GAUSSIAN - Key Persons
Job Titles:
- Customer Service Manager for Gaussian. She Supervises the Customer Service Staff. Full Profile
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- Assistant Professor of Chemistry at the University of Toronto
Artur Izmaylov is an Assistant Professor of Chemistry at the University of Toronto. His research interests include many-body methods and nonadiabatic dynamics. Full Profile…
A. F. Izmaylov, L. N. Shchegoleva, G. E. Scuseria, A. Zaitsevskii, "Ab initio study of temporary anions of benzene and fluorobenzenes using the multipartitioning many-body perturbation theory", Phys. Chem. Chem. Phys. 7 (2005) 3933.
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- Assistant Professor at Texas Christian University
Ben Janesko is an Assistant Professor at Texas Christian University in the Department of Chemistry. His research interests include RPA correlation, local hybrid functionals, and "Rung 3.5" density functionals.
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- Professor of Physical Chemistry at the University of Pisa
Benedetta Mennucci is Professor of Physical Chemistry at the University of Pisa. She has contributed research into Polarizable Continuum Model (PCM) solvation methods to Gaussian. Full Profile…
S. Caprasecca, C. Curutchet, B. Mennucci, "Toward a unified modeling of environment and bridge-mediated contributions to electronic energy transfer: a fully polarizable QM/MM/PCM approach", J.
R. Cammi, B. Mennucci, J. Tomasi, "Solvent effects on linear and nonlinear optical properties of Donor-Acceptor polyenes: investigation of electronic and vibrational components in terms of structure and charge distribution
Job Titles:
- Distinguished Professor of Physical Chemistry at Wayne State University
Berny Schlegel is Distinguished Professor of Physical Chemistry at Wayne State University in Detroit, Michigan. His research interests include all forms of chemistry-organic, physical, and biochemistry-as well as materials science. Full Profile…
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- Professor at L'Ecole Nationale Supérieure De Chimie De Paris
Carlo Adamo is Professor at L'Ecole Nationale Supérieure de Chimie de Paris. He has contributed solvation methods and DFT functionals to Gaussian. His research interests include development and validation of new exchange-correlation functionals and Time-Dependent DFT, as well as applications involving magnetic properties of Organic radical, excited electronic states, properties of transition metal complexes, and proton transfer. Full Profile…
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- Bookkeeper for Gaussian. Full Profile Xxxxxxxxxxxxx
Doug Fox is a Director of Gaussian. He got his Ph.D. in Chemistry from the University of California at Berkeley in 1983 under Professor H.F. Schafer, III. He provides technical support to Gaussian users. Full Profile…
Dr. Fox provides technical support to Gaussian users, addressing requests for technical assistance. He also lectures at Gaussian workshops.
Job Titles:
- Senior Research Scientist
Edward Brothers is a Senior Research Scientist at Gaussian. He got his PhD at Penn State with Kennie Merz and his Postdoc at Rice University with Gustavo Scuseria. Previously, he was a Professor and Program Chair, Texas A&M University at Qatar with N extensive knowledge in chemical sciences. Full Profile…
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- Assistant Professor in the Chemistry Department at Southern Connecticut State University
Ericka Barnes is an Assistant Professor in the Chemistry Department at Southern Connecticut State University. Her research interests are in the field of computational quantum chemistry.
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- Customer Service Associate for Gaussian. Full Profile
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- Director of Technical Support
Fernando Clemente is the Director of Technical Support for Gaussian. He got his Ph.D. from the Universidad de Extremadura in Badajoz, Spain. His post doc was with Professor Ken Houk at the University of California, Los Angeles. His research interests are DFT methods and enzyme catalysis. Full Profile…
DeChancie, J.; Clemente, F. R.; Smith, A. J. T.; Gunaydin, H.; Zhao, Y. L.; Zhang, X. Y.; Houk, K. N. "How similar are enzyme active site geometries derived from quantum mechanical theozymes to crystal structures of enzyme-inhibitor complexes? Implications for enzyme design", Protein Sci. 16 (2007) 1851-1866.
Job Titles:
- Assistant Professor of Physical Chemistry at the University of Pisa
Filippo Lipparini is Assistant Professor of Physical Chemistry at the University of Pisa. He has made contributions to the variational formulation of PCM solvation models and polarizable QM/MM models.
Job Titles:
- Vice President of Research and Development
Gary Trucks is the Vice President of Research and Development at Gaussian. He got his Ph.D. from the University of Florida with Professor Rod Bartlett. His research interests are post-SCF methods, ground and excited state properties, and calibration and development of Density Functional Theory. Full Profile…
Raghavachari, K., G. S. Higashi, Y. J. Chabal, and G. W. Trucks, "First-Principles Study of the Etching Reactions of HF and H 2 O with Si/SiO 2 Surfaces," in Surface Chemical Cleaning and Passivation for Semiconductor Processing, Materials Research Society Symposium, Vol. 315; G. S. Higashi, E. A.Irene and T. Ohmi, eds. (Materials Research Society, 1993) 437-446.
Job Titles:
- Professor of Chemistry Emeritus at Wesleyan University
George Petersson is Professor of Chemistry Emeritus at Wesleyan University and a member of the Volunteer Faculty at Temple University. His research interests include high accuracy theoretical methods for the calculation of molecular energies. Full Profile…
Giovanni Scalmani is Principal Scientist at Gaussian. He got his Ph.D. from the University of Milan. He was a researcher at the University of Naples "Frederico II." His research interests include Density Functional Theory (DFT), Time Dependent DFT (TD-DFT) and the two-component Generalized Kohn-Sham (GKS) methods. Full Profile…
Cyril A. Peltier, Philippe P. Laine, Giovanni Scalmani, Michael J. .Frisch, Carlo Adamo, and Ilaria Ciofini, "Environmental effects on electronic absorption spectra using DFT: An organic and positively charged fused polycyclic chromophore as a case study", J. Mol. Struct. (Theochem) 914 (2009) 94-99.
Artur F. Izmaylov, John C. Tully and Michael J. Frisch, "Relativistic interactions in the radical pair model of magnetic field sense in CRY-1 protein of arabidopsis thaliana", J. Phys. Chem. A 113 (2009) 12276-12284.
Marco Caricato, G. W. Trucks, and M. J. Frisch, "On the difference between the transition properties calculated with linear response- and equation of motion-CCSD approaches", J. Chem. Phys. 131 (2009) 174104-6.
Denis Jacquemin and Eric A. Perpète, Giovanni Scalmani and M. J. Frisch, Xavier Assfeld, Ilaria Ciofini and Carlo Adamo, "Time-dependent density functional theory of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins,"J. Chem. Phys. 125 (2006) 164324.
Scalmani, G., Frisch, M.J., "Comment on ‘A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: the switching/gaussian approach' [J.
Improta, R., Scalmani, G., Frisch, M.J., Barone, V. "Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach", J. Chem. Phys. 127 (2007) 074504.
Cossi, M., Scalmani, G., Rega, N., Barone, V. "New developments in the polarizable continuum model for quantum mechanical and classical calculations on molecules in solution", J. Chem. Phys. 117 (2002) 43-54.
Marco Caricato, Benedetta Mennucci, Giovanni Scalmani, Gary W. Trucks, and Michael J. Frisch, "Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach.", J. Chem. Phys. 132 (2010) 084102.
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- Customer Service Associate for Gaussian. Full Profile
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- Robert a. Welch Professor of Chemistry
Gustavo Scuseria is the Robert A. Welch Professor of Chemistry, Physics & Astronomy, Materials Science and NanoEngineering at Rice University in Texas. He has contributed Linear scaling methods, TD-DFT excited States, DFT functionals, and other items to Gaussian.
Hiroshi Nakatusji is the Director of the Quantum Chemistry Research Institute of Kyoto, Japan. He has contributed Symmetry Adapted Cluster/Configuration Interaction (SAC-CI) to Gaussian. His Research Interests include excited state molecular electronic structure. Full Profile…
Job Titles:
- Director of the Quantum Chemistry Research Institute of Kyoto
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- Assistant Professor at the University of California
Hrant Hratchian is an Assistant Professor at the University of California, Merced. He was previously a Research Scientist at Gaussian, Inc. from 2008 to 2013. His research interests are electronic structure of spin-coupled complexes and methods for exploring potential energy surfaces.
Héctor Corzo is a graduate student at Auburn University, studying under Professor Vince Ortiz.
Job Titles:
- Head - Gordon, D. J. Fox, K. Raghavachari, and L. a. Curtiss. "Gaussian - 1 Theory
J. A. Pople, "Electron Interaction in Unsaturated Hydrocarbons," Trans. Faraday Soc. 49 (1953) 1375; J. A. Pople and A. Brickstock, "Resonance Energies and Charge Distributions of Unsaturated Hydrocarbon Radicals and Ions," Trans. Faraday Soc. 50 (1954) 901. The development of PPP was reviewed in J. A. Pople, "The Origin of PPP Theory," Int. J. Quant. Chem. 37 (1990) 349 and R. G. Parr, "Parr: On the Genesis of a Theory," Int.
J. A. Pople, "Theoretical Models for Chemistry," Proceedings of the Summer Research Conference on Theoretical Chemistry, Energy Structure and Reactivity, Ed. D. W. Smith, (John Wiley & Sons, New York, 1973). See also J. A. Pople. "2-Dimensional Chart of Quantum Chemistry," J. Chem. Phys. 48 (1965) 229.
Job Titles:
- Associate Professor of Chemistry at York College
- Martin Head - Gordon, John a. Pople, and Michael J. Frisch, "Toward a Systematic Molecular Orbital Theory for Excited States, " J. Phys. Chem. 96
James Foresman is an Associate Professor of Chemistry at York College in Pennsylvania, as well as the Chairman of the Department of Physical Sciences. He is the co-author of Exploring Chemistry with Electronic Structure Methods. His research interests include the development of computer models to address a wide-range of chemical problems. Full Profile…
C. Jamorski, J.B. Foresman, C. Thilgen, H-P. Luthi, "Assessment of TDDFT for the Calculation of Critical Features in the Absorption Spectra of a Series of Aromatic Donor-acceptor Systems", J. Chem. Phys. 116 (2002) 8761.
Jim Cheeseman is a Research Scientist for Gaussian. He graduated from McMaster University of Hamilton, Ontario with a Ph.D. in Theoretical Chemistry, studying under Professor Richard Bader. He researches chiroptical methods. Full Profile…
Job Titles:
- Assistant Professor at the Institute of Bioinformatics
Jayashree Nagesh is a Assistant Professor at the Institute of Bioinformatics and Applied Biotechnology, Bengaluru, India. Her research interests are in method development and their application in molecular photophysical studies, singlet fission in solar cell applications, electronic energy transfer in chemistry and biology and photoprotective pathways in biology. Full Profile…
Jean-Phillip Piquemal received his PhD in theoretical chemistry from UPMC and now works as a full professor at Sorbonne Universite. He devotes his research to theoretical chemistry, with topics including methodological developments in the fields of multiscale quantum chemistry, new generation polarizable force fields and quantum chemical topology.
Job Titles:
- Professor of Chemistry at the University of Minnesota and at Peking University Shenzhen Graduate School
Jiali Gao is Professor of Chemistry at the University of Minnesota and at Peking University Shenzhen Graduate School. His research interests are the simulation and modeling of materials, fluids, and biomacromolecules, as well as the development of QM/MM methods for processes involving changes in electronic structure. Full Profile…
Pu, J.; Gao, J.; Truhlar, D.G. "Multidimensional tunneling, recrossing, and the transmission coefficient for enzymatic reactions", Chem. Rev. 106(2006) 3140-3169
Jim Hess is the Operations Manager for Gaussian. Jim's duties include contract negotiation, business development, and maintaining relationships with maintenance customers, business partners, and sales agents. Full Profile…
Jingjing Zheng is a Senior Scientist for Gaussian. He studied at the University of Science and Technology of China (Hefei, China) where he obtained his Ph.D. Previously, he was a Research Associate at the University of Minnesota under Donald Truhlar. His research interests are quantum mechanical methods and variational transition state theory. Full Profile…
Job Titles:
- Business Project Manager and Software Licensing Specialist for Gaussian. Full Profile
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- Associate Professor at the Scuola Normale Superiore
Julien Bloino is an Associate Professor at the Scuola Normale Superiore di Pisa. His research interests are development and implementation of efficient models to compute vibrationally-resolved electronic spectra.
Krishnan Raghavachari is Professor of computational quantum chemistry, physical chemistry, materials chemistry at Indiana University in Bloomington, Indiana. His research focuses on new developments in electronic structure theory along with challenging applications to investigate the structures and properties of molecules and materials. Full Profile…
Job Titles:
- Professor of Chemistry, University of Minnesota
Job Titles:
- Executive Assistant & Office Manager for Gaussian. Full Profile
Lufeng Zou provides Technical Support for Gaussian. He studied at the University of California in Los Angeles, where he obtained his Ph.D. studying with Professor Ken Houk. His research interests include stereoselectivity in organic reactions.
Marco Caricato is an Assistant Professor in the Department of Chemistry at the University of Kansas. From 2010 to 2014 he was a Research Scientist at Gaussian. His research interests are in Excited State properties in solution, and Coupled-cluster theory. Full Profile…
Marco Caricato, Gary W. Trucks, and Michael J. Frisch, "A comparison of three variants of the generalized Davidson algorithm for the partial diagonalization of large non-Hermitian matrices", J. Chem. Theor. Comput. 6 (2010) 1966-1970.
Caricato, M., Mennucci, B., Scalmani, G., Trucks, G. W., and Frisch, M. J., "Electronic excitation energies in solution at equation of motion CCSD level within a state specific polarizable continuum model approach. " J. Chem. Phys. 132 (2010) 084102.
Job Titles:
- Professor at the Research Center for Computational Science
Masahiro Ehara is a Professor at the Research Center for Computational Science at the Institute for Molecular Science in Okazaki, Japan. He has contributed Symmetry Adapted Cluster/Configuration Interaction (SAC-CI) to Gaussian. His research interests include electronic structure theory based on cluster expansion for excited states and catalytic reactions on surface and nano-clusters. Full Profile…
Mike Bearpark is Professor of Computational Chemistry at Imperial College in London, United Kingdo,. Full Profile…
Michael Bearpark, Francois Ogliaro, Thom Vreven, Martial Boggio-Pasqua, Michael J. Frisch, Susan M. Larkin, Marc Morrison, M.A. Robb, "CASSCF calculations for photoinduced processes in large molecules: choosing when to use the RASSCF, ONIOM and MMVB approximations," J. Photochem. Photobiol. A 190 (2007) 207-227.
Michael Bearpark is Professor of Computational Chemistry at Imperial College.
Research Interests
His research interests are in computational chemistry, including method and software development with applications to modeling the excited electronic states of large molecules and their photochemical reaction dynamics.
Job Titles:
- President
- Martin Head - Gordon and John Pople, "Direct Analytic SCF Second Derivatives and Electric Field Properties, " J. Chem. Phys. 141
- Martin Head - Gordon, and John a. Pople, "a Direct MP2 Gradient Method, " Chem. Phys. Lett. 166
- Martin Head - Gordon, and John a. Pople, "Semi - Direct Algorithms for the MP2 Energy and Gradient, " Chem. Phys. Lett. 166
Michael Frisch is the President of Gaussian. He obtained his Ph.D. from Carnegie-Mellon University under Professor John Pople. His research interests are methods for representing electron correlation, density functional theory, and theoretical prediction of spectra. Full Profile…
Frederic Labat, Ilaria Ciofino, Hrant P. Hratchian, Michael J. Frisch, Krishnan Raghavachari, and Carlo Adamo, "First principles modeling of eosin-loaded ZnO films: A step toward the understanding of dye-sensitized solar cell performances", J. Amer. Chem. Soc. 131 (2009) 14290-8.
Roberto Gomperts, Michael J. Frisch, and Jean-Pierre Panziera, "Scalability of Gaussian 03 on SGI Altix: The Importance of Data Locality on a CC-NUMA Architecture", Evolving OpenMP in an Age of Extreme Parallelism (Springer-Verlag Berlin, 2009).
Rui Yang, Alistair P. Rendell, and Michael J. Frisch, "On the use of incomplete LU decomposition as a preconditioning technique for density fitting in electronic structure computations", Computational Science and Its Applications, ICCSA 2007 (Springer-Verlag, 2007).
George A. Petersson, David K. Malick, Michael J. Frisch and Matthew Braunstein, "The convergence of complete active space self-consistent-field configuration interaction including all single and double excitation energies to the complete basis set limit," J. Chem. Phys. 125 (2006) 044107.
Giovanni Scalmani, Michael J. Frisch, Benedetta Mennucci, Jacopo Tomasi, Roberto Cammi, Vincenzo Barone, "Geometries and properties of excited states in the gas phase and in solution: Theory and application of a time-dependent density functional theory polarizable continuum model." J. Chem. Phys. 124 (2006) 094107.
X. Li, J. M. Millam, G. E. Scuseria, M. J. Frisch and H. B. Schlegel, " Density matrix search using direct in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations," J. Chem. Phys. 119 (2003) 7651-7658.
K. B. Wiberg, S. Clifford, W. L. Jorgensen, and M. J. Frisch, "Origin of the Inversion of the Acidity Order for Haloacetic Acids on Going from Gas Phase to Solution," J. Phys. Chem. A 104 (2000) 7625-7628.
R. Krishnan, M. J. Frisch, and J. A. Pople, "Contribution of Triple Substitutions to the Electron Correlation Energy in Fourth Order Perturbation Theory," J. Chem. Phys.72 (1980) 4244-4245.
Job Titles:
- Chairman of the Chemistry Department at Imperial College
Mike Robb is the Chairman of the Chemistry Department at Imperial College in London, United Kingdom. He also teaches as a Professor at the same location. His research interests include Multi-Configuration SCF methods (MC-SCF). Code developed by him and his colleagues first appeared in Gaussian 90. Full Profile…
Dr. Robb's applications research centers on theoretical studies of photochemical mechanisms. Recent work involves coupling electronic structure computations with direct quantum dynamics. This has involved collaboration with Graham Worth (Birmingham), Benjamin Lasorne (Montpéllier) and Artur Izmaylof (Toronto).
In approaching each of these methods in turn, John was guided by his principle of Model Chemistries, an original concept for which he was solely responsible and articulated in a hard-to-find seminal paper [23]. This approach, in which one carefully calibrates the difference between the chemistry predicted by a particular model and that observed in the real world, and then uses the same model for studies of new systems in which the accuracy-and error-of the model is known from the previous calibrations, represented a significant departure from the approach taken in earlier theoretical work.
Job Titles:
- Customer Service Associate for Gaussian. Full Profile
Nadia Rega is an Associate Professor in the Department of Chemical Sciences at the University of Naples "Frederico II." She has contibuted QM/MM research to Gaussian. Her research interests include the density functional theory (DFT) along with excited state proton transfer reactions. Full Profile…
V. Barone, R. Improta, N. Rega, "Quantum mechanical computations and spectroscopy: From small rigid molecules in the gas phase to large flexible molecules in solution". Acc. Chem. Res. 41 (2008) 605.
P. M. W. Gill, B. G. Johnson, J. A. Pople, and M. J. Frisch. "The Performance of the Becke-Lee-Yang-Parr (B-LYP) Density Functional Theory with Various Basis-Sets" Chem. Phys. Letters 197 (1992) 499; B. G. Johnson, P. M. W. Gill, and J. A. Pople. "The Performance of a Family of Density Functional Methods" J. Chem. Physics 98(1993) 5612.
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- Customer Service Associate for Gaussian. Full Profile
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- Professor of Chemical Physics and Theoretical Chemistry at the University of Parma
Roberto Cammi is Professor of Chemical Physics and Theoretical Chemistry at the University of Parma. His research interests include solvation thermodynamics and cavity field effects for chiroptical response functions of molecules in solution. Full Profile…
Job Titles:
- Senior Researcher at the Institute for Biostructures
Roberto Improta is a Senior Researcher at the Institute for Biostructures and Bioimaging (IBB-CNR) in Naples. He has contributed research to Gaussian in the form of DFT Functionals, and PCM Solvation Methods. Full Profile…
Srinivasan Iyengar is an Assistant Professor of Chemistry and Physics at Indiana University. His research interests include Ab Initio molecular dynamics. Full Profile…
Vince Ortiz is the Ruth W. Molette Professor of Chemistry at Auburn University, as well as the Chairman of Chemistry and Biochemistry Department. His research interests are employing propagator concepts and methods, especially those of electron propagator theory, for the direct, rigorous calculation of observables and succinct expression of model systems. Full Profile…
Job Titles:
- Professor of Theoretical and Computational Chemistry at the Scuola Normale Superiore
J. Bloino, V. Barone, "A second-order perturbation theory route to vibrational averages and transition properties of molecules: general formulation and application to infrared and vibrational circular dichroism spectroscopies",J. Chem. Phys. 136 (2012) 124108.
G. Brancato, N. Rega, V. Barone, "A hybrid explicit/implicit solvation model for first principle molecular dynamics simulations in condensed phase", Journal of Chemical Physics 128 (2008) 144501.
M.Cossi, V.Barone, M.Robb, "A Direct Procedure for the Evaluation of Solvent Effects in MC-SCF Calculations," J.Chem. Phys.111(1999) 5295.
Vincenzo Barone is Professor of Theoretical and Computational Chemistry at the Scuola Normale Superiore di Pisa. His research interests include solvation theory and computational spectroscopy. Full Profile…
C. Adamo, M. Heitzman, F. Meilleur, N. Rega, A. Grand, J. Cadet, V. Barone, "Interplay of intrinsic and environmental effects on the magnetic propoerties of free radicals issuing from H atom addition to cytosine", J. Am. Chem. Soc. 123 (2001) 713.
Xiaosong Li is Harry and Catherine Jaynne Boand Endowed Professor of Chemistry at the University of Washington. His research interests are development of relativistic many-body theories, algorithms for geometry optimization and linear scaling self-consistent field and efficient molecular dynamics for large systems, and using time-domain TDDFT methods for studies of reactions on condensed matter surfaces.
Job Titles:
- Member of the Group
- Associate Professor in the Department of Organic Chemistry
Ödön Farkas is an Associate Professor in the Department of Organic Chemistry at ELTE. His research interests are in Conformational analysis by computational and chiroptical methods. Full Profile…