Curriculum Vitae Shubham Vyas DR. SHUBHAM VYAS 314 Coolbaugh Hall 1012 14th Street Golden CO 80401 Office (303) 384-2101 Cell (614) 634-1791 svyas@mines.edu EDUCATION Ph. D. Chemistry (Physical Chemistry Division) Advisor: Prof. Christopher M. Hadad The Ohio State University, Columbus OH M. Sc. Chemistry (Physical Chemistry Division) Advisor: Prof. Sambhu N. Datta IIT Bombay, Mumbai Maharashtra India B. Sc. Physics-Chemistry-Mathematics Mohan Lal Sukhadia University (MLSU), Udaipur Rajasthan India 2005–2011 2003–2005 2000–2003 RESEARCH EXPERIENCE Camille and Henry Dreyfus Postdoctoral Fellow, Colorado School of Mines 2012–Date (Mentor: Prof. Bettina M. Voelker) Discovered the oxidation of dissolved recalcitrant organic compounds by the reaction of Mn2+ and superoxide radical in the aqueous media (In progress) Evaluated the pKa values of water molecules coordinated to the metal centers (In progress) Postdoctoral Associate, Colorado School of Mines 2012–Date (Mentor: Prof. Anthony M. Dean) Delineated mechanisms of anaerobic biodegradation of aliphatic and aromatic fuels using QM and QM/MM calculations (In progress) Postdoctoral Associate, The Ohio State University 2011–2012 (Mentor: Prof. Matthew S. Platz) Designed and studied novel diazo compounds to monitor 1,2-H shift through rearrangement in the excited state (RIES) using femtosecond spectroscopy and excited state calculations Graduate Research Associate, The Ohio State University 2005–2011 (Mentor: Prof. Christopher M. Hadad) Designed and developed de novo small molecules and novel biomolecular variants with improved therapeutic efficacy in detoxifying chemical warfare agents Outlined detailed mechanisms for chemical warfare agent poisoning using computational chemistry and modeling Optimized a novel method using ultrafast spectroscopy and electronic excited state calculations in order to determine the active site of Paraoxonase 1 (PON1) enzyme Evaluated the mechanism of excited state photochemical behaviors of the various organic and inorganic compounds with collaborators in various academic labs in US, Europe and Asia, which provide for applications in various fields, such as, photoaffinity labeling and photocross linking agents, organic synthesis and alternate energy applications 1 Curriculum Vitae Shubham Vyas KVPY Fellow, Indian Institute of Technology (IIT) Bombay, India 2003–2005 (Mentor: Prof. Sambhu N. Datta) Designed molecular magnetic materials and investigated their physical properties using Density Functional Theory (DFT) calculations KVPY Fellow, Indian Institute of Science (IISc) Bangalore, India SU 2004 (Mentor: Prof. Puspendu K. Das) Assessed the photodissociation dynamics of alkyl-halo compounds in the atmosphere using ultrafast spectroscopy and theoretical calculations KVPY Fellow, Indian Institute of Science (IISc) Bangalore, India SU 2003 (Mentor: Prof. M. S. Hegde) Prepared novel solid state perovskite materials with improved conducting properties using metal doping methods KVPY Fellow, Indian Institute of Science (IISc) Bangalore, India SU 2002 (Mentor: Prof. S. Vasudewan) Estimated the adsorption properties of n-alkanes in zeolites using temperature programmed desorption and Diffusion Reflectance Infrared Fourier Transform (DRIFT) measurements AWARDS AND HONORS Camille and Henry Dreyfus Postdoctoral Fellow Presidential Fellow, The Ohio State University SciFinder Future Leaders in Chemistry Award (12 graduate students worldwide) Edward F. Hayes Forum Award (2nd Place, College of Mathematical and Physical Sciences, The Ohio State University) Fellowship awarded by International Society for Neurochemistry Albert L. Henne Award for Research Excellence, Department of Chemistry, The Ohio State University Mathematical and Physical Sciences Fellow, The Ohio State University Junior Research Fellowship by Council of Scientific and Industrial Research (Not accepted) KVPY Fellow, National Fellowship by Department of Science and Technology India BLT Book Grant Award, IIT Bombay 2012–Date 2010–2011 2010 2010 2009 2009 2005 2005 2002–2005 2003 PROFESSIONAL ACTIVITIES Reviewer, Journal of Physical Chemistry A Reviewer, Spectrochimica Acta Part A Member of Editorial Board, AIMS Molecular Science 2 Curriculum Vitae Shubham Vyas LIST OF REFEREED PUBLICATIONS 35. Slingsby, J.; Vyas, S.; Maupin, C. M. “A Charge Modified General Amber Force Field for Phospholipids: Improved Structural Properties in the Tensionless Ensemble” J. Phys. Chem. A (Submitted) 34. Vyas, S.; Dreyer, C. B.; Slingsby, J.; Bicknase, D.; Porter, J. M.; Maupin, C. M. “Electronic Structure and Spectroscopic Analysis of 1-Ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide Ion Pair” J. Phys. Chem. A. (Submitted) 33. Mata, D. G.; Harsch, C. K.; Otto, T. C.; Vyas, S.; Oottikkal, S.; Sanan, T. T.; Muthukrishnan, S.; Bharwani, N.; Hadad, C. M.; Cerasoli, D. M.; Lenz, D. E.; Magliery, T. J. “Histidine-115 Is A Major Determinant of The Specificity and Mechanism of Paraoxonase-1” Biochemistry (Submitted) 32. Granum, D. M.; Vyas, S.; Sambasirao, S. V.; Maupin, C. M. “Computational Evaluations of Charge Coupling and Hydrogen Bonding in the Active Site of a Family 7 Cellobiohydrolase” J. Phys. Chem. B. 2014, 118, 434-448. 31. Porter, J. M.; Dreyer, C. B.; Bicknase, D.; Vyas, S.; Maupin, C. M.; Poshusta, J.; Martin J. “Optical Measurements of Impurities in Room Temperature Ionic Liquids” J. Quant. Spec. Rad. Trans. 2014, 133, 300-310. 30. Yang, X.; Walpita, J.; Zhou, D.; Luk, H. L.; Vyas, S.; Khnayzer, R. S.; Tiwari, S. C.; Diri, K.; Hadad, C. M.; Castellano, F. N.; Krylov, A. I.; Glusac, K. D. “Towards Organic Photohydrides: Excited-state Behavior of 10-Methyl-9-phenyl-9, 10-dihydroacridine” J. Phys. Chem. B 2013, 117, 15290-15296. 29. Luechapanichkul, R.; Chen, X.; Taha, H. A.; Vyas, S.; Hadad, C. M.; Pei, D. “Specificity Profiling of Protein Phosphatase VHR Reveals Two Different Substrate-Binding Modes” J. Biol. Chem. 2013, 288, 6498-6510. 28. Hermann, K.; Sardini, S.; Ruan, Y.; Yoder, R. J.; Chakraborty, M.; Vyas, S.; Hadad, C. M.; Badjić, J. D. “A Method for the Preparation of Derivatives of Heptiptycene: Toward DualCavity Baskets” J. Org. Chem. 2013, 78, 2984-2991. 27. Burdzinski, G.; Kubicki, J.; Sliwa, M.; Rehault, J.; Zhang, Y.; Vyas, S.; Luk, H. L.; Hadad, C. M.; Platz, M. S. “Mechanistic Aspects of Ketene Formation Deduced from Femtosecond Photolysis of Diazocyclohexadienone, o-Phenylene Thioxocarbonate and 2-Chlorophenol” J. Org. Chem. 2013, 78, 2026-2032. 26. Fretz, S. J.; Hadad, C. M.; Hart, D. J.; Vyas, S.; Yang, D. “Birch Reductive Alkylation of Methyl m-(Hydroxymethyl)benzoate Derivatives and the Behavior of o- and p(Hydroxymethyl)benzoates under Reductive Alkylation Conditions” J. Org. Chem. 2013, 78, 83-92. 25. Muthukrishnan, S.; Shete, V.; Sanan, T. T.; Vyas, S.; Oottikal, S.; Porter, L. M.; Magliery, T. J.; Hadad, C. M.; “Mechanistic insights into the hydrolysis of organophosphorus compounds by paraoxonase-1: exploring the limits of substrate tolerance in a promiscuous enzyme” J. Phys. Org. Chem. 2012, 25, 1247-1260. 24. Mirzakulova, E.; Khatmullin, R.; Walpita, K.; Corrigan, T.; Vargas-Barbosa, N. M.; Vyas, S.; Oottikkal, S.; Manzer, S. F.; Hadad, C. M.; Glusac, K. D. “Electrode-Assisted Catalytic Water Oxidation by N(5)-Ethyl-Flavinium Ion” Nature Chemistry 2012, 4, 794801. 3 Curriculum Vitae Shubham Vyas 23. Zhou, D.; Khatmullin, R.; Walpita, J.; Miller, N. A.; Luk, H. L.; Vyas, S.; Hadad, C. M.; Glusac, K. D. “Mechanistic Study of the Photochemical Hydroxide Ion Release from 9Hydroxy-10-methyl-9-phenyl-9,10-dihydroacridine” J. Am. Chem. Soc. 2012, 134, 1130111303. 22. Kubicki, J.; Luk, H. L.; Zhang, Y.; Vyas, S.; Hadad, C. M.; Platz, M. S. “Direct Observation of Sulfonyl Azide Excited State and Its Decay Processes by Ultrafast Time Resolved IR Spectroscopy” J. Am. Chem. Soc. 2012, 134, 7036-7044. 21. Vyas, S.; Kubicki, J.; Luk, H. L.; Zhang, Y.; Gritsan, N. P.; Hadad, C. M.; Platz, M. S. “An Ultrafast Tine-Resolved IR and UV-vis Spectroscopic and Computational Study of the Photochemistry of Acyl Azides” J. Phys. Org. Chem. 2012, 25, 693-703. 20. Parimal, K.; Vyas, S.; Hadad, C. M.; Flood, A. H. “Bond Elongation in the Anion Radical of Coordinated Tetrazine Ligands: A Crystallographic, Spectroscopic and Computational Study of a Reduced {Re(CO)3Cl} Complex” Inorganic Chimica Acta (Special volume dedicated to Wolfgang Kaim) 2011, 374, 620-626. 19. Xue, J.; Vyas, S.; Du, Y.; Luk, H. L.; Chuang, Y. P.; Mok, P. C.; But, T. Y. S.; Phillips, D. L.; Wang, J.; Winter, A.H.; Hadad, C. M.; Platz, M. S. “Time-Resolved Resonance Raman and Density Functional Theory Investigation of Influence of 4-Acetamido and 4-Nmethylacetamido Substitutions on the Photochemical Fate of Phenylnitrene” J. Phys. Chem. A 2011, 115, 7521-7530. 18. Kubicki, J.; Zhang, Y.; Vyas, S.; Burdzinski, G.; Luk, H. L.; Wang, J.; Xue, J.; Peng, H.-L.; Pritchina, E.; Silwa, M.; Buntinx, G.; Gritsan, N.; Hadad, C. M.; Platz, M. S. “Photochemistry of Acyl Azides. An Ultrafast Time-Resolved UV–Vis and IR Spectroscopic and Computational Study” J. Am. Chem. Soc. 2011, 133, 9751-9761. 17. Vyas, S.; Muthukrishnan, S.; Kubicki, J.; McCulla, R.; Burdzinski, G; Siwa, M.; Platz, M. S.; Hadad, C. M. “Ultrafast Spectroscopy and Computational Study of the Photochemistry of Diphenylphosphoryl Azide: The First Direct Observation of Phosphorylnitrene” J. Am. Chem. Soc. 2010, 132, 16796-16804. 16. Sichula, V.; Kucheryavy, P.; Khatmullin, R.; Hu, Y.; Vyas, S.; Manzer, S. F.; Hadad, C. M.; Glusac, K. D. “Electronic Propoerties of N(5)-Ethyl Flavinium Ion” J. Phys. Chem. B 2010, 114, 12138-12147. 15. Sichula, V.; Hu, Y.; Mirzakulova, E.; Manzer, S. F.; Vyas, S.; Hadad, C. M.; Glusac, K. D. “The Mechanism of N(5)-Ethyl-Flavinium Cation Formation Upon Electrochemical Oxidation of N(5)-Ethyl-4a-Hydroxyflavin Pseudobase” J. Phys. Chem. B 2010, 114, 94529461. 14. Vyas, S.; Xia, S.; Zhang, J.; Hadad, C. M. “Butyrylcholinesterase and G116H, G116S, G117H, G117N, E197Q and G117H/E197Q Mutants: A Molecular Dynamics Study” Chem. Biol. Interact. 2010, 187, 241-245. 13. Zhang, Y.; Vyas, S.; Hadad, C. M.; Platz, M. S. “An ab Initio Study of the Ground and Excited State Chemistry of Phenyldiazirine and Phenyldiazomethane” J. Phys. Chem. A 2010, 114, 5902-5912. 12. Zhang, Y.; Burdzinski, G.; Kubicki, J.; Vyas, S.; Hadad, C. M.; Silva, M.; Buntinx, G.; Platz, M. S. “A Study of the S1 Excited State of para-Methoxy 3-Phenyl-3-methyl Diazirine by Ultrafast Time Resolved UV-vis and IR Spectroscopies and Theory” J. Am. Chem. Soc. 2009, 131, 13784-13790. 4 Curriculum Vitae Shubham Vyas 11. Barakat, N. H.; Zheng, Z.; Gilley, C. B.; MacDonald, M.; Okolotowicz, K.; Vyas, S.; Beck, J. M.; Hadad, C. M.; Zhang, J. “Chemical Synthesis of Two Series of Nerve Agent Analogs and Their Stereoselective Interaction with Human Acetylcholinesterase and Human Butyrylcholinesterase” Chem. Res. Toxicol. 2009, 22, 1669-1679. 10. Li, G.; Parimal, K.; Vyas, S.; Hadad, C. M.; Flood, A. H.; Glusac, K. D. “Pinpointing the Extent of Electronic Delocalization in the Re(I)-to-Tetrazine Charge-Separated Excited State Using Time-Resolved Infrared Spectroscopy” J. Am. Chem. Soc. 2009, 131, 11656-11657. 9. Voskresenska, V.; Wilson, R. M.; Panov, M. D.; Tarnovsky, A. N.; Krause, J.; Vyas, S.; Winter, A. H.; Hadad, C. M. “Photoaffinity Labeling via Nitrenium Ion Chemistry: The Photochemistry of p-Aminophenylazides” J. Am. Chem. Soc. 2009, 131, 11535-11547. 8. Vyas, S.; Onchoke, K. K.; Hadad, C. M.; Dutta, P. K. “Optical Spectroscopic Studies of Mononitrated Benzo[a]pyrenes” J. Phys. Chem. A 2009, 113, 12558-12565. 7. Kucheryavy, P.; Li, Guifeng; Vyas, S.; Hadad, C. M.; Glusac, K. D. “Electronic Properties of 4-Substituted Naphthalimides” J. Phys. Chem. A 2009, 113, 6453-6461. 6. Kubicki, J.; Zhang, Y.; Wang, J.; Luk, H. L.; Peng, H.; Vyas, S.; Platz, M. S. “Direct Observation of Acyl Azide Excited States and Their Decay Processes by Ultrafast Time Resolved Infrared Spectroscopy” J. Am. Chem. Soc. 2009, 131, 4212-4213. 5. Vyas, S.; Hadad C. M.; Modarelli, D. A. “A Computational Study of the Ground and Excited State Structure and Absorption Spectra of Free-Base N-Confused Porphyrins and Tetraphenylporphyrins” J. Phys. Chem. A 2008, 112, 6533-6549. 4. Vyas, S.; Hadad, C. M. “Reactivation of Model Cholinesterases by Oximes and Intermediate Phosphyloximes: A Computational Study” Chem. Bio. Interact. 2008, 175, 187-191. 3. Chisholm, M. H.; Hadad, C. M.; Heinze, K.; Hempel, K.; Singh, N.; Vyas, S. “[Bis(trispivalatodimolybdenum (II))-µ -bis(4'-carboxylato-2,2':6',2''-terpyridine) Ruthenium (II)] (2+) Tetrafluoroborate. Preparation, Electronic Structure and Physical Properties” J. Cluster Sci. 2008, 19, 209-218. 2. Ali, Md. E.; Vyas, S.; Datta, S. N. “Ab Initio Quantum Chemical Investigation of Intramolecular Magnetic Interaction in Some Diradical Derivatives of Imino Nitroxide and Nitronyl Nitroxide” J. Phys. Chem. A 2005, 109, 6272-6278. 1. Vyas, S.; Ali, Md. E.; Hossain, E.; Patwardhan, S.; Datta, S. N. “Theoretical Investigation of Intramolecular Magnetic Interaction through an Ethylenic Coupler” J. Phys. Chem. A Lett. 2005, 109, 4213-4215. LIST OF BOOK CHAPTERS 2. 1. Luk, H. L.; Vyas, S.; Hadad, C. M. “Computational Methods for the Study of Carbenes and Their Excited States” In Wiley Series on Reactive Intermediates in Chemistry and Biology (Contemporary Carbene Chemistry); Doyle, M. P., Moss, R. A., Eds. John Wiley and Sons Inc. 2014, 7, p. 107-130. Vyas, S.; Winter, A. H.; Hadad, C. M. “Computational Studies of Nitrenes and their Excited State Precursors” In Wiley Series on Reactive Intermediates in Chemistry and Biology (Nitrenes and Nitrenium Ions); Falvey, D. E., Gudmundsdottir, A. D., Eds. John Wiley and Sons Inc. 2013, 6, p. 33-76. 5 Curriculum Vitae Shubham Vyas LIST OF CONFERENCE PUBLICATIONS *Underlined author is the presenting author. 36. Luk, H. L.; Vyas, S.; Platz, M. S; Hadad, C. M. In 244st ACS National Meeting, Philadelphia PA, August 19-23 (2012) 35. Vyas, S.; Sanan, T. T.; Mata, D.; Harsch, C. K.; Oottikkal, S.; Magliery, T. J.; Hadad, C. M. In 5th International Meeting on Paraoxonases, Columbus OH, July 15-18 (2012) 34. Oottikkal, S.; Vyas, S.; Hadad, C. M. In 5th International Meeting on Paraoxonases, Columbus OH, July 15-18 (2012) 33. Li, T.; Vyas, S.; Beck, J. M.; Hadad, C. M. In 5th International Meeting on Paraoxonases, Columbus OH, July 15-18 (2012) 32. Vyas, S.; Burdzinski, G.; Luk, H. L.; Kubicki, J.; Hadad, C. M.; Platz, M. S. In 34th Reaction Mechanisms Conference, Missouri MO, June 19-22 (2012) 31. Vyas, S.; Burdzinski, G.; Luk, H. L.; Kubicki, J.; Hadad, C. M.; Platz, M. S. In 43nd Central Regional Meeting of the American Chemical Society, Dearborn MI, June 5-9 (2012) (Oral Presentation) 30. Vyas, S.; Burdzinski, G.; Luk, H. L.; Zhang, Y.; Kubicki, J.; Platz, M. S.; Hadad, C. M. In 43nd Central Regional Meeting of the American Chemical Society, Dearborn MI, June 5-9 (2012) (Oral Presentation) 29. Taha. H. A.; Beck, J. M.; Turner, D. A.; Vyas, S.; Yoder, R. J.; Badjic, J. D.; Hadad, C. M. In 43nd Central Regional Meeting of the American Chemical Society, Dearborn MI, June 5-9 (2012) 28. Glusac, K. D.; Mirzakulova, E.; Zhou, D.; Khatmullin, R.; Vyas, S.; Hadad, C. M In 242nd National ACS Meeting, Denver CO, August 28-September 1 (2011) 27. Oottikkal, S.; Vyas, S.; Hadad, C. M. In Next Generation of Protein Therapeutics Summit, Burlingame CA, June 21-23 (2011) 26. Vyas, S.; Brown, J. D.; Yoder, R. J.; Reid, C. S.; Beck, J. M.; Callam, C. S.; Hadad, C. M. In 42nd Central Regional Meeting of the American Chemical Society, Indianapolis IN, June 8-10 (2011) (Oral Presentation) 25. Vyas, S.; Sanan, T. T.; Mata, D.; Magliery, T. J.; Hadad, C. M. In 241st ACS National Meeting, Anaheim CA, March 27-31 (2011) (Oral Presentation) 24. Vyas, S.; Hadad, C. M. In Physical Chemistry Student Lecture Series, Department of Chemistry, The Ohio State University, Columbus OH, October 19th (2010) (Oral Presentation) 23. Vyas, S.; Luk, H. L.; Muthukrishnan, S.; Kubicki, J.; Platz, M. S.; Hadad, C. M. In 33rd Reaction Mechanisms Conference, Amherst MA, June 23-26 (2010) 22. Vyas, S.; Glusac K. D.; Hadad, C. M. In 33rd Reaction Mechanisms Conference, Amherst MA, June 23-26 (2010) 21. Vyas, S.; Xia, S.; Zhang, J.; Hadad, C. M. In 42nd Central Regional Meeting of the American Chemical Society, Columbus OH, June 16-19 (2010) (Oral Presentation) 20. Vyas, S.; Glusac K. D.; Hadad, C. M. In 42nd Central Regional Meeting of the American Chemical Society, Dayton OH, June 16-19 (2010) (Oral Presentation) 6 Curriculum Vitae Shubham Vyas 19. Vyas, S.; Xia, S.; Zhang, J.; Hadad, C. M. In The Xth International Meeting on Cholinesterases, Sibenik, Croatia, Sept 16-21 (2009) 18. Panov, M. S.; Tarnovsky, A. N.; Voskresenska, V.; Wilson, R. M.; Vyas, S.; Winter, A. H.; Hadad, C. M. In 41st Central Regional Meeting of the American Chemical Society, Cleveland OH, May 20-23 (2009) 17. Vyas, S.; Hadad, C. M. In Henne Graduate Research Competition, Department of Chemistry, The Ohio State University, Columbus OH, Feb 27 (2009) (Oral Presentation) 16. Vyas, S.; Muthukrishnan, S.; Kubincki, J.; McCulla, R. M.; Platz, M. S.; Hadad, C. M. In 236th ACS National Meeting, Philadelphia PA, August 17-21 (2008) (Oral Presentation) 15. Muthukrishnan, S.; Vyas, S.; Porter, L. M.; McCulla, R. M.; Platz, M. S.; Hadad, C. M. In 236th ACS National Meeting, Philadelphia PA, August 17-21 (2008) 14. Vyas, S.; Dutta, P. K.; Hadad, C. M. In 40th Central Regional Meeting of the American Chemical Society, Columbus OH, June 11-14 (2008) (Oral Presentation) 13. Beck, J. M.; Vyas, S.; Hadad, C. M. In 40th Central Regional Meeting of the American Chemical Society, Columbus OH, June 11-14 (2008) 12. Zhang, Y.; Burdzinski, G.; Kubicki, Y.; Vyas, S.; Platz, M. S. In 40th Central Regional Meeting of the American Chemical Society, Columbus OH, June 11-14 (2008) 11. Glusac, K. D.; Kucheryavy, P.; Li, G.; Hadad, C. M.; Vyas, S. In 40th Central Regional Meeting of the American Chemical Society, Columbus OH, June 11-14 (2008) 10. Vyas, S.; Beck, J. M.; Hadad, C. M. In 16th Biennial Medical Chemical Defense Bioscience Review, Hunt Valley MD, June 1-6 (2008) 9. Beck, J. M.; Vyas, S.; Hadad, C. M. In 16th Biennial Medical Chemical Defense Bioscience Review, Hunt Valley MD, June 1-6 (2008) 8. Vyas, S.; Hadad, C. M. In Physical Chemistry Student Lecture Series, Department of Chemistry, The Ohio State University, Columbus OH, March 11th (2008) (Oral Presentation) 7. Vyas, S.; Hadad, C. M. In Ohio Collaborative Conference on Bioinformatics 07, Oxford OH, United States, July 9-11 (2007) 6. Vyas, S.; Hadad, C. M. In 39th Central Regional Meeting of the American Chemical Society, Covington, KY, United States, May 20-23 (2007) 5. Vyas, S.; Hadad, C. M. In The IXth International Meeting on Cholinesterases, Suzhou, China, May 6-10 (2007) 4. Beck, J. M.; Vyas, S.; Hadad, C. M. In The IXth International Meeting on Cholinesterases, Suzhou, China, May 6-10 (2007) 3. Vyas, S.; Hadad, C. M. In 1st Annual CounterACT Network Research Symposium, Washington D. C., United States, April 25-27 (2007) 2. Beck, J. M.; Sanan, T. T.; Vyas, S.; Hadad, C. M. In 1st Annual CounterACT Network Research Symposium, Washington D. C., United States, April 25-27 (2007) 1. Jha, P. P.; Ali, Md. E.; Vyas, S.; Datta, S. N. In Proceedings of DAE-BRNS Symposium on Theoretical Chemistry, Bhabha Atomic Research Center, Mumbai India December 9-12 (2004) 7