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Paul Saxe
Paul Saxe
Molecular Sciences Software Institute @ VaTech
Verified email at thesaxes.net
Title
Cited by
Cited by
Year
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
10862002
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
3891987
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, ...
The Journal of Chemical Physics 72 (8), 4652-4653, 1980
3851980
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
3061982
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
2701981
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
2682001
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
2471982
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
2272008
On the evaluation of nonadiabatic coupling matrix elements using SA‐MCSCF/CI wave functions and analytic gradient methods. I
BH Lengsfield III, P Saxe, DR Yarkony
The Journal of chemical physics 81 (10), 4549-4553, 1984
2001984
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
1811980
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
1801982
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
1681983
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
1381985
Multireference CI gradients and MCSCF second derivatives
M Page, P Saxe, GF Adams, BH Lengsfield III
The Journal of chemical physics 81 (1), 434-439, 1984
1321984
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
1102007
Reconciliation of ab initio theory and experimental elastic properties of
JR Gladden, JH So, JD Maynard, PW Saxe, Y Le Page
Applied Physics Letters 85 (3), 392-394, 2004
922004
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
921983
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), 180901, 2018
752018
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
552013
Can cyclopropyne really be made?
P Saxe, HF Schaefer III
Journal of the American Chemical Society 102 (9), 3239-3240, 1980
481980
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