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.
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
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.
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.
Proton-Transfer 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
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.
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 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 BrHNH2CH3
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.
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.
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.
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 HydrogenBonded 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.
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
Gas-Phase 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.
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.
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.
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 Be-NH3
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
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
Water-System
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.
151. Hydrogen Bonding and Proton Transfer in the Ground and Lowest Excited Singlet States
of o-Hydroxyacetophenone
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-1,3pentadiene
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.
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.
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.
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
Self-Assembly 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
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=17)
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
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
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
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
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
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 SingleWall 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
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
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
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
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
AdoMet-dependent 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 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. AlHashimi, 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
Chem. Eur. J. 2015 21 1474-1481
305. Tetrel, Chalcogen, and CH∙∙O Hydrogen Bonds in Complexes Pairing CarbonylContaining 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. Angular Dependence of Hydrogen Bond Energy in Neutral and Charged Systems
containing CH and NH Proton Donors
B. Nepal, S. Scheiner
Chem. Phys. Lett. 2015 630 6-11
311. Long-Range Behavior of Noncovalent Bonds. Neutral and Charged H-Bonds, Pnicogen,
Chalcogen, and Halogen Bonds
B. Nepal, S. Scheiner
Chem. Phys. 2015 456 34-40
312. S∙∙π Chalcogen Bonds between SF2 or SF4 and C-C Multiple Bonds
V. de P. N. Nziko and S. Scheiner
J. Phys. Chem. A 2015 119 5889-5897
313. Structure and properties of [8]BN-circulenes - inorganic analogous of [8]circulenes
T. Kar, S. Scheiner, A. K. Roy
J. Phys. Chem. C 2015 119 15541-15546
314. Competitive Halide Binding by Halogen versus Hydrogen Bonding. Bis-Triazole
Pyridinium
B. Nepal, S. Scheiner
Chem. Eur. J. (in press)
315. Regioselectivity of the Interaction of Temozolomide with Borane and Boron Trifloride
O. E. Kasende, J. T. Muya, S. Scheiner
Struct. Chem. (in press)
316. Comparison of CH∙∙O, SH∙∙O, Chalcogen, and Tetrel Bonds Formed by Neutral and
Cationic Sulfur-Containing Compounds
S. Scheiner
J. Phys. Chem. A (submitted)
.
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)