Methods in
Enzymology, Vol. 127, Ed. L. Packer, Academic Press, New York, 1986, pp. 456-465.
4. S. Scheiner
"Calculating the Properties of Hydrogen Bonds by Ab Initio Methods" in Reviews in Computational
Chemistry, Eds. D. Boyd and K. Lipkowitz, VCH Publishers, New York, 1991, pp. 165-218.
5. S. Scheiner
"Ab Initio Studies of Hydrogen Bonding" in Theoretical Models of Chemical Bonding, Ed. Z. B.
Maksic, Springer-Verlag, Berlin, Part 4, 1991, pp. 171-227.
6. J.F. Liebman, M.J. Romm. M. Meot-Ner, S.M. Cybulski and S. Scheiner, "Isotropy of Ion
Interactions: NH4+ vs K+" in Fundamentals of Gas Phase Ion Chemistry (Ed. K. R. Jennings, NATO
ASI, Series C, Vol. 347, Kluwer Academic Publishers, Dordrecht, 1991), p. 148.
7. S. Scheiner
"Extraction of the Principles of Proton Transfers by Ab Initio Methods" in NATO Workshop on
Proton Transfers in Hydrogen Bonded Systems, Ed. T. Bountis, Plenum, New York (1992) pp. 29-47.
8. M. Remko, S. Scheiner, P.T. Van Duijnen
“Ab Initio Investigations of Interactions between Models of Local Anesthetics and Polar Groups of
Membranes, in QSAR in Design of Bioactive Compounds” J. R. Prous Science Publishers, 1992, pp.
83-95.
9. S. Scheiner
"Geometric Requirements of Proton Transfers" in Advances in Biophysical Chemistry, Vol. 3, Ed. C.
A. Bush, JAI Press, Greenwich Connecticut, 1993, pp. 119-159.
10. S. Scheiner
"Comparison of Lithium and Hydrogen Bonds" in Lithium Chemistry: A Theoretical and
Experimental Overview, Eds. A.M. Sapse and P.v.R. Schleyer, Wiley, New York, NY 1995, pp. 6787.
11. S. Scheiner
Steve Scheiner, CV page 17
Contributor to MacMillan Encyclopedia of Chemistry, Ed. J. J. Lagowski, MacMillan, New York (in
press)
12. S. Scheiner
"Ab Initio Studies of Hydrogen Bonds. The Water Dimer Paradigm" in Annual Reviews in Physical
Chemistry, Vol. 45, Ed. H. L. Strauss, Annual Reviews, Palo Alto, California 1994 23-56.
13. S. Scheiner and X. Duan
"Search for Analytical Functions to Simulate Proton Transfers in Hydrogen Bonds", in Modeling the
Hydrogen Bond, D. A. Smith, Ed., ACS Books, 1994, pp. 125-138.
14. S. Scheiner
"Fundamental Features of Hydrogen Bonds" in Pauling’s Legacy - Modern Modelling of the Chemical
Bond, Theoretical and Computational Chemistry, Vol. 6, Eds. Z.B. Maksic, W.J. Orville-Thomas,
Elsevier, Amsterdam, 1999, pp. 571-591.
15. S. Scheiner
"Proton Transfers in Biological Systems" in Computational Molecular Biology, Theoretical and
Computational Chemistry, Vol. 8, Ed. J. Leszczynski, Elsevier, 1999, pp. 35-83.
16. S. Scheiner
"CH···O Hydrogen Bonding" in Advances in Molecular Structure Research, Vol. 6, Eds. M. Hargittai,
I. Hargittai, JAI Press, 2000, pp. 159-207.
17. S. Scheiner
"Nonbonded Interactions" in Computational Medicinal Chemistry and Drug Discovery, Eds. P.
Bultinck, H. De Winter, W. Langenaeker, J. P. Tollenaere, Marcel Dekker, (2004) pp. 235-257
18. S. Scheiner
"The CH··O Hydrogen Bond. A Historical Account" in Theory and Applications of Computational
Chemistry: The First 40 Years, Eds. C. E. Dykstra, G. Frenking, K. S. Kim, G. E. Scuseria, Elsevier,
(2005) pp. 831-857
19. S. Scheiner
“Contribution of CH··X Hydrogen Bonds to Biomolecular Structure” in Hydrogen Bonding – New
Insights, Ed. S. J. Grabowski, Springer (2006) pp 263-292
20. S. Scheiner, “Solvation of Hydrogen Bonded Systems: CH··O, OH··O, and Cooperativity” in
Solvation Effects on Molecules and Biomolecules. Computational Methods and Applications, Springer
Series: Challenges and Advances in Computational Chemistry and Physics, Vol. 6, Ed. S. Canuto
(2008) Chap. 15, pp. 407-432
Books
1. S. Scheiner, Ed.
Molecular Interactions. From van der Waals to Strongly Bound Complexes. Wiley Press, 1997.
Steve Scheiner, CV page 18
2. S. Scheiner
Hydrogen Bonding. A Theoretical Perspective, Oxford University Press, 1997.
3. S. Scheiner, Ed.
Noncovalent Forces, in Challenges and Advances in Computational Chemistry and Physics, Springer (in
preparation)
Published Abstracts
1. Influence of Intramolecular Hydrogen Bonding on the Nitrogen Lone Electron Pair of Oxymorphone
S. Scheiner and V. M. Kolb
Int. J. Quantum Chem. Quantum Biology Symp. No. 7, 433 (1980)
2. Molecular Orbital Studies of Proton Transfers in Proteins
S. Scheiner
Biophys. J., 41, 112a (1983)
3. Comparison of Proton Transfers between Carbonyl and Hydroxyl Groups
S. Scheiner
Biophys. J., 45, 212a (1984)
4. Control of Protonation States of Groups in Proteins by Adjustment of H-bond Geometry
S. Scheiner
Biophys. J., 47, 95a (1985)
5. Quantum Mechanical Studies of Proton Translocation in Biological Systems
S. Scheiner
In Proceedings of the Second US-Romanian Exchange Workshop on the Role of Water and Ions in
Biological Membrane Function, J. Bioenergetics and Biomembranes, 17, 398 (1985).
6. Participation of the Carboxyl Group in Proton Transfers
S. Scheiner
Biophys. J., 49, 481a (1986)
7. Ab Initio Studies of Small H-Bonded Clusters
S. Scheiner
Abstracts, Division of Physical Chemistry, American Chemical Society, 198th National Meeting,
September, 1989, 176.
8. Principles of Proton Transfer Reactions
S. Scheiner
Biochem., 29, 2183 (1990)
D. Book Reviews
1. S. Scheiner
Steve Scheiner, CV page 19
Theoretical & Physical Principles of Organic Reactivity, by Addy Pross
J. Mol. Struct., Theochem 1997 389, 199-200.
2. S. Scheiner
The Nature of the Hydrogen Bond, by G. Gilli and P. Gilli, Oxford
Int. J. Quantum Chem. 2010 110, 2719-2720.
Steve Scheiner, CV page 20
STEVE SCHEINER
PAPERS PUBLISHED
1.
Charge Relay System and Tetrahedral Intermediates in Acylation of Serine Proteinases
S. Scheiner, D. A. Kleier, and W. N. Lipscomb
Proc. Natl. Acad. Sci., USA, 1975 72, 2606-2610.
2.
Catalytic Mechanism of Serine Proteinases
S. Scheiner and W. N. Lipscomb
Proc. Natl. Acad. Sci., USA, 1976 73, 432-436.
3.
Nucleophilic Attack on Carbonyl Systems with Comments on Orbital Steering
S. Scheiner, W. N. Lipscomb, and D. A. Kleier
J. Am. Chem. Soc., 1976 98, 4770-4777.
4.
Comments on Orbital Steering
D. A. Kleier, S. Scheiner, and W. N. Lipscomb
Int. J. Quantum Chem: Quantum Biology Symp. No. 3, 1976 161-169.
5.
Hydrolysis of Peptides by Carboxypeptidase A
S. Scheiner and W. N. Lipscomb
J. Am. Chem. Soc., 1977 99, 3466-3472.
6.
Theoretical Studies of Environmental Effects on Protein Conformation: Flexibility of the Peptide
Bond
S. Scheiner and C. W. Kern
J. Am. Chem. Soc., 1977 99, 7042-7050.
7.
Energies of Polypeptides: Theoretical Conformational Study of Polyglycine Using Quantum
Mechanical Partitioning
S. Scheiner and C. W. Kern
Proc. Natl. Acad. Sci., USA, 1978 75, 2071-2075.
8.
Quantum Mechanical Partitioning of the Energies of Polypeptides: Conformational Study of
Polyglycine
S. Scheiner and C. W. Kern
J. Am. Chem. Soc., 1978 100, 7539-7548.
9.
Theoretical Study of Proton Transfers between Base Pairs of DNA
S. Scheiner and C. W. Kern
Chem. Phys. Letters, 1978 57, 331-333.
10. Molecular Orbital Study of Multiply Hydrogen Bonded Systems: Formic Acid Dimer and DNA
Base Pairs
S. Scheiner and C. W. Kern
J. Am. Chem. Soc., 1979 101, 4081-4085.
Steve Scheiner, CV page 21
11. Internal Rotations in Aliphatic Molecules: n-Butane and 2,2,3,3-Tetrafluorobutane
S. Scheiner
J. Am. Chem. Soc., 1980 102, 3723-3728.
12. Molecular Orbital Treatments of Hydrogen Bonded Systems. 2. Dimers of Water and HCN
S. Scheiner
Theor. Chim. Acta, 1980 57, 71-80.
13. Proton Transfer Potentials in Hydrogen-Bonded Systems. (H5O2)+
S. Scheiner
Int. J. Quantum Chem., Quantum Biol. Symp. No. 7, 1980 199-206.
14. Influence of Intramolecular Hydrogen Bonding on the Electronic Structure of Oxymorphone
S. Scheiner and V. M. Kolb
Proc. Natl. Acad. Sci., USA, 1980 77, 5602-5605.
15. Proton Transfers in Hydrogen Bonded Systems. Cationic Oligomers of Water
S. Scheiner
J. Am. Chem. Soc., 1981 103, 315-320.
16. Quantum Chemical Studies of Proton Transport in Biomembranes
S. Scheiner
Ann. N. Y. Acad. Sci., 1981 367, 493-509.
17. Proton Transfers in Hydrogen Bonded Systems. 2. Electron Correlation Effects in (N2H7)+
S. Scheiner and L. B. Harding
J. Am. Chem. Soc., 1981 103, 2169-2173.
18. Proton Transfers in Hydrogen Bonded Systems. 3. Electron Correlation Effects in (H3NHOH)+
S. Scheiner and L. B. Harding
Chem. Phys. Letters, 1981 79, 39-43.
19. Proton Transfers in Hydrogen Bonded Systems. 5. Analysis of Electronic Redistributions in
(N2H7)+
S. Scheiner
Int. J. Quantum Chem., Issue S8, 1981, 20, 221-229.
20. Proton Transfers in Hydrogen Bonded Systems. 6. Electronic Redistributions in (N2H7)+ and
(O2H5)+
S. Scheiner
J. Chem. Phys., 1981 75, 5791-5801.
21. Proton Transfers in Hydrogen Bonded Systems. 4. Cationic Dimers of NH3 and OH2
S. Scheiner
J. Phys. Chem., 1982 86, 376-382.
22. Comparison of Proton Transfers in Cationic Heterodimers and Homodimers of NH3 and OH2
Steve Scheiner, CV page 22
S. Scheiner
J. Chem. Phys., 1982 77, 4039-4050.
23. Møller-Plesset Treatment of Electron Correlation in (HOHOH)M. M. Szczesniak and S. Scheiner
J. Chem. Phys., 1982 77, 4586-4593.
24. Basis Set Dependence of Protonation Reactions of NH3, OH2, and SH2
S. Scheiner
Chem. Phys. Lett., 1982 93, 540-544.
25. Role of d Functions in Ab Initio Calculation of the Equilibrium Structure of H2S-HF
S. Scheiner
J. Chem. Phys., 1983 78, 599-600.
26. Ab Initio Study of Proton Transfers Including Effects of Electron Correlation
S. Scheiner, M. M. Szczesniak and L. D. Bigham
Int. J. Quantum Chem., 1983 23, 739-751.
27. Energetics and Electronic Rearrangements of Proton Transfer in (H3NHOH2)+
S. Scheiner
Int. J. Quantum Chem., 1983 23, 753-764).
28. Hydrogen Bonding of the Carbonyl Groups of Uridine Nucleosides
S. Scheiner
Biopolymers, 1983 22, 731-745.
29. Molecular Orbital Study of Proton Transfer in (H3NHOH2)+
S. Scheiner and L. B. Harding
J. Phys. Chem., 1983 87, 1145-1153.
30. Ab Initio Molecular Orbital Estimates of Charge Partitioning between Bjerrum and Ionic Defects
in Ice
S. Scheiner and J. F. Nagle
J. Phys. Chem., 1983 87, 4267-4272.
Steve Scheiner, CV page 23
31. Angular Dependence of the Interaction between the N-Lone Pair of Amines and a Proton:
Relevance to Drug-Receptor Systems
V. M. Kolb and S. Scheiner
J. Pharm. Sci., 1984 73, 389-392.
32. Interactions between Aromatic Systems: Dimers of Benzene and s-Tetrazine
J. B. Pawliszyn, M. M. Szczesniak and S. Scheiner
J. Phys. Chem., 1984 88, 1726-1730.
33. Studies of Dispersion Energy in Hydrogen-Bonded Systems. H2O-HOH,
H2O-HF, H3N-HF, HF-HF
M. M. Szczesniak and S. Scheiner
J. Chem. Phys., 1984 80, 1535-1542.
34. Proton Transfers between First and Second-Row Atoms: (H2OHSH2)+ and (H3NHSH2)+
S. Scheiner
J. Chem. Phys., 1984 80, 1982-1987
35. Improvement of Polarized Double-Zeta Basis Sets for Molecular Interactions. Complexes of
NH3, OH2 and FH with H+ and Li+
Z. Latajka and S. Scheiner
Chem. Phys. Lett., 1984 105, 435-439.
36. New Insights in the Clastic Binding Hypothesis for Opiate-Receptor Interactions. II. ProtonTransfer Mechanism
V. M. Kolb and S. Scheiner
J. Pharm. Sci., 1984 73, 719-723.
37. Effects of Basis Set and Electron Correlation on the Calculated Properties of the Ammonia Dimer
Z. Latajka and S. Scheiner
J. Chem. Phys., 1984 81, 407-409.
38. Theoretical Study of Internal Rotation in Perfluorobutadiene
T. Choudhury and S. Scheiner
J. Mol. Struct., Theochem., 1984 18, 373-379.
39. Ab Initio Study of FH-PH3 and ClH-PH3 including the Effects of Electron Correlation
Z. Latajka and S. Scheiner
J. Chem. Phys., 1984 81, 2713-2716.
40. Effects of Molecular Charge and Methyl Substitution on Proton Transfers between Oxygen
Atoms
E. A. Hillenbrand and S. Scheiner
J. Am. Chem. Soc., 1984 106, 6266-6273.
41. Ab Initio Comparison of H-bonds and Li-bonds: Complexes of LiF, LiCl, HF, and HCl with NH3
Z. Latajka and S. Scheiner
Steve Scheiner, CV page 24
J. Chem. Phys., 1984 81, 4014-4017
42. Theoretical Study of H2O-HF and H2O-HCl: Comparison with Experiment
M. M. Szczesniak, S. Scheiner and Y. Bouteiller
J. Chem. Phys., 1984 81, 5024-5030
43. Interactions Involving Aromatic Systems: Benzene + Acetylene
S. Scheiner and M. M. Szczesniak
Int. J. Quantum Chem., 1984 26, Issue S11, 201-208 .
44. Effects of External Ions on the Energetics of Proton Transfers across Hydrogen Bonds
S. Scheiner, P. Redfern and M. M. Szczesniak
J. Phys. Chem., 1985 89, 262-266.
45. Interactions between Benzene and DNA Bases. A Model of Intercalation.
S. Scheiner and M. M. Szczesniak
In 'Molecular Basis of Cancer, Part B: Macromolecular Recognition, Chemotherapy, and
Immunology", Ed. R. Rein, Alan R. Liss, Inc., New York, 1985, pp. 53-63.
46. Analysis of Proton Translocation through Hydrogen-Bonded Chains using Molecular Orbital
Methods
S. Scheiner and E. Hillenbrand
In "Water and Ions in Biological Systems", Eds. A. Pullman, V. Vasilescu & L. Packer, Plenum,
New York, 1985, pp. 571-584.
47. Comparison of Proton Transfers between First and Second Row Atoms: (H2SHSH2)+ and
(H2OHOH2)+
L. Bigham and S. Scheiner
J. Chem. Phys., 1985 82, 3316-3321.
48. Effects of External Ions on the Dynamics of Proton Transfer in a Hydrogen Bond
M. M. Szczesniak and S. Scheiner
J. Phys. Chem., 1985 89, 1835-1840.
49. Modification of pK Values Caused by Change in H-Bond Geometry
S. Scheiner and E. A. Hillenbrand
Proc. Natl. Acad. Sci., USA, 1985 82, 2741-2745.
50. Influence of Basis Set on the Calculated Properties of (H3N-HCl)
Z. Latajka and S. Scheiner
J. Chem. Phys., 1985 82, 4131-4134.
Steve Scheiner, CV page 25
51. Effects of Alkylation upon the Proton Affinities of Nitrogen and Oxygen Bases
P. Redfern and S. Scheiner
J. Comput. Chem., 1985 6, 168-172.
52. Comparison between Proton Transfers involving Carbonyl and Hydroxyl Oxygens
S. Scheiner and E. A. Hillenbrand
J. Phys. Chem., 1985 89, 3053-3060.
53. Contribution of Dispersion to the Properties of H2S--HF and H2S--HCl
M. M. Szczesniak and S. Scheiner
J. Chem. Phys., 1985 83, 1778-1783
54. Theoretical Studies of Proton Transfers
S. Scheiner
Acc. Chem. Res., 1985 18, 174-180.
55. Role of Polarization Functions in Cation Binding. H3N-Li+ and H2O-Li+
Z. Latajka and S. Scheiner
Chem. Phys., 1985 98, 59-70.
56. Analysis of the Principles Governing Proton Transfer Reactions. Comparison of the Imine and
Amine Groups
E. A. Hillenbrand and S. Scheiner
J. Am. Chem. Soc., 1985 107, 7690-7696.
57. The Potential Energy Surface of (NH3)2
Z. Latajka and S. Scheiner
J. Chem. Phys., 1986 84, 341-347.
58. Contribution of Dispersion to the Properties of H-Bonded Systems. Complexes of HF and HCl
with NH3, PH3, H2O, and H2S
S. Scheiner, M. M. Szczesniak and Z. Latajka
J. Mol. Struct., Theochem, 1986 135, 179-188.
59. Energetics of Proton Transfer between Carbon Atoms. (H3CH--CH3)Z. Latajka and S. Scheiner
Int. J. Quantum Chem., 1986 29, 285-292.
60. Factors Influencing Proton Positions in Biomolecules
S. Scheiner, P. Redfern and E. A. Hillenbrand
Int. J. Quantum Chem., 1986 29, 817-827.
61. The Basis Set Dependence of Structures and Energies of Various States of Cyclodisiloxane
R. Brenstein and S. Scheiner
Int. J. Quantum Chem., 1986 29, 1191-1208.
62. Correction of the Basis Set Superposition Error in SCF and MP2 Interaction Energies. The Water
Steve Scheiner, CV page 26
Dimer
M. M. Szczesniak and S. Scheiner
J. Chem. Phys., 1986 84, 6328-6335.
63. Quantum Mechanical Test of Marcus Theory. Effects of Alkylation upon Proton Transfer
S. Scheiner and P. Redfern
J. Phys. Chem., 1986 90, 2969-2974.
64. Ab Initio Study of Structure and Cooperativity in H3N-HF-HF and H3P-HF-HF
I. J . Kurnig, M. M. Szczesniak and S. Scheiner
J. Phys. Chem., 1986 90, 4253-4258.
65. Effect of Secondary Basis Set Superposition Error upon Calculated Vibrational Intensities
M. M. Szczesniak and S. Scheiner
Chem. Phys. Letters, 1986 131, 230-236.
66. Additivity of the Effects of External Ions and Dipoles upon the Energetics of Proton Transfer
I. J. Kurnig and S. Scheiner
Int. J. Quantum Chem., Quantum Biology Symposium 13, 1986 71-79.
67. Analysis of the Principles Governing Proton-Transfer Reactions. Carboxyl Group
E. A. Hillenbrand and S. Scheiner
J. Am. Chem. Soc., 1986 108, 7178-7186.
68. Kinetics of Proton Transfer in (H3CH··CH3)S. Scheiner and Z. Latajka
J. Phys. Chem., 1987 91, 724-730.
69. The Proton Position in Hydrogen Halide - Amine Complexes. BrH-NH3 and BrH-NH2CH3
Z. Latajka, S. Scheiner and H. Ratajczak
Chem. Phys. Lett., 1987 135, 367-372; Err. 1987 138, 384.
70. Basis Sets for Molecular Interactions. 1. Construction and Tests on (HF)2 and (H2O)2
Z. Latajka and S. Scheiner
J. Comput. Chem., 1987 8, 663-673.
71. Basis Sets for Molecular Interactions. 2. Application to H3N-HF, H3N-HOH, H2O-HF, (NH3)2,
and H3CH-OH2
Z. Latajka and S. Scheiner
J. Comput. Chem., 1987 8, 674-682.
Steve Scheiner, CV page 27
72. Hydrogen Bonding and Proton Transfers Involving Triply Bonded Atoms. HCN and HCCH
S. Cybulski and S. Scheiner
J. Am. Chem. Soc., 1987 109, 4199-4206.
73. Primary and Secondary Basis Set Superposition Error at the SCF and MP2 Levels.
H3N--Li+ and H2O--Li+
Z. Latajka and S. Scheiner
J. Chem. Phys., 1987 87, 1194-1204.
74. Vibrational Frequencies and Intensities of H-Bonded Systems. 1:1 and 1:2 Complexes of NH3
and PH3 with HF
I. J. Kurnig, M. M. Szczesniak and S. Scheiner
J. Chem. Phys., 1987 87, 2214-2224.
75. Three Dimensional Spatial Characteristics of Primary and Secondary Basis Set Superposition
Error
Z. Latajka and S. Scheiner
Chem. Phys. Lett., 1987 140, 338-343.
76. Structure, Energetics, and Vibrational Spectrum of H2O..HCl
Z. Latajka and S. Scheiner
J. Chem. Phys., 1987 87, 5928-5936.
77. Ab Initio Investigation of the Structure of Hydrogen Halide - Amine Complexes in the Gas
Phase and in a Polarizable Medium
I. J. Kurnig and S. Scheiner
Int. J. Quantum Chem., 1987, 32, Issue S14, 47-56.
78. Theoretical Vibrational Study of the FX..O(CH3)2 Hydrogen-Bonded Complex
Y. Bouteiller, C. Mijoule, M. M. Szczesniak and S. Scheiner
J. Chem. Phys., 1988 88, 4861-4866.
79. Ab Initio Investigation of Interactions between Local Anesthetics and Receptor. Complexes
Involving Amine, Phosphate, Amide, Na+, K+, Ca2+ and ClM. Remko and S. Scheiner
J. Pharm. Sci., 1988 77, 304-308.
80. Is CN- Significantly Anisotropic? Comparison of CN- vs. Cl-: Clustering with HCN and
Condensed Phase Thermochemistry
M. Meot-Ner, S. M. Cybulski, S. Scheiner and J. F. Liebman
J. Phys. Chem., 1988 92, 2738-2745.
Steve Scheiner, CV page 28
81. Structure, Energetics, and Vibrational Spectra of H-Bonded Systems. Dimers and Trimers of HF
and HCl
Z. Latajka and S. Scheiner
Chem. Phys., 1988 122, 413-430.
82. Vibrational Frequencies and Intensities of H-bonded and Li-bonded Complexes. H3N..HCl and
H3N..LiCl
M. M. Szczesniak, I. J. Kurnig and S. Scheiner
J. Chem. Phys., 1988 89, 3131-3138.
83. Effects of Electron Correlation upon Molecular Interactions. Correction of the Electrostatic
Interaction between DNA Bases
M. M. Szczesniak, S. Scheiner and P. Hobza
J. Mol. Struct., Theochem, 1988 179, 177-184.
84. Accurate Evaluation of SCF and MP2 Components of Interaction Energies. Complexes of HF,
OH2 and NH3 with Li+
M. M. Szczesniak and S. Scheiner
Coll. Czech. Chem. Commun., 1988 53, 2214-2229.
85. Relationship between the Angular Characteristics of a H-bond and the Energetics of Proton
Transfer Occurring Within
S. Scheiner
J. Mol. Struct., 1988 177, 79-91.
86. The Geometry and Internal Rotational Barrier of Carbamic Acid and Several Derivatives
M. Remko and S. Scheiner
J. Mol. Struct., Theochem, 1988 180, 175-188.
87. Effects of External Ions upon Proton Transfer Reactions. H-Bonded Systems Containing
HCOOH
S. Scheiner and T. Das
Int. J. Quantum Chem., 1988 34, Issue S15, 137-147.
88. Ab Initio Investigation of Hydrogen Bonding by Carbamates. Complexes including
N-methyl methylcarbamate, N-phenyl methylcarbamate, dimethyl ether, and methyl acetate
M. Remko and S. Scheiner
J. Mol. Struct., Theochem, 1988 181, 19-24.
89. Hydrogen Bonding and Proton Transfers Involving the Carboxylate Group
S. M. Cybulski and S. Scheiner
J. Am. Chem. Soc., 1989 111, 23-31.
Steve Scheiner, CV page 29
90. Factors Contributing to Distortion Energies of Bent H-Bonds. Implications for Proton Transfer
Potentials
S. M. Cybulski and S. Scheiner
J. Phys. Chem., 1989 93, 6565-6574.
91. The Potential Energy Surface and Equilibrium Geometry of Ar··PH3
Z. Latajka and S. Scheiner
J. Mol. Struct., 1989 198, 205-213.
92. Dissection of Basis Set Superposition Error at SCF and Correlated Levels. HF Dimer
Z. Latajka and S. Scheiner
J. Mol. Struct., Theochem, 1989 199, 9-22.
93. Structure and Energetics of Weakly Bound Complexes. Systems Incorporating NH3 and PH3
S. Scheiner
J. Mol. Struct. 1989 200, 117-129.
94. Nonadditive effects in HF and HCl trimers.
G. Chalasinski, S. M. Cybulski, M. M. Szczesniak, S. Scheiner
J. Chem. Phys. 1989 91, 7048-7056.
95. Analysis of the Potential Energy Surface of Ar...NH3
G. Chalasinski, S. M. Cybulski, M. M. Szczesniak and S. Scheiner
J. Chem. Phys. 1989 91, 7809-7817.
96. Ab Initio Studies of the Structure, Energetics, and Vibrational Spectra of Hydrogen-Bonded
Systems
S. Scheiner
J. Mol. Struct., Theochem, 1989 202, 177-192.
97. Perturbations of Proton Transfer Potentials Caused by Polar Molecules
S. Scheiner, R. Wang, L. Wang
Int. J. Quantum Chem., Quantum Biology Symposium 16, 1989 211-217.
98. Structure, Energetics, and Vibrational Spectrum of H3N..HOH
Z. Latajka and S. Scheiner
J. Phys. Chem. 1990 94, 217-221.
99. Ab Initio Investigations of the Hydrolysis of the Carbamate Bond
M. Remko and S. Scheiner
J. Mol. Struct., (Theochem) 1990 204, 331-335.
Steve Scheiner, CV page 30
100. Comparison of Morokuma and Perturbation Theory Approaches to Decomposition of Molecular
Interaction Energy. (NH4)+...NH3
S. M. Cybulski, S. Scheiner
Chem. Phys. Lett. 1990 166, 57-64.
101. Potential Energy Surface for Dispersion Interaction in (H2O)2 and (HF)2
M. M. Szczesniak, R. J. Brenstein, S. M. Cybulski, S. Scheiner
J. Phys. Chem. 1990 94, 1781-1788.
102. Factors Contributing to Distortion Energies of Bent H-Bonds. 2. Imine, Carbonyl, Carboxyl and
Carboxylate Groups
S. M. Cybulski and S. Scheiner
J. Phys. Chem., 1990 94, 6106-6116.
103. Intermolecular Potential of the Methane Dimer and Trimer
M. M. Szczesniak, G. Chalasinski, S. M. Cybulski, and S. Scheiner
J. Chem. Phys. 1990 93, 4243-4253.
104. Correlation between Interaction Energy and Shift of the Carbonyl Stretching Frequency
Z. Latajka, S. Scheiner
Chem. Phys. Lett. 1990 174, 179-184.
105. Isotropy in Ionic Interactions. 2. How Spherical is the Ammonium Ion? Comparison of the GasPhase Clustering Energies and Condensed-Phase Thermochemistry of K+ and NH4+
J. F. Liebman, M. J. Romm, M. Meot-Ner, S. M. Cybulski, S. Scheiner
J. Phys. Chem. 1991 95, 1112-1119.
106. Ab Initio Study of the Intermolecular Potential of Ar--H2O
G. Chalasinski, M. M. Szczesniak, S. Scheiner
J. Chem. Phys. 1991 94, 2807-2816.
107. Theoretical Vibrational Study of FX··NH3 (X=H,D,Li) Complexes
Y. Bouteiller, Z. Latajka, H. Ratajczak, S. Scheiner
J. Chem. Phys. 1991 94, 2956-2960.
108. Ab Initio Study of Intermolecular Potential of H2O Trimer
G. Chalasinski, M. M. Szczesniak, P. Cieplak, S. Scheiner
J. Chem. Phys. 1991 94, 2873-2883.
109. Ab Initio Investigation of Interactions between Models of Membrane-Active Compounds and
Polar Groups of Membranes: Complexes involving Amine, Ether, Amide, Phosphate, and
Carboxylate
M. Remko, S. Scheiner
J. Pharm. Sci. 1991 80, 328-332.
Steve Scheiner, CV page 31
110. Correlated Proton Transfer Potentials. (HO-H-OH)- and (H2O-H-OH2)+
Z. Latajka, S. Scheiner
J. Mol. Struct., Theochem 1991 234, 373-385.
111. Effect of Intermolecular Orientation upon Proton Transfer within a Polarizable Medium
S. Scheiner, X. Duan
Biophys. J. 1991 60, 874-883.
112. AM1 and Ab Initio Studies of Aminomethylphosphonic Acid
Z. Latajka, H. Ratajczak, S. Scheiner, J. Barycki
J. Mol. Struct., Theochem 1991 235, 417-422.
113. Ab Initio Studies of Hydrogen-Bonded Complexes between Uracil and HCl
Z. Latajka, H. Ratajczak, Th. Zeegers-Huyskens, S. Scheiner
J. Mol. Struct., Theochem 1991 235, 409-415.
114. Effect of Proton Transfer on Neighboring Hydrogen Bond Strength
S. Scheiner, W. O. Yu
Int. J. Quantum Chem., 1991 40, Issue S18, 37-48.
115. Deprotonation Energies of Ground and Excited States of HCN
V. Marudarajan, S. Scheiner
Chem. Phys. Lett. 1991 186, 356-362.
116. Deprotonation Energy and Charge Redistribution in Excited States of Acetylene
V. Marudarajan, S. Scheiner
J. Phys. Chem. 1991 95, 10280-10284.
117. On the Underlying Source of Energetics of Bending of Hydrogen Bonds
S. Scheiner
J. Mol. Struct., Theochem 1992 256, 1-16.
118. Effect of Bond Multiplicity upon Hydrogen Bonding and Proton Transfers. Double Bonded
Atoms
S. Scheiner, L. Wang
J. Am. Chem. Soc. 1992 114, 3650-3655.
119. Energetics, Proton Transfer Rates, and Kinetic Isotope Effects in Bent Hydrogen Bonds
X. Duan, S. Scheiner
J. Am. Chem. Soc. 1992 114, 5849-5856.
120. Analytic Functions Fit to Proton Transfer Potentials
X. Duan, S. Scheiner
J. Mol. Struct. 1992 270, 173-185.
Steve Scheiner, CV page 32
121. Basis Set Superposition Error in Proton Transfer Potentials
Z. Latajka, S. Scheiner, G. Chalasinski
Chem. Phys. Lett. 1992 196, 384-389.
122. Fundamental Aspects of Lithium Ion Transfer
X. Duan, S. Scheiner
J. Phys. Chem. 1992 96, 7971-7975.
123. The Proton Position in Amine-HX (X=Br, I) Complexes
Z. Latajka, S. Scheiner, H. Ratajczak
Chem. Phys. 1992 166, 85-96.
124. Modeling of Coupled Proton Transfers by Analytic Functions
X. Duan, S. Scheiner
Int. J. Quantum Chem. 1992 QBS19, 109-124.
125. Calculation of Barriers to Proton Transfer Using a Variety of Electron Correlation Methods
K. Luth, S. Scheiner
Int. J. Quantum Chem. 1992 44, Issue S19, 817-835.
126. Calculation of Barriers to Proton Transfer Using Variations of Multi-Configuration SelfConsistent Field Methods. I. Combinations of Orbitals
K. Luth, S. Scheiner
J. Chem. Phys. 1992 97, 7507-7518.
127. Calculation of Barriers to Proton Transfer Using Variations of Multi-Configuration SelfConsistent Field Methods. II. Configuration Interaction
K. Luth, S. Scheiner
J. Chem. Phys. 1992 97, 7519-7527.
128. Proton Transfer in the Ground and First Excited Triplet States of Malonaldehyde
Z. Latajka, S. Scheiner
J. Phys. Chem. 1992 96, 9764-9767.
129. Proton-Donor Properties of Water and Ammonia in van der Waals Complexes with Rare Gas
Atoms. Kr-H2O and Kr-NH3
G. Chalasinski, M.M. Szczesniak, S. Scheiner
J. Chem. Phys. 1992 97, 8181-8187.
130. Variational Transition State Theory Calculation of Proton Transfer Dynamics in (H3CH··CH3)A. D. Isaacson, L. Wang, S. Scheiner
J. Phys. Chem. 1993 97, 1765-1769.
Steve Scheiner, CV page 33
131. Hydrogen Bonding and Proton Transfers of the Amide Group
S. Scheiner, L. Wang
J. Am. Chem. Soc. 1993 115, 1958-1963.
132. Ground and Excited State Intramolecular Proton Transfer in OCCNN Ring
X. Duan, S. Scheiner
Chem. Phys. Lett. 1993 204, 36-44.
133. Proton-Donor Properties of Water and Ammonia in van der Waals Complexes. Be-H2O and BeNH3
G. Chalasinski, M.M. Szczesniak, S. Scheiner
J. Chem. Phys. 1993 98, 7020-7028.
134. Applicability of the Marcus Equation to Proton Transfer in Symmetric and Unsymmetric Systems
S. Scheiner, X. Duan
J. Mol. Struct., Theochem 1993 285, 27-32.
135. Behavior of Interaction Energy and Intramolecular Bond Stretch in Linear and Bifurcated
Hydrogen Bonds
X. Duan, S. Scheiner
Int. J. Quantum Chem 1993 48, Issue S20, 181-190.
136. Modeling Proton Transfer Potentials in Angularly Deformed Hydrogen Bonds
X. Duan, S. Scheiner, R. Wang
Int. J. Quantum Chem. 1993 48, Issue S20, 77-87.
137. Comparison of Ground and Triplet State Geometries of Malonaldehyde
K. Luth, S. Scheiner
Int. J. Quantum Chem. 1993 48, Issue S27, 419-429.
138. Relationship between Strength of Hydrogen Bond and Barrier to Proton Transfer
S. Scheiner
J. Mol. Struct., Theochem 1994 307, 65-71.
139. Molecular Modeling of the Antiarrhythmic - Receptor Interaction
M. Remko, S. Scheiner, B. M. Rode
J. Mol. Struct. 1994 307, 35-46.
140. Variation of Atomic Charges during Proton Transfer in Hydrogen Bonds
J. Florian, S. Scheiner
J. Comput. Chem. 1994 15, 553-560.
141. Excited State Energetics and Proton Transfer Barriers in Malonaldehyde
K. Luth, S. Scheiner
J. Phys. Chem. 1994 98, 3582-3587.
142. Calculation of Deuterium Isotope Effects in Proton Transfer Reactions
Steve Scheiner, CV page 34
S. Scheiner
J. Mol. Struct. 1994 321, 1-10.
143. The Ionic Hydrogen Bond. 5. Polydentate and Solvent-Bridged Structures. Complexing of the
Proton and the Hydronium Ion by Polyethers
M. Meot-Ner, L. W. Sieck, S. Scheiner, X. Duan
J. Am. Chem. Soc. 1994 116, 7848-7856.
144. Ab Initio Study of He(1S) + Cl2(X 1g, 3u) Potential Energy Surfaces
G. Chalasinski, M. Gutowski, M. M. Szczesniak, J. Sadlej, S. Scheiner
J. Chem. Phys. 1994 101, 6800-6809.
145. Theoretical Study of Hydrogen Bonding and Proton Transfer in the Ground and Lowest Excited
Singlet States of Tropolone
M.V. Vener, S. Scheiner, N.D. Sokolov
J. Chem. Phys. 1994 101, 9755-9765.
146. Bent Hydrogen Bonds and Proton Transfers
S. Scheiner
Acc. Chem. Res. 1994 27, 402-408
147. Theoretical-Study On The Analytic-Functions Fitting To Proton-Transfer Potentials In WaterSystem
R.S. Wang, Z.M. Su, S. Scheiner
Acta Chimica Sinica, 1994, 52, 1150-1154
148. Ab Initio Study of the Structure of Guanine-Cytosine Base Pair Conformers in Gas Phase and
Polar Solvents
J. Florian, J. Leszczynski, S. Scheiner
Mol. Phys. 1995 84, 469-480.
149. Critical Assessment of Density Functional Methods for Study of Proton Transfer Processes.
(FHF)Z. Latajka, Y. Bouteiller, S. Scheiner
Chem. Phys. Lett. 1995 234, 159-164.
150. Proton and Lithium Ion Transfer between Two Water Molecules with an External Restraining
Force
T. Kar, S. Scheiner
J. Am. Chem. Soc. 1995 117, 1344-1351.
Steve Scheiner, CV page 35
151. Hydrogen Bonding and Proton Transfer in the Ground and Lowest Excited Singlet States of oHydroxyacetophenone
M.V. Vener, S. Scheiner
J. Phys. Chem. 1995 99, 642-649.
152. Proton Transfer in Ground and Excited Electronic States of Glyoxalmonohydrazine
K. Luth, S. Scheiner
J. Phys. Chem. 1995 99, 7352-7359.
153. Hardness Profiles of Some 1,2-Hydrogen Shift Reactions
T. Kar, S. Scheiner
J. Phys. Chem. 1995 99, 8121-8124.
154. Transfer of a Proton between N atoms in Excited Electronic States of 1,5-diaza-1,3-pentadiene
C. Rovira, S. Scheiner
J. Phys. Chem. 1995 99, 9854-9861.
155. Site-Site Function and Successive Reaction Counterpoise Calculation of Basis Set Superposition
Error for Proton Transfer
A. J. Abkowicz, Z. Latajka, S. Scheiner, G. Chalasinski
J. Mol. Struct., Theochem 1995 342, 153-159.
156. The Nonexistence of Specially Stabilized Hydrogen Bonds in Enzymes
S. Scheiner, T. Kar
J. Am. Chem. Soc. 1995 117, 6970-6975.
157. Proton Transfer in H5O2+ and H3O2- with an External Restraining Force
T. Kar, S. Scheiner
Int. J. Quantum Chem 1995 56, Issue S29, 567-575.
158. Relative Stability of Hydrogen and Deuterium Bonds
S. Scheiner, M. Cuma
J. Am. Chem. Soc. 1996 118 1511-1521.
159. Complexing of the Ammonium Ion by Polyethers. Comparative Complexing Thermochemistry of
Ammonium, Hydronium and Alkali Ions
M. Meot-Ner, L. W. Sieck, J. F. Liebman, S. Scheiner
J. Phys. Chem. 1996 100 6445-6450.
160. The Proton Transfer Properties of Imidazole
S. Scheiner, M. Yi
J. Phys. Chem. 1996 100 9235-9241.
Steve Scheiner, CV page 36
161. Influence of Electron Correlation Effects on Calculated Properties and Vibrational Spectra of
FF...NH3 and FCl...NH3 charge transfer complexes
Z. Latajka, S. Scheiner, Y. Bouteiller, H. Ratajczak
J. Mol. Struct., 1996 376 343-351.
162. Characterization of Ground and Excited Electronic State Deprotonation Energies of Systems
Containing Double Bonds using Natural Bond Orbital Analysis
J. K. Badenhoop, S. Scheiner
J. Chem. Phys. 1996 105 4675-4691.
163 Proton Transfer between Phenol and Ammonia in Ground and Excited Electronic States
M. Yi and S. Scheiner
Chem. Phys. Lett. 1996 262 567-572.
164. Three-Center Bond Index Profiles
T. Kar, S. Scheiner
J. Mol. Struct., Theochem 1996 370 45-49.
165. Structure, Energetics and Vibrational Spectra of Dimers, Trimers, and Tetramers of HX (X = Cl,
Br, I)
Z. Latajka and S. Scheiner
Chem. Phys. 1997 216 37-52.
166. BN-Naphthalene and Carbon-Containing Derivatives: An Ab Initio Study
T. Kar, D. E. Elmore, S. Scheiner
J. Mol. Struct., Theochem 1997 392 65-74.
167 Influence of Isotopic Substitution on Strength of Hydrogen Bonds of Common Organic Groups
M. Cuma and S. Scheiner
J. Phys. Org. Chem. 1997 10 383-395.
168. Excited State Intramolecular Proton Transfer in Anionic Analogues of Malonaldehyde
S. Scheiner, T. Kar, M. Cuma
J. Phys. Chem. A 1997 101 5901-5909.
169. Intermolecular MH...HF Bonding in Monohydride Mo and W Complexes
G. Orlova, S. Scheiner
J. Phys. Chem. A 1998 102 260-269.
170. Effect of Nonproximate Atomic Substitution on Excited State Intramolecular Proton Transfer
M. Cuma, C. Thompson, S. Scheiner
J. Comput. Chem. 1998 19 129-138.
Steve Scheiner, CV page 37
171. Ab Initio Calculations of Hardness and Chemical Potential of Open Shell Systems Using SCF,
MP2, and MP4 Methods
T. Kar, S. Scheiner, A.B. Sannigrahi
Theochem. 1998 427 79-85.
172. Intermolecular H...H Bonding and Proton Transfer in Semisandwich Re and Ru Complexes
G. Orlova, S. Scheiner
J. Phys. Chem. A 1998 102 4813-4818.
173. Hardness and Chemical Potential Profiles for Some Open Shell HAB  HBA Type Reactions.
Ab Initio and Density Functional Study
T. Kar, S. Scheiner, A.B. Sannigrahi
J. Phys. Chem. A 1998 102 5967-5973.
174. Ionic Hydrogen Bonds in Bioenergetics. 3. Proton Transport in Membranes, Modeled by
Ketone/Water Clusters
M. Meot-Ner, S. Scheiner, W. O. Yu
J. Am. Chem. Soc. 1998 120 6980-6990.
175. Competition between Rotamerization and Proton Transfer in o-Hydroxybenzaldehyde
M. Cuma, S. Scheiner, T. Kar
J. Am. Chem. Soc. 1998 120 10497-10503.
176. Inter- and Intramolecular Hydrogen Bonds with Transition Metal Atoms in Metallocenes of the
Iron Subgroup
G. Orlova, S. Scheiner
Organometallics 1998 17 4362-4367.
177. Structure, Stability, and Bonding of BC2N: An Ab Initio Study
T. Kar, M. Cuma, S. Scheiner
J. Phys. Chem. A 1998 102 10134-10141.
178. Activation and Cleavage of H-R Bonds through Intermolecular H...H Bonding upon Reaction of
Proton Donors HR with 18-Electron Transition Metal Hydrides
G. Orlova, S. Scheiner, T. Kar
J. Phys. Chem. A 1999 103 514-520.
179. Effect of Adjoining Aromatic Ring upon Excited State Proton Transfer. o-Hydroxybenzaldehyde.
M. Cuma, S. Scheiner, T. Kar
Theochem. 1999 467 37-49.
Steve Scheiner, CV page 38
180. Comparison of Methods for Calculating the Properties of Intramolecular Hydrogen Bonds.
Excited State Proton Transfer
T. Kar, S. Scheiner, M. Cuma
J. Chem. Phys. 1999 111 849-858.
181. Effects of Chemical Substitution upon Excited State Proton Transfer. Fluoroderivatives of
Salicylaldimine
M. Forés and S. Scheiner
Chem. Phys. 1999 246 65-74
182. Ionic Hydrogen Bond Effects on the Acidities, Basicities, Solvation, Solvent Bridging, and SelfAssembly of Carboxylic Groups
M. Meot-Ner, D. Elmore, S. Scheiner
J. Am. Chem. Soc. 1999 121 7625-7635
183. Fundamental Properties of the CH...O Interaction: Is It a True Hydrogen Bond?
Y. Gu, T. Kar, S. Scheiner
J. Am. Chem. Soc. 1999 121 9411-9422
184. Does Thermochemical Mimicry Extend to Gibbs Energies? The Differences of K+ and NH4+, and
of Na+ and H3O+
J.F. Liebman, S. Scheiner
Struct. Chem. 1999 10 391-392
185. Calculation of Isotope Effects from First Principles
S. Scheiner
Biochim. Biophys. Acta 2000 1458 28-42
186. Evaluation of the H-Bonding Properties of CH...O Interactions Based upon NMR Spectra
S. Scheiner, Y. Gu, T. Kar
J. Mol. Struct. (Theochem) 2000 500 441-452
187. Theoretical Studies of Excited State Proton Transfer in Small Model Systems
(Invited Feature Article)
S. Scheiner
J. Phys. Chem. A 2000 104 5898-5909
188. Comparison of the CH...N and CH...O Interactions Involving Substituted Alkanes
Y. Gu, T. Kar, S. Scheiner
J. Mol. Struct. 2000 552 17-31
189. Structure, Stability and Bonding of (BC2N)n, n=2,3: An Ab Initio Study
T. Kar, M. Cuma, S. Scheiner
J. Mol. Struct. 2000 556 275-281
Steve Scheiner, CV page 39
190. Strength of the CH∙∙∙O Hydrogen Bond of Amino Acid Residues
S. Scheiner, T. Kar, Y. Gu
J. Biol. Chem. 2001 276 9832-9837
191. Electronic Structure and Bonding in Metal Phthalocyanines, Metal = Fe, Co, Ni, Cu, Zn, Mg
M.-S. Liao, S. Scheiner
J. Chem. Phys. 2001 114 9780-9791
192. Proton Conduction by a Chain of Water Molecules in Carbonic Anhydrase
A. Isaev, S. Scheiner
J. Phys. Chem. B 2001 105 6420-6426
193. Boron-Nitrogen (BN) Substitution Patterns in C/BN Hybrid Fullerenes: C60-2x(BN)x (x=1-7)
J. Pattanayak, T. Kar, S. Scheiner
J. Phys. Chem. 2001 105 8376-8384
194. Insertion of Lithium Ions into Carbon Nanotubes: An Ab Initio Study
T. Kar, J. Pattanayak, S. Scheiner
J. Phys. Chem. A 2001 105 10397-10403
195. Influence of Hybridization and Substitution upon the Properties of the CH∙∙O Hydrogen Bond
S. Scheiner, S. J. Grabowski, T. Kar
J. Phys. Chem. A 2001 105 10607-10612
196. Analytic Function Fit of Potential Energy of Proton Transfer in N2H7+
Rong-Shun Wang, Xiu-Mei Pan, Zhong-Min Su and Steve Scheiner
Huaxue Xuebao 2001 59 2056-2062
197. Substituent Effects upon Protonation-Induced Red Shift of Phenyl-Pyridine Copolymers
S. Scheiner, T. Kar
J. Phys. Chem. B 2002 106 534-539
198. Electronic Structure and Bonding in Unligated and Ligated FeII Porphyrins
M.-S. Liao, S. Scheiner
J. Chem. Phys. 2002 116 3635-3645
199. Red versus Blue-Shifting Hydrogen Bonds: Are There Fundamental Distinctions?
S. Scheiner, T. Kar
J. Phys. Chem. A 2002 106 1784-1789.
200. Boron-Nitrogen (BN) Substitution of Fullerenes: C60 to C12B24N24 CBN ball
J. Pattanayak, T. Kar, S. Scheiner
J. Phys. Chem. A 2002 106 2970-2978
201. Electronic Structure and Bonding in Metal Porphyrins, Metal = Fe, Co, Ni, Cu, Zn
M.-S. Liao, S. Scheiner
J. Chem. Phys. 2002 117 205-219
Steve Scheiner, CV page 40
202. Acetylene as Potential Hydrogen-Bond Proton Acceptor
S. Scheiner, S. J. Grabowski
J. Mol. Struct. 2002 615 209-218
203. A Comparative Study of Metal-Porphyrins, -Porphyrazines, and -Phthalocyanines
M.-S. Liao, S. Scheiner
J. Comput. Chem. 2002 23 1391-1403
204. Comparison of Various Types of Hydrogen Bonds Involving Aromatic Amino Acids
S. Scheiner, T. Kar, J. Pattanayak
J. Am. Chem. Soc. 2002 124 13257-13264
205. Relativistic Effects in Iron-, Ruthenium-, and Osmium Porphyrins
M.-S. Liao, S. Scheiner
Chem. Phys. 2002 285 195-206
206. Substituent Effects upon Protonation-Induced Red Shift of Phenyl-Pyridine Copolymers
S. Scheiner, T. Kar
Polym. Prepr. (Am. Chem. Soc., Div. Polym. Chem.) 2002 43 50-51
207. Electronic Structure and Bonding in Metal Porphyrins and Phthalocyanines
S. Scheiner and M.-S. Liao
Polym. Prepr. (Am. Chem. Soc., Div. Polym. Chem.) 2002 43 96-97
208. -Substituted Copper Porphyrin Cations: A2u or A1u Radicals?
M.-S. Liao, S. Scheiner
Chem. Phys. Lett. 2003 367 199-206
209. Performance Assessment of Density-Functional Methods for Study of Charge-Transfer
Complexes
M.-S. Liao, Y. Lu, S. Scheiner
J. Comput. Chem. 2003 24 623-631
210. Comparison of BN and AlN Substitution on the Structure and Properties of C60 Fullerene
J. Pattanayak, T. Kar, S. Scheiner
J. Phys. Chem. A 2003 107 4056-4065
211. A DFT/TDDFT Study of Group 4A Metal Porphyrins
M.-S. Liao, S. Scheiner
Mol. Phys. 2003 101 1227-1238
212. Comparison between Hydrogen and Dihydrogen Bonds among H3BNH3, H2BNH2, and NH3
T. Kar, S. Scheiner
J. Chem. Phys. 2003 119 1473-1482
213. Rules for BN-Substitution in BCN-Fullerenes. Separation of BN and C Domains
Steve Scheiner, CV page 41
T. Kar, J. Pattanayak, S. Scheiner
J. Phys. Chem. A 2003 107 8630-8637
214. DFT Calculations and Spectral Measurements of Charge-Transfer Complexes Formed by
Aromatic Amines and Nitrogen Heterocycles with Tetracyanoethylene and with Chloranil
M.-S. Liao, Y. Lu, V. D. Parker, S. Scheiner
J. Phys. Chem. A 2003 107 8939-8948
215. CH··F Hydrogen Bonds. Dimers of Fluoromethanes
E. Kryachko, S. Scheiner
J. Phys. Chem. A 2004 108 2527-2535
216. Actinyls in Expanded Porphyrin. A Relativistic Density Functional Study
M.-S. Liao, T. Kar, S. Scheiner
J. Phys. Chem. A 2004 108 3056-3063
217. Substitution Patterns in Mono BN-Fullerenes: Cn (n = 20, 24, 28, 32, 36 and 40)
J. Pattanayak, T. Kar, S. Scheiner
J. Phys. Chem. A 2004 108 7681-7685
218. Comparison of Cooperativity in CH∙∙O and OH∙∙O Hydrogen Bonds
T. Kar, S. Scheiner
J. Phys. Chem. A 2004 108 9161-9168
219. Effects of Peripheral Substituents and Axial Ligands on the Electronic Structure and Properties of
Iron Phthalocyanine
M.-S. Liao, T. Kar, S. M. Gorun, S. Scheiner
Inorg. Chem. 2004 43 7151-7161
220. Effect of Solvent upon CH∙∙O Hydrogen Bonds with Implications for Protein Folding
S. Scheiner, T. Kar
J. Phys. Chem. B 2005 109 3681-3689
221. Stepwise Hydration of Ionized Aromatics. Energies and Structures of the Hydrated Benzene
Cation, and the Mechanism of Deprotonation Reactions
Y. Ibrahim, M. Meot-Ner, E. H. Alshraeh, M. S. El-Shall, S. Scheiner
J. Am. Chem. Soc. 2005 127 7053-7064
Steve Scheiner, CV page 42
222. Theoretical Investigation of the Weakly Dihydrogen Bonded Complexes FArCCH∙∙HBeX (X = H,
F, Cl, Br)
M. Solimannejad, S. Scheiner
J. Phys. Chem. A (Letter) 2005 109 6137-6139
223. Effects of Peripheral Substituents on the Electronic Structure and Properties of Unligated and
Ligated Metal Phthalocyanines, Metal = Fe, Co, Zn
M.-S. Liao, J. D. Watts, M.-J. Huang, S. M. Gorun, T. Kar, S. Scheiner
J. Chem. Theory Comp. 2005 1 1201-1210
224. Relative Strengths of NH∙∙O and CH∙∙O Hydrogen Bonds between Polypeptide Chain Segments
S. Scheiner
J. Phys. Chem. B 2005 109 16132-16141
225. Theoretical Investigation of the Dihydrogen Bond Linking MH2 with HCCRgF (M=Zn,Cd;
Rg=Ar,Kr)
M. Solimannejad, S. Scheiner
J. Phys. Chem. A 2005 109 11933-11935.
226. Cooperativity of Conventional and Unconventional Hydrogen Bonds involving Imidazole
T. Kar, S. Scheiner
Int. J. Quantum Chem. 2006 106 843-851
227. Stabilities and Properties of Complexes Pairing Hydroperoxyl Radical with Monohalomethanes
M. Solimannejad, S. Scheiner
J. Phys. Chem. A 2006 110 5948-5951.
228. Weak Hydrogen Bonds in Complexes Pairing Monohalomethanes with Neutral Formic Acid
M. Solimannejad, S. Scheiner
Chem. Phys. Lett. 2006 424 1-6
229. Hydrogen Bonding of Radicals: Interaction of Dimethyl Ether with OOH, HOOH, and OOHM. Solimannejad, S. Scheiner
Chem. Phys. Lett. 2006 429 38-42
230. Contributions of NH∙∙O and CH∙∙O H-Bonds to the Stability of β-Sheets in Proteins
S. Scheiner
J. Phys. Chem. B 2006 110 18670-18679
Steve Scheiner, CV page 43
231. Theoretical Evidence for a NH∙∙XC Blue Shifting Hydrogen Bond: Complexes Pairing
Monohalomethanes with HNO
M. Solimannejad, S. Scheiner
J. Phys. Chem. A 2007 111 4431-4435
232. Minimum Energy Pathways for Proton-Transfer between Adjacent Sites Exposed to Water
R. Friedman, S. Fischer, E. Nachliel, S. Scheiner, M. Gutman
J. Phys. Chem. B 2007 111 6059-6070
233. The Strength with Which a Peptide Group Can Form a Hydrogen Bond Varies with the Internal
Conformation of the Polypeptide Chain
S. Scheiner
J. Phys. Chem. B 2007 111 11312-11317
234. Underlying Source of the Relation between Polypeptide Conformation and Strength of NH∙∙O
Hydrogen Bonds
S. Scheiner, T. Kar
J. Mol. Struct. 2007 844-845 166-172
235. Periodicity in Proton Conduction along a H-bonded Chain. Application to Biomolecules
A. Isaev, T. Kar, S. Scheiner
Int. J. Quantum Chem. 2007 108 607-616
236. Analysis of Complexes Pairing Hydroperoxyl Radical with Peroxyformic Acid
M. Solimannejad, S. Gh. Shirazi, S. Scheiner
J. Phys. Chem. A 2007 111 10717-10721
237. Bonding Rearrangements of Hydrogen Bonded Complexes involving Alkynes
E. S. Kryachko, S. Scheiner
J. Phys. Chem. A 2008 112 1940-1945
238. Theoretical Investigation of the Mechanism of LiH + NH3 → LiNH2 + H2
T. Kar, S. Scheiner, L. Li
J. Mol. Struct. Theochem 2008 857 111-114
239. Complexes Pairing Hypohalous Acids with Nitrosyl Hydride. Blue Shift of a NH Bond that is
Uninvolved in a H-bond
M. Solimannejad, S. Scheiner
J. Phys. Chem. A 2008 112 4120-4124
240. Analysis of Catalytic Mechanism of Serine Proteases. Viability of Ring-Flip Hypothesis
S. Scheiner
J. Phys. Chem. B 2008 112 6837-6846
Steve Scheiner, CV page 44
241. The Effect on Acidity of Size and Shape of Carboxylated Single-Wall Carbon Nanotubes. A
DFT-SLDB Study
T.Kar, S. Scheiner, A.K. Roy
Chem. Phys. Lett. 2008 460 225-229
242. Structure and Properties of Perfluoroalkylated Phthalocyanines. A Theoretical Study
M.S. Liao, J. D. Watts, S. M. Gorun, S. Scheiner, M.-J. Huang
J. Theor. Comput. Chem. 2008 7 541-563
243. Spectroscopic and Structural Signature of the CH∙∙O H-Bond
S. Scheiner, T. Kar
J. Phys. Chem. A 2008 112 11854-11860
244. Complexes Pairing Aliphatic Amines with Hydroxyl and Hydroperoxyl Radicals: A
Computational Study
M. Solimannejad, C. J. Neilsen, S. Scheiner
Chem. Phys. Lett. 2008 466 136-140
245. Noncovalent π-π Stacking and CH--π Interactions of Aromatics on the Surface of Single-Wall
Carbon Nanotubes (SWNTs) - A MP2 Study
T. Kar, H. Bettinger, S. Scheiner, A. K. Roy
J. Phys. Chem. C 2008 112 20070-20075
246. Quantum Chemical Analysis of the Energetics of the anti- and gauche- Conformers of Ethanol
S. Scheiner, P.G. Seybold
Struct Chem 2009 20 43-48
247. The Heat Capacities and Standard Entropies of Corresponding Potassium and Ammonium Ion
Species: Is There a Constant Difference?
H.D.B Jenkins, J.F. Liebman, M. Ponkivar, S. Scheiner
Struct Chem 2009 20 31-35
248. Nature of Interactions in Open-Shell Complexes Pairing H2X with HXX, X=S,O
M. Solimannejad, S. Scheiner
Mol. Phys. 2009 107 713-719
249. Identification of Spectroscopic Patterns of CH--O H-Bonds in Proteins
S. Scheiner
J. Phys. Chem. B 2009 113 10421-10427
250. Ingredients Necessary for Proton Transfer in Enzymes
S. Scheiner
Isr. J. Chem. 2009 49 139-147
Steve Scheiner, CV page 45
251. Existence and Characterization of HOO-HOOOH Radical-Molecule Complexes: A computational
study
M. Solimannejad, S. Massahi, S. Scheiner
J. Mol. Struct., Theochem, 2009 913 50-53
252. Theoretical Analysis of the Contributions Made by CH∙∙O H-bonds to Protein Structure
S. Scheiner
Curr. Org. Chem. 2010 14 106-128
253. Cooperativity of Multiple H-Bonds in Influencing Structural and Spectroscopic Features of the
Peptide Unit of Proteins
S. Scheiner
J. Mol. Struct. 2010 976 49-55
254. Effect of CH∙∙O Hydrogen Bond Length on the Geometric and Spectroscopic Features of the
Peptide Unit of Proteins
S. Scheiner
Int. J. Quantum Chem. 2010 110 2775-2783
255. Analysis of the Reactivities of Protein C-H Bonds to H Atom Abstraction by OH Radical
S. Scheiner, T. Kar
J. Am. Chem. Soc. 2010 132 16450–16459
256. IR Characterization of Tip-Functionalized Single-Wall Carbon Nanotubes
T. Kar, S. Patnaik, H. Bettinger, A. Roy, S. Scheiner
J. Phys. Chem. C 2010 114 20955-20961
257. SH∙∙∙N and SH∙∙∙P Blue-Shifting H-Bonds and N∙∙∙P Interactions in Complexes Pairing HSN with
Amines and Phosphines
M. Solimannejad, M. Gharabaghi, S. Scheiner
J. Chem. Phys. 2011 134 024312
258. A New Noncovalent Force: Comparison of P∙∙∙N Interaction with Hydrogen and Halogen Bonds
S. Scheiner
J. Chem. Phys. 2011 134 094315
259. On the Properties of X∙∙∙N Noncovalent Interactions for First-, Second- and Third-Row X Atoms
S. Scheiner
J. Chem. Phys. 2011 134 164313
260. Unconventional H-Bonds: SH∙∙∙N Interaction
M. Solimannejad, S. Scheiner
Int. J. Quantum Chem. 2011 111 3196-3200
261. Definition of the Hydrogen Bond: An Account
E. Arunan, G. R. Desiraju, R. A. Klein, J. Sadlej, S. Scheiner, I. Alkorta, D. C. Clary, R. H.
Crabtree, J. J. Dannenberg, P. Hobza, H. G. Kjaergaard, A. C. Legon, B. Mennucci, D. J. Nesbitt
Steve Scheiner, CV page 46
Pure and Applied Chemistry 2011 83 1619-1636
262. Definition of the Hydrogen Bond, IUPAC Recommendations
E. Arunan, G. R. Desiraju, R. A. Klein, J. Sadlej, S. Scheiner, I. Alkorta, D. C. Clary, R. H.
Crabtree, J. J. Dannenberg, P. Hobza, H. G. Kjaergaard, A. C. Legon, B. Mennucci, D. J. Nesbitt
Pure and Applied Chemistry 2011 83 1637-1641
263. Weak H-bonds. Comparisons of CH∙∙∙O to NH∙∙∙O in Proteins and PH∙∙∙N to Direct P∙∙∙N
Interactions
S. Scheiner
Phys. Chem. Chem. Phys. 2011 13 13860 - 13872
264. Effects of Multiple Substitution upon the P∙∙∙N Noncovalent Interaction
S. Scheiner
Chem. Phys. 2011 387 79-84
265. Can Two Trivalent N Atoms Engage in a Direct N∙∙∙N Noncovalent Interaction?
S. Scheiner
Chem. Phys. Lett. 2011 514 32-35
266. The S∙∙∙N Noncovalent Interaction: Comparison with Hydrogen and Halogen Bonds
U. Adhikari, S. Scheiner
Chem. Phys. Lett. 2011 514 36-39
267. Abilities of Different Electron Donors (D) to Engage in a P∙∙∙D Noncovalent Interaction
S. Scheiner, U. Adhikari
J. Phys. Chem. A 2011 115 11101 - 11110
268. Effects of Substituents upon the P∙∙∙N Noncovalent Interaction: The Limits of Its Strength
S. Scheiner
J. Phys. Chem. A 2011 115 11202-11209
269. Comparison of P∙∙∙D (D=P,N) with Other Noncovalent Bonds in Molecular Aggregates
U. Adhikari, S. Scheiner
J. Chem. Phys. 2011 135 184306
270. Evaluation of DFT Methods to Study Reactions of Benzene with OH Radical
S. Scheiner
Int. J. Quantum Chem. 2012 112 1879-1886
271. Introduction to Radicals Issue
S. Scheiner
Int. J. Quantum Chem. 2012 112 1859
272. Sensitivity of Pnicogen, Chalcogen, Halogen and H-Bonds to Angular Distortions
U. Adhikari, S. Scheiner
Chem. Phys. Lett. 2012 532 31-35
Steve Scheiner, CV page 47
273. Substituent Effects on Cl∙∙∙N, S∙∙∙N, and P∙∙∙N Noncovalent Bonds
U. Adhikari, S. Scheiner
J. Phys. Chem. A 2012 116 3487-3497
274. Effects of Carbon Chain Substituent on the P∙∙∙N Noncovalent Bond
U. Adhikari, S. Scheiner
Chem. Phys. Lett. 2012 536 30-33
275. Can a C-H∙∙∙O interaction be a determinant of conformation?
C. R. Jones, P. K. Baruah, A. L. Thompson, S. Scheiner, M. D. Smith
J. Am. Chem. Soc. 2012 134 12064-12071
276. Theoretical study on relationship between structure of mercapto-triazole derivatives and inhibition
performance
S. Chen, S. Scheiner, T. Kar, U. Adhikari
Int. J. Electrochem. Sci. 2012 7 7128-7139
277. Extrapolation to the Complete Basis Set Limit for Binding Energies of Noncovalent Interactions
S. Scheiner
Comput. Theor. Chem. 2012 998 9-13
278. Contributions of Various Noncovalent Bonds to the Interaction between an Amide and SContaining Molecules
U. Adhikari, S. Scheiner
ChemPhysChem 2012 13 3535-3541
279. Reliability of Approximate Methods to Study Tip-Functionalized Single-Wall Carbon Nanotubes
Tapas Kar, Steve Scheiner, Ajit K. Roy
J. Phys. Chem. C 2012 116 25401–25406
280. Unusual Low-Vibrational C=O Mode of COOH Can Distinguish between Carboxylated Zigzag
and Armchair Single-Wall Carbon Nanotubes
Tapas Kar, Steve Scheiner, Ajit K. Roy and Holger F. Bettinger
J. Phys. Chem. C 2012 116 26072–26083
281. Preferred Configurations of Peptide-Peptide Interactions
U. Adhikari, S. Scheiner
J. Phys. Chem. A 2013 117 489-496
282. The Pnicogen Bond: Its Relation to Hydrogen, Halogen, and Other Noncovalent Bonds
S. Scheiner
Acc. Chem. Res. 2013 46 280-288
283. Sensitivity of Noncovalent Bonds to Intermolecular Separation: Hydrogen, Halogen, Chalcogen,
and Pnicogen Bonds
S. Scheiner
Steve Scheiner, CV page 48
Cryst. Eng. Comm. 2013 15 3119-3124
284. Detailed Comparison of the Pnicogen Bond with Chalcogen, Halogen and Hydrogen Bonds
S. Scheiner
Int. J. Quantum Chem. 2013 113 1609-1620
285. Site Preferences of Carboxyl Groups on the Periphery of Graphene and their Characteristic IR
Spectra
Tapas Kar, Steve Scheiner, U. Adhikari, Ajit K. Roy
J. Phys. Chem. C 2013 117 18206-18215
286. First Steps in Growth of a Polypeptide Toward β-Sheet Structure
U. Adhikari, Steve Scheiner
J. Phys. Chem. B 2013 117 11575-11583
287. The Magnitude and Mechanism of Charge Enhancement of CH∙∙O H-bonds
U. Adhikari, Steve Scheiner
J. Phys. Chem. A 2013 117 10551-10562
288. Conservation and Functional Importance of Carbon-Oxygen Hydrogen Bonding in AdoMetdependent Methyltransferases
S. Horowitz, L.M.A. Dirk, J. D. Yesselman, J. S. Nimtz, U. Adhikari, R. A. Mehl, S. Scheiner, R.
L. Houtz, H. M. Al-Hashimi, R. C. Trievel
J. Am. Chem. Soc. 2013 135 15536-15548
289. Complexation of n SO2 Molecules (n=1,2,3) with Formaldehyde and Thioformaldehyde
L. M. Azofra, S. Scheiner
J. Chem. Phys. 2014 140 034302
290. Complexes Containing CO2 and SO2. Mixed Dimers, Trimers and Tetramers
L. M. Azofra, S. Scheiner
Phys. Chem. Chem. Phys. 2014 16 5142-5149
291. Interaction between Temozolomide and Water: Preferred Binding Sites
O. E. Kasende, A. Matondo, M. Muzomwe, J. T. Muya, S. Scheiner
Comp. Theor. Chem. 2014 1034 26-31
292. Do phenolic and carboxylic groups coexist at the tips of oxidized single-wall carbon nanotubes
(o-SWNTs)?
U. Adhikari, S. Scheiner, A.K. Roy, T. Kar
Carbon 2014 73 194-205
293. Effects of Charge and Substituent on the S∙∙∙N Chalcogen Bond
U. Adhikari, S. Scheiner
J. Phys. Chem. A 2014 118 3183-3192
294. Substituent Effects in the Noncovalent Bonding of SO2 to Molecules containing a Carbonyl
Steve Scheiner, CV page 49
Group. The Dominating Role of the Chalcogen Bond
L. M. Azofra, S. Scheiner
J. Phys. Chem. A 2014 118 3835–3845
295. An Exploration of the Ozone Dimer Potential Energy Surface
L. M. Azofra, I. Alkorta, S. Scheiner
J. Chem. Phys. 2014 140 244311
296. Competition between Lone Pair-π, Halogen Bond, and Hydrogen Bond in Adducts of Water with
Perhalogenated Alkenes C2ClnF4-n (n = 0-4)
U. Adhikari and S. Scheiner
Chem. Phys. 2014 440 53-63
297. Strongly Bound Noncovalent (SO3)n:H2CO Complexes (n = 1, 2)
L. M. Azofra, I. Alkorta, S. Scheiner
Phys. Chem. Chem. Phys. 2014 16 18974-18981
298. Manipulating Unconventional CH-based Hydrogen Bonding in a Methyltransferase via Unnatural
Amino Acid Mutagenesis
S. Horowitz, U. Adhikari, L. Dirk, P. A. Del Rizzo, R. A. Mehl, R. L. Houtz, H. M. Al-Hashimi,
S. Scheiner, R. C. Trievel
ACS Chemical Biology 2014 9 1692-1697
299. Competition between Carboxylic and Phenolic Groups for the Preferred Sites at the Periphery of
Graphene – A DFT study
B. Lone, S. Scheiner, T. Kar
Carbon 2014 80 405-418
300. Effect of Ionic Charge upon the CH∙∙π Hydrogen Bond
B. Nepal, S. Scheiner
J. Phys. Chem. A 2014 118 9575-9587
301. Noncovalent Interactions in Dimers and Trimers of SO3 and CO
L.M. Azofra, I. Alkorta, S. Scheiner
Theor. Chem. Acc. 2014 133 1586
302. Chalcogen Bonding between Tetravalent SF4 and Amines
V. de P. N. Nziko and S. Scheiner
J. Phys. Chem. A 2014 118 10849–10856
303. The Interplay between Charge Transfer, Rehybridization, and Atomic Charges in the Internal
Geometry of Subunits in Noncovalent Interactions
S. Scheiner
Int. J. Quantum Chem. 2015 115 28-33
304. Anionic CH∙∙X- Hydrogen Bonds. Origin of their Strength, Geometry, and Other Properties
B. Nepal, S. Scheiner
Steve Scheiner, CV page 50
Chem. Eur. J. 2015 21 1474-1481
305. Tetrel, Chalcogen, and CH∙∙O Hydrogen Bonds in Complexes Pairing Carbonyl-Containing
Molecules with 1, 2, and 3 Molecules of CO2
L.M. Azofra, S. Scheiner
J. Chem. Phys. 2015 142 034307
306. Chalcogen Bonds in Complexes of SOXY (X, Y = F, Cl) with Nitrogen Bases
L.M. Azofra, I. Alkorta, S. Scheiner
J. Phys. Chem. A 2015 119 535-541
307. Site and chirality selective chemical modifications of boron nitride nanotubes (BNNTs) via Lewis
acid–base interactions
R. Sundaram, S. Scheiner, A.K. Roy and T. Kar
Phys. Chem. Chem. Phys. 2015 17 3850-3866
308. B=N Bond Cleavage and BN Ring-Expansion at the Surface of Boron Nitride Nanotubes by
Iminoborane (HBNH)
R. Sundaram, S. Scheiner, A. K. Roy, T. Kar
J. Phys. Chem. C 2015 119 3253-3259
309. Intramolecular S∙∙O Chalcogen Bond as Stabilizing Factor in Geometry of Substituted Phenyl-SF3
Molecules
V. de P. N. Nziko and S. Scheiner
J. Org. Chem. 2015 80 2356-2363
310. Long-Range Behavior of Noncovalent Bonds. Neutral and Charged H-Bonds, Pnicogen,
Chalcogen, and Halogen Bonds
B. Nepal, S. Scheiner
Chem. Phys. (submitted)
311. Thermodynamic Measures of Binding Strength in Pnicogen, Chalcogen, Halogen, and Hydrogen
Bonds
J. B. Moss, U. Adhikari, S. Scheiner
Int. J. Chem. Model. (in press)
312. Angular Dependence of Hydrogen Bond Energy in Neutral and Charged Systems containing CH
and NH Proton Donors
B. Nepal, S. Scheiner
Chem. Phys. (to be submitted)
Torsional and Electronic Control of the C-H···O Interaction
R.W. Driver, T.D.W. Claridge, S. Scheiner, M.D. Smith
Angew. Chemie Int. Ed. (submitted)
.
Steve Scheiner, CV page 51