Use of approximate integrals in ab initio theory. An application in MP2 energy calculations M Feyereisen, G Fitzgerald, A Komornicki
Chemical physics letters 208 (5-6), 359-363, 1993
1379 1993 A generalized synchronous transit method for transition state location N Govind, M Petersen, G Fitzgerald, D King-Smith, J Andzelm
Computational materials science 28 (2), 250-258, 2003
1211 2003 Molecular gradients and hessians implemented in density functional theory A Komornicki, G Fitzgerald
The Journal of chemical physics 98 (2), 1398-1421, 1993
263 1993 Geometry optimization of solids using delocalized internal coordinates J Andzelm, RD King-Smith, G Fitzgerald
Chemical physics letters 335 (3-4), 321-326, 2001
212 2001 Electronic Structures and Geometries of C60 Anions via Density Functional Calculations WH Green, SM Gorun, G Fitzgerald, PW Fowler, A Ceulemans, BC Titeca
The Journal of Physical Chemistry 100 (36), 14892-14898, 1996
166 1996 Chemical bonding in water clusters C Lee, H Chen, G Fitzgerald
The Journal of chemical physics 102 (3), 1266-1269, 1995
161 1995 Chemical applications of density functional theory: comparison to experiment, Hartree-Fock, and perturbation theory G Fitzgerald, J Andzelm
The Journal of Physical Chemistry 95 (26), 10531-10534, 1991
147 1991 Is fifth-order MBPT enough? WD Laidig, G Fitzgerald, RJ Bartlett
Chemical physics letters 113 (2), 151-158, 1985
128 1985 Analytic energy gradients for general coupled‐cluster methods and fourth‐order many‐body perturbation theory G Fitzgerald, RJ Harrison, RJ Bartlett
The Journal of chemical physics 85 (9), 5143-5150, 1986
109 1986 Structure of Mo2 Cx 4 Cx J Gao, Y Zheng, GB Fitzgerald, J de Joannis, Y Tang, IE Wachs, ...
The Journal of Physical Chemistry C 118 (9), 4670-4679, 2014
108 2014 Theory and application of MBPT (3) gradients: The density approach EA Salter, GW Trucks, G Fitzgerald, RJ Bartlett
Chemical physics letters 141 (1-2), 61-70, 1987
107 1987 Theoretical study of the H+ O3↔ OH+ O2↔ O+ HO2 system M Dupuis, G Fitzgerald, B Hammond, WA Lester, HF Schaefer
The Journal of chemical physics 84 (5), 2691-2697, 1986
105 1986 Molecular dipole moments and polarizabilities from local density functional calculations: application to DNA base pairs PG Jasien, G Fitzgerald
The Journal of chemical physics 93 (4), 2554-2560, 1990
104 1990 Stability, bonding, and geometric structure of H Chen, M Feyereisen, XP Long, G Fitzgerald
Physical review letters 71 (11), 1732, 1993
99 1993 Density functional pseudopotential studies of molecular geometries, vibrations, and binding energies H Chen, M Krasowski, G Fitzgerald
The Journal of chemical physics 98 (11), 8710-8717, 1993
99 1993 Analytic MBPT (2) second derivatives RJ Harrison, GB Fitzgerald, WD Laidig, RJ Barteltt
Chemical physics letters 124 (3), 291-294, 1986
93 1986 Intermolecular shielding contributions studied by modeling the C13 chemical-shift tensors of organic single crystals with plane waves JC Johnston, RJ Iuliucci, JC Facelli, G Fitzgerald, KT Mueller
The Journal of chemical physics 131 (14), 2009
83 2009 Structures of the water hexamer using density functional methods C Lee, H Chen, G Fitzgerald
The Journal of chemical physics 101 (5), 4472-4473, 1994
83 1994 A b i n i t i o calculations on the energy of activation and tunneling in the automerization of cyclobutadieneP Čársky, RJ Bartlett, G Fitzgerald, J Noga, V Špirko
The Journal of chemical physics 89 (5), 3008-3015, 1988
83 1988 Analytic energy second derivatives for general MCSCF wave functions MR Hoffmann, DJ Fox, JF Gaw, Y Osamura, Y Yamaguchi, RS Grev, ...
The Journal of chemical physics 80 (6), 2660-2668, 1984
83 1984 
Niri GovindPacific Northwest National LaboratoryE-mail confirmado em pnnl.gov
