| Symmetry-general least-squares extraction of elastic data for strained materials from ab initio calculations of stress Y Le Page, P Saxe Physical Review B 65 (10), 104104, 2002 | 1320 | 2002 |
| The description of N2 and F2 potential energy surfaces using multireference coupled cluster theory WD Laidig, P Saxe, RJ Bartlett The Journal of chemical physics 86 (2), 887-907, 1987 | 400 | 1987 |
| Analytic gradients from correlated wave functions via the two‐particle density matrix and the unitary group approach BR Brooks, WD Laidig, P Saxe, JD Goddard, Y Yamaguchi, HF Schaefer The Journal of chemical physics 72 (8), 4652-4653, 1980 | 387 | 1980 |
| Symmetry-general least-squares extraction of elastic coefficients from ab initio total energy calculations Y Le Page, P Saxe Physical Review B 63 (17), 174103, 2001 | 321 | 2001 |
| The shape‐driven graphical unitary group approach to the electron correlation problem. Application to the ethylene molecule P Saxe, DJ Fox, HF Schaefer III, NC Handy The Journal of chemical physics 77 (11), 5584-5592, 1982 | 313 | 1982 |
| Exact solution (within a double-zeta basis set) of the schrodinger electronic equation for water P Saxe, HF Shaefer III, NC Handy Chemical Physics Letters 79 (2), 202-204, 1981 | 280 | 1981 |
| Temperature-dependent diffusion coefficients from ab initio computations: Hydrogen, deuterium, and tritium in nickel E Wimmer, W Wolf, J Sticht, P Saxe, CB Geller, R Najafabadi, GA Young Physical Review B 77 (13), 134305, 2008 | 247 | 2008 |
| Analytic second derivatives in restricted Hartree–Fock theory. A method for high‐spin open‐shell molecular wave functions P Saxe, Y Yamaguchi, HF Schaefer III The Journal of chemical physics 77 (11), 5647-5654, 1982 | 245 | 1982 |
| On the evaluation of nonadiabatic coupling matrix elements using SA‐MCSCF/CI wave functions and analytic gradient methods. I BH Lengsfield, P Saxe, DR Yarkony The Journal of chemical physics 81 (10), 4549-4553, 1984 | 213 | 1984 |
| Unified theoretical treatment of analytic first and second energy derivatives in open-shell Hartree—Fock theory Y Osamura, Y Yamaguchi, P Saxe, MA Vincent, JF Gaw, HF Schaefer III Chemical physics 72 (1-2), 131-139, 1982 | 186 | 1982 |
| Analytic second derivative techniques for self-consistent-field wave functions. A new approach to the solution of the coupled perturbed Hartree-Fock equations Y Osamura, Y Yamaguchi, P Saxe, DJ Fox, MA Vincent, HF Schaefer III Journal of Molecular Structure: THEOCHEM 103, 183-196, 1983 | 174 | 1983 |
| The loop-driven graphical unitary group approach: a powerful method for the variational description of electron correlation BR Brooks, WD Laidig, P Saxe, NC Handy, HF Schaefer III Physica Scripta 21 (3-4), 312, 1980 | 172 | 1980 |
| On the evaluation of non-adiabatic coupling matrix elements for large scale CI wavefunctions P Saxe, BH Lengsfield III, DR Yarkony Chemical physics letters 113 (2), 159-164, 1985 | 143 | 1985 |
| Multireference CI gradients and MCSCF second derivatives M Page, P Saxe, GF Adams, BH Lengsfield The Journal of chemical physics 81 (1), 434-439, 1984 | 131 | 1984 |
| Ab initio thermodynamic and elastic properties of alkaline-earth metals and their hydrides LG Hector Jr, JF Herbst, W Wolf, P Saxe, G Kresse Physical Review B 76 (1), 014121, 2007 | 116 | 2007 |
| Reconciliation of ab initio theory and experimental elastic properties of Al2O3 JR Gladden, JH So, JD Maynard, PW Saxe, Y Le Page Applied Physics Letters 85 (3), 392-394, 2004 | 97 | 2004 |
| Cyclic D6h hexaazabenzene-a relative minimum on the hexaazabenzene potential energy hypersurface? P Saxe, HF Schaefer III Journal of the American Chemical Society 105 (7), 1760-1764, 1983 | 97 | 1983 |
| Perspective: Computational chemistry software and its advancement as illustrated through three grand challenge cases for molecular science A Krylov, TL Windus, T Barnes, E Marin-Rimoldi, JA Nash, B Pritchard, ... The Journal of chemical physics 149 (18), 2018 | 90 | 2018 |
| Molecular simulation of adsorption in microporous materials M Yiannourakou, P Ungerer, B Leblanc, X Rozanska, P Saxe, ... Oil & Gas Science and Technology–Revue d’IFP Energies nouvelles 68 (6), 977-994, 2013 | 63 | 2013 |
| On the evaluation of nonadiabatic coupling matrix elements for MCSCF/CI wave functions. IV. Second derivative terms using analytic gradient methods P Saxe, DR Yarkony The Journal of chemical physics 86 (1), 321-328, 1987 | 49 | 1987 |
Henry F. Schaefer IIIProfessor of Chemistry, University of GeorgiaAdresse e-mail validée de uga.edu
