Robert Benny Gerber

Professor, Chemistry
School of Physical Sciences

PH.D., University of Oxford, 1968


B.S. 1965, Hebrew University of Jerusalem

Phone: (949) 824-6758
Fax: (949) 824-8571
Email: bgerber@uci.edu

University of California, Irvine
334A Rowland Hall
Mail Code: 2025
Irvine, CA 92697

picture of Robert Benny Gerber

   
URL www.chem.uci.edu/people/faculty/bgerber/
   
Academic
Distinctions
Highest Honor of Achievement in Physical Chemistry, Finland National Academy
Medal, Chechoslavakia Academy
Fellow of the American Physical Society

Max-Planck Research Prize of the Alexander von Humboldt Foundation


Appointments:
Postdoctoral Fellow, Harvard University
Senior Scientist, Weizman Institute
Faculty member, Hebrew University of Jerusalem
Visiting Professor, Northwestern University
Visiting Professor, Princeton University
Visiting Professor, University of Paris (Orsay)
   
Appointments Postdoctoral Fellow, Harvard University
Senior
Scientist, Weizman Institute
Faculty member,
Hebrew University of Jerusalem
Visiting Professor,
Northwestern University
Visiting Professor,
Princeton University
Visiting Professor, University
of Paris (Orsay)
   
Research
Abstract

Vibrational spectroscopy is among the main tools of physical chemistry in the exploration of molecular properties. Interpretation of the experiments requires theoretical calculations of the spectra, and for large, non-rigid molecules this is a formidable challenge. It implies calculations of the wave functions an energy levels of many interacting vibrational degrees of freedom. An algorithm developed in our group in recent years, the Vibrational Self-Consistent Field (VSCF) method(1), led to major progress on this problem, and has emerged as a leading tool in this field. Comparison with experiments, using this computational method, has already led to the unravelling of properties of biological molecules, large hydrogen-bonded clusters and other very "floppy" molecular systems. An early application was the calculation of the vibrational spectroscopy of the protein BPTI(2), using an available force field for this system. This predicts features of protein spectroscopy, that can guide future experiments. Recently, we were able to develop an algorithm that combines ab initio electronic structure codes with the VSCF method(3). This provides a method that computes directly vibrational spectroscopy from electronic structure theory. The method was applied to biological molecules(4) and to large hydrogen-bonded complexes. It was found that ab initio potential energy surfaces are far superior to the available analytical force fields. Our research in this area continues towards investigation of peptides, proteins and nucleic acids.


Another, altogether different research field of our group is chemical reaction dynamics at very low temperatures. There have been dramatic recent developments in low-temperature chemistry of hydrides, e.g., HF in rare-gas solids was found to lead to formation of new and surprising compounds. HArF, the first chemically-bound compound of argon, was so prepared. We study the formation dynamics of novel rare-gas compounds, by simulations of the photochemical reactions in the rare-gas environments. An interesting prediction is of HHeF(5), a first chemically-bound compound of helium: We computed it to be metastable, with a lifetime of picoseconds as a free molecule, but to be stable for indefinite times in pressurized solid helium. Several other new types of rare-gas molecules were predicted in this research. The new molecules are unusual in bonding, reactivity and many other properties. These results have already impacted experiments substantially(6),(7), and our search continues for novel species and for exotic properties. The dynamical calculations must incorporate quantum effects at the low temperatures: The development of new algorithms for quantum dynamics of large systems(8) is thus a central goal of this research

   
Publications "Surface-Mediated Reactions of Nitrogen Oxides with Hydrogen Chloride: Indoor and Outdoor Chlorine Activation," J.D. Raff, B. Njegic, W.L. Chang, M.S. Gordon, D. Dabdub, R.B. Gerber and B.J. Finlayson-Pitts, PNAS, 2009, (in press).
   
  "Dynamics Simulations of Atmospherically-Relevant Molecular Reactions," R.B. Gerber and J. Sebek, Int. Rev. Phys. Chem., 2009, (in press).
   
  "Anharmonic Vibrational Spectroscopy Calculations for Proton-Bound Amino Acid Dimers, A.A. Adesokan and R.B. Gerber, J. Phys. Chem. A, (Festschrift for M. Wolfsberg), (in press).
   
  "Ionization of N2O4 in Contact with Water: Mechanism, Timescales and Atmospheric Implications," Y. Miller, B.J. Finlayson-Pitts and R.B. Gerber, J. Am. Chem. Soc. (in press) 2009.
   
  "Noble-Gas Hydrides: New Chemistry at Low Temperatures," L. Khriachtchev, M. Räsanen and R.B. Gerber, Accts. Chem. Res., 2009, 42, 183-191.
   
  "Ultrafast Phase Transitions in Metastable Water Near Liquid Interfaces," O. Link, E. Vöhringer-Martinez, E. Lungovoj, X. Liu, K. Seifermann, M. Faubel, H. Grubmüller, R.B. Gerber, Y. Miller and B. Abel, Faraday Discuss., 2008, 141 (in press).
   
  "Raman Spectra of Complexes of HNO3 and with NO2 at Surfaces with N2O4 in Solution," M.A. Kamboures, W. van der Veer, R.B. Gerber and L.F. Philips, Phys. Chem. Chem. Phys., 2008, 10, 4748-53.
   
  "Complexes of HNO3 and with NO2 and N2O4 and Their Potential Role in Atmospheric HONO Formation," M.A. Kamboures, J.D. Raff, Y. Miller, L.F. Philips, B.J. Finlayson-Pitts and R.B. Gerber, Phys. Chem. Chem. Physics, 2008, 10, 6012-32.
   
  "Early Structural Evolution of Native Cytochrome C After Solvent Removal," M.Z. Steinberg, R. Elber, F.W. McLafferty, R.B. Gerber and K. Breuker, Chem. Bio. Chem., 2008 9, 2417-23.
   
  "Predicted Stability of the Organo-Xenon Compound HXeCCH Above the Cryogenic Range," E. Tsivion, S. Zilberg and R.B. Gerber, Chem. Phys. Lett., 2008, 460, 23-26.
   
  "Vibrational Spectroscopy of Triacetone Triperoxide (TATP): Anharmonic Fundamental, Overtones and Combination Bands Spectrochim," B. Brauer, F. Dubnikova, Y. Zeiri, R. Kosloff and R.B. Gerber, Acta Part A, 2008, 71, 1438-1445.
   
  "Conformational Evolution of Ubiquitin Ions in Electrospray Mass Spectrometry: Molecular Dynamics Simulations at Gradually Increasing Temperatures," E. Segev, T. Wyttenbach, M.T. Bowers and R.B. Gerber, Phys. Chem. Chem. Phys., 2008, 10, 3077-83.
   
  "On the Number of Significant Mode-Mode Anharmonic Couplings in Vibrational Calculations: CC-VSCF Treatment of Di-, Tri- and Tetra-Peptides," L. Pele and R.B. Gerber, J. Chem. Phys., 2008, Art. No. 165105/1-10.
   
  "Dynamical u--g Electronic State Transition in Matrix Photochemistry: Photodissociation of F2," A. Cohen and R.B. Gerber, Solid Ar, Chem. Phys. Lett., 2008, 453, 173-77.
   
  "Critical Size for Intra-Cluster Proton Transfer to an Anion Angew," I. Wolf, A. Shapira, R. Giniger, Y. Miller, R.B. Gerber and O. Chesnovsky, Chemie Int. Ed., 2008, 47, 6272-4.
   
  "A Small Neutral Molecule with Two Noble Gas Atoms: HXeOXeOH," L. Khriachtchev, K. Isokaski, A. Cohen, M. Räsänen and R.B. Gerber, J. Am. Chem. Soc., 2008, 130, 6114-6118.
   
  "Calculations of Virbational Transition Frequencies and Intensities in Water Dimer:
Comparison of Different Vibrational Approaches," H.G. Kjaergaard, A.L. Garden, G.M. Chaban, R.B. Gerber, D.A. Matthews and J.F. Stanton, J. Phys. Chem. A, 2008, 112, 4324-35.
   
  "Dynamics of Proton Recombination with Anion in Water Clusters," Y. Miller and R.B. Gerber, Phys. Chem. Chem. Phys. (Communication), 2008, 10, 1091-93.
   
  "Mid-IR Spectra of Different Conformers of Phenylalanine in the Gas Phase," G. von Helden, I. Compagnon, H.N. Blom, M. Frankowski, U. Erlekam, J. Oomens, B. Brauer, R.B. Gerber and G. Meijer, Phys. Chem. Chem. Phys., 2008, 10, 1248-56.
   
  "Vibrational Spectroscopy of Glycine Adsorbed on Silicon Clusters: Harmonic and Anharmonic Calculations for Models of the Si(100)-2x1 Surface," D. Shemesh, J. Mullin, M.S. Gordon and R.B. Gerber, Chem. Phys. (Special Issue in honor of W. Domcke), 2008, 347, 218-228.
   
  "Anharmonic Vibrational Spectroscopy Calculations with Electronic Structure Potentials: Comparison of MP2 and DFT for Organic Molecules," G.M. Chaban and R.B. Gerber, Theoret. Chem. Acc. (Special Issue in Honor of M.S. Gordon), 2008, 120, 273-279.
   
  "Vibrational Spectroscopy of SO-2/4. H2O. Clusters, n=1-5. Harmonic and Anharmonic Calculations and Experiment," Y. Miller, G.M. Chaban, J. Zhou, K.R. Asmis, D.M. Neumark and R.B. Gerber, J. Chem. Phys., 2007, 127, Art. No. 094305/1-11.
   
  "Photodissociation Yields for Vibrationally Excited States of Sulfuric Acid Under Atmoshpheric Conditions," Y. Miller, R.B. Gerber and V. Vaida, Geophys. Res. Lett., 2007 L16829/1-5.
   
  "The Dynamics of Water Evaporation from Partially Solvated Cytochromic c in the Gas Phase," M.Z. Steinberg, K. Breuker, R. Elber and R.B. Gerber, Phys. Chem. Chem. Phys., 2007, 9, 4690-4697.
   
  B. Brauer and R.B. Gerber, "Complex Systems in the Gas Phase: IR Spectroscopy of Gas-Phase Phenylanaline – Anharmonic Calculations," in Analysis and Control of Ultrafast Photo-induced Reactions, 2007, editors: O. Kühn and L. Wöste (Berlin: Springer), Ch 3.4.4.3, pp. 185-188.
   
  A. Borowski, A. Cohen, R.B. Gerber and O. Kühn, "Coherence and Control of Molecular Dynamics and Rare Gas Matrices: Interaction Potentials – The Diatomics-in-Molecules Approach," in Analysis and Control of Ultrafast Photo-induced Reactions, 2007, editors: O. Kühn and L. Wöste (Berlin: Springer), Ch 4.6, pp. 298-304.
   
  "Predicted Stability and Structure of (n=2 or 4) Clusters and of Crystalline HXeCCH," L. Sheng and R.B. Gerber, J. Chem. Phys., (Communication), 2007, 126, 021108/1-3.
   
  "A 1fs Spin-Flip in a Chemical Reaction: Photodissociation of HF in Solid Ar," A. Cohen and R.B. Gerber, Chem. Phys. Lett., 2007, 441, 48-52.
   
  "Dynamics of Electronic States and Spin-Flip for Photodissociation of Dihalogens in Matrices: Experiment, Semiclassical Surface-Hopping and Quantum Model Simulations for F2 and ClF," M. Bargheer, A. Cohen, R.B. Gerber, M. Gühr, M.V. Korolkov, J. Manz, M.Y. Niv, M. Schröder and N. Schwentner, Solid Ar, J. Phys. Chem. A, (Special Issue in honor of H.S. Lin), 2007, 111, 9573-9585.
   
  "Photodissociation of F2 in Solid Ar: Electronic State Distribution in Cage-Exit," (Special Issue in honor of J. Manz), A. Cohen and R.B. Gerber, Chem. Phys., 2007, 338, 200-206.
   
  "Vibrational Spectroscopy of Protonated Imidezole and Complexes with Water Molecules: Ab Initio Anharmonic Calculations and Experiments," A.A. Adesokan, G.M. Chaban, O. Dopfer and R.B. Gerber, J. Phys. Chem. A (Special Issue in Memory of Roger Miller), 2007, 111, 7374-81.
   
  "The Vibrational Spectra of N-Phenylpyrrol in the Gas Phase, in Argon Matrices and in Single Crystals," D. Schweke, B. Brauer, R.B. Gerber and Y. Haas, Chem. Phys., 2007, 333, 168-178.
   
  "Anharmonic Vibrational Calculations Modeling the Raman Spectra of Intermediates in the Photoactive Yellow Protein (PYP) Photocycle," A.A. Adesokan, D. Pan, E. Fredj, R.A. Mathies and R.B. Gerber, J. Am. Chem. Soc., 2007, 129, 4584-4594.
   
  A. Cohen and R.B. Gerber, "Coherence and Control of Molecular Dynamics and Rare Gas Matrices: Semiclassical Simulations of Nonadiabatic Dynamic," in Analysis and Control of Ultrafast Photo-induced Reactions, 2007, editors: O. Kühn and L. Wöste (Berlin: Springer), Ch 4.8, pp. 310-317.
   
  "Acceleration of Correlation-Corrected Vibrational Self-Consistent Field (CC-VSCF) Calculation Times for Large Polyatomic Molecules," L. Pele, B. Brauer and R.B. Gerber,
Theor. Chem. Acc., 2007, 117, 69-72.
   
  "Stability and Structure of Oligomers and Polymers Made of Xenon and Hydrocarbons: Theoretical Predictions," (Communication), L. Sheng and R.B. Gerber, J. Chem. Phys., 2006, 125, 201101/1-3.
   
  "New Organic Noble Molecules: Energetics, Stability and Potential Energy Surfaces of HCCXeCCH and HCCKrCCH," T. Ansbacher and R.B. Gerber, Phys. Chem. Chem. Phys., 2006, 8, 4175-4181.
   
  "Dynamics of Vibrational Overtone Excitations of H2SO4, H2SO4-H2O: Hydrogen-Hopping and Photodissociation Processes," Y. Miller and R.B. Gerber, J. Am. Chem. Soc. (Communication), 2006, 128, 9594-9595.
   
  "High Coordination Chemically Bound Compounds of Noble Gases with Hydrocarbons: Ng(CCH)4 and Ng(CCH)6, (Ng = Xe or Kr)," L. Sheng and R.B. Gerber, J. Chem. Phys. (Communication), 2006, 124, 231103/1-3.
   
  "Theoretical Prediction of Chemically-Bound Compounds Made of Argon and Hydrocarbons," L. Sheng, A. Cohen and R.B. Gerber, J. Am. Chem. Soc. (Communication), 2006, 128, 7156-7157.
   
  "La Surprenante Chimie des Gaz Inertes (in French), R.B. Gerber, Pour la Science, March 2006, pp. 68-74.
   
  "Classical Trajectory Simulations of Photoinization Dynamics of Tryptophan:
Intramolecular Energy Flow, Hydrogen-Transfer Processes and Conformational
Transitions," (Special issue in memory of C. Lifshitz), D. Shemesh and R.B. Gerber, J. Phys. Chem. A, 2006, 110, 8401-8408.
   
  "Photochemical Processes Induced by Vibrational Overtone Excitations: Dynamics Simulations for cis-HONO, trans-HONO, HNO3 and HNO3-H2O," (Special issue in the honor of J.C. Light), Y. Miller, G.M. Chaban, B.J. Finlayson-Pitts and R.B. Gerber, J. Phys. Chem. A, 2006, 110, 5342-5354.
   
  "Vibrational Spectroscopy of the G···C Base Pair: Experiment, Harmonic and Anharmonic Calculations and the Nature of the Anharmonic Couplings," B. Brauer, R.B. Gerber, M. Kabelac, P. Hobza, J.M. Bakker, A.G. Abo Rizik and M.S. de Vries, J. Phys. Chem. A, 2005, 109, 6974-6984.
   
  "Different Chemical Dynamics for Different Conformers of Biological Molecules: Photoionization of Glycine," D. Shemesh and R.B. Gerber, J. Chem. Phys., (Communication), 2005, 122, 241104/1-4.
   
  "Anharmonic Vibrational Spectroscopy Calcualtions of 5,6 Dihydrouracil and its
Complex with Water," A. Adesokan, E. Fredj, E.C. Brown and R.B. Gerber, Mol. Phys. (Special Issue in honor of J.P. Simons), 2005, 103, 1505-1520.
   
  "Prediction of a Linear Polymer Made of Xenon and Carbon," E.C. Brown, A.Cohen and R.B. Gerber, J. Chem. Phys. (Communication), 2005, 122, 171101/1-4.
   
  "Theoretical Study of Anharmonic Vibrational Spectra of HNO3, HNO3-H2O, HNO4:
Fundamental, Overtone and Combination Excitations," Y. Miller, G.M. Chaban and R.B. Gerber, Chem. Phys., 2005, 313, 213-224.
   
  "Anharmonic Vibrational Spectroscopy Calculations for (NH3)(HF) and (NH3)(DF):
Fundamental, Overtone and Combination Transitions," C.A. Brindle, G.M. Chaban, R.B. Gerber and J.C. Janda, Phys. Chem. Chem. Phys., 2005 7, 945-754.
   
  R.B. Gerber, G.M. Chaban, B. Brauer and Y. Miller, "First Principles Calculations of Anharmonic Vibrational Spectroscopy of Large Molecules in Theory and Applications of Computational Chemistry: The First 40 Years, 2005, edited by C.E. Dykstra, G. Frenking, K.S. Kim and G.E. Scuseria (Holland: Elsevier), Ch 9, pp. 165-193.
   
  "Photoionization of Glycine: The First Ten Picoseconds," D. Shemesh, G.M. Chaban and R.B. Gerber, J. Phys. Chem. A, 2004, 108, 11477-11484.
   
  "Spectroscopically-Tested, Improved Semi Empirical Potentials for Biological Molecules: Calculations for Glycine, Alanine and Proline," B. Brauer, G.M. Chaban and R.B. Gerber,
Phys. Chem. Chem. Phys., 2004, 6, 2543-2556.
   
  "UV Spectroscopy of Large Water Clusters: Model Calculations for (H 2O) n, n=8,11,20,40,50," Y. Miller, E. Fredj, J.N. Harvey and R.B. Gerber, J. Phys. Chem. A, 2004, 108, 4405-4411.
   
  "Formation of Novel Rare-Gas Molecules in Low-Temperature Matrices," R.B. Gerber, Ann. Rev. Phys. Chem., 2004, 55, 55-78.
   
  "First Compounds with Argon-Carbon and Argon-Silicon Chemical Bonds," A. Cohen, J. Lundell and R.B. Gerber, J. Chem. Phys., (Communication), 2003, 119, 6415-6418.
   
  "Delayed Formation Dynamics of HArF and HKrF in Rare-Gas Matrices," Z. Bihary, G.M. Chaban and R.B. Gerber, J. Chem. Phys., 2003. 119, 11278-11284.
   
  Impact, Trapping and Accommodation of "Hydroxyl Radical and Ozone at Aqueous
Salt Aerosol Surfaces: A Molecules Dynamics Study," M. Roeselova, P. Jungwirth, D.J. Tobias and R.B. Gerber, J. Phys. Chem. B, 2003, 107, 12690-12699.
   
  "Anharmonic Vibrational Spectroscopy of the F - (H 2 O) n Complexes, n = 1,2," G.M. Chaban, S.S. Xantheas and R.B. Gerber, J. Phys. Chem. A, 2003, 107, 4952.
   
  "A Gate fo Organokrypton Chemistry: HKrCCH," L. Khriachtchev, H. Tanskanen, A. Cohen, R.B. Gerber, J. Lundell, M. Pettersson, H. Kiljunen and M. Rasanen, J. Am. Chem. Soc. (Communication), 2003, 125, 6876-6877 (2003).
   
  "Vibrational Spectroscopy and the Development of New Force Fields for Biological Molecules," (Special Issue in Memory of S. Lifson), R.B. Gerber, G.M. Chaban, S.K. Gregurick and B. Brauer, Biopolymers, 2003, 68, 370-382.
   
  "Quantum Chemical Calculations on Novel Molecules from Xenon Insertion into Hydrocarbons," J. Lundell, A. Cohen and R.B. Gerber, J. Phys. Chem. A, 2002, 106, 11950-11955.
   
  "Evolution of Conformational Changes in the Dynamics of Small Biological Molecules: A Hybrid MD/RRK Approach," (cover article), E. Segev, M. Grumbach and R.B. Gerber, Phys. Chem. Chem. Phys., 2006, 8, 4915-4923.
   
  "Selective Energy and Phase Transfer in the Photodissociaton of I2 in Argon Clusters: Quantum Dynamics Simulations," H. Eshet, M.A. Ratner and R.B. Gerber, Chem. Phys. Lett., 2006, 431, 199-203.
   
  D. Shemesh and R.B. Gerber, “Dynamical Simulations of Photoionization of Small Biological Molecules,” In Principles of Mass Spectrometry Applied to Biomolecules, 2006, edited by C. Lifshitz and J. Laskin (New York: Wiley Interscience), Ch 6, pp. 213-237.
   
  "A New Experimental and Theoretical Approach to the Heterogeneous Hydrolysis
of NO2: The Key Role of Molecular Nitric Acid and Its Complexes with Water," (Special issue in honor of D. Golden), K.A. Ramazan, L.M. Wingen, Y. Miller, G.M. Chaban, R.B. Gerber, S.S. Xantheas and B.J. Finlayson-Pitts, J. Phys. Chem. A, 2006, 110, 6886-6897.
   
  "Ab Initio Vibrational Calculations for H2SO4 and H2SO4-H2O: Spectroscopy and the Nature of the Anharmonic Couplings," Y. Miller, G.M. Chaban and R.B. Gerber, J. Phys. Chem. A, 2005, 109, 6565-6574.
   
  "New Chemistry of the Noble Gas Elements: Novel Molecules, Polymers and Crystals," R.B. Gerber, Bulletin of the Israel Chem. Soc. Issue, 2005, 18, 7-14.
   
  "Photoionization Dynamics of Glycine Adsorbed on a Silicon Cluster: 'On-the-Fly' Simulations," D. Shemesh, R. Baer, T. Seideman and R.B. Gerber, J. Chem. Phys., 2005, 122, 184704.
   
  "Photodissociation of HCl and Small (HCl)m Complexes In and On Large Ar Clusters," N.H. Nahler, M. Farnik, U. Buck, H. Vach and R.B. Gerber, J. Chem. Phys., 2004, 121, 1293-1299.
   
  "Photodissociation of Oriented HXeI Molecules Generated from HI-Xen Clusters," N.H. Nahler, R. Baumfalk, U. Buck, Z. Bihary, R.B. Gerber and B. Friedrich, J. Chem. Phys., 2003, 119, 224-231.
   
  "Quantum Simulations of Vibrational Dephasing of Molecules in a Cryogenic Environment: HArF in an Ar Cluster," P. Jungwirth, R.B. Gerber and M.A. Ratner, Isr. J. Chem. (Topical Issue on Quantum Dynamics), 2002, 42, 157-162.
   
  "Calculation of Anharnomic Vibrational Spectroscopy of Small Biological Molecules," R.B. Gerber, B. Brauer, S.K. Gregurick and G.M. Chaban, Phys. Chem. Comm, 2002, 5, 142-150.
   
  "HKrF in Solid Krypton." Pettersson M, Khriachtchev L, Luigell A, Rasanen M, Bihary Z, Gerber RB J. Chem. Phys. 2002, 116, 2508.
   
  "Vibrational Spectroscopy and Matrix-Site Geometries of HArF, HKrF, HXeCl and HXeI in Rare-Gas Solids." Bihary Z, Chaban GM, Gerber RB, J. Chem. Phys., 2002, 116, 5521.
   
  "Anharmonic Vibrational Spectroscopy of the Glycine-Water Complex: Calculations for Ab Initio, Empirical and Hybrid (QM/MM) Potentials." Chaban GM, Gerber RB J. Chem. Phys. 2001, 115, 1340.
   
  "Ab Initio Calculation of Anharmonic Vibrational States of Polyatomic Systems: Electronic Structure Combined with Vibrational SCF," Chaban, G. M.; Jung, J. O.; Gerber, R. B. J. Chem. Phys. 1999, 111, 1823-1829.
   
  "The Vibrational Self-Consistent Field Approach and Extensions: Method and Applications to Spectroscopy of Large Molecules and Clusters," Gerber RB, Jung JO Computational Molecular Spectroscopy, 2000, edited by P. Jensen and P. R. Bunker, (Sussex: Wiley), p. 365.
   
  "Quantum Molecular Dynamics of Ultrafast Processes in Large Polyatomic Systems," Jungwirth, P.; Gerber, R. B. Chem. Rev. 1999, 110, , 9833.
   
  "Lifetime and Decomposition Pathways of a Chemically-Bound Helium Compound." Chaban GM, Lundell J, Gerber RB J. Chem. Phys.
(Communication), 2001, 115, 8006.
   
  "Anharmonic Wavefunctions of Proteins: Quantum Self-Consistent Field Calculations of BPTI." Roitberg A, Gerber RB, Elber R, Ratner MA Science 1995, 268, 1319.
   
   
Link to this profile http://www.faculty.uci.edu/profile.cfm?faculty_id=2017
   
Last updated 06/10/2009