| 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 | 1385 | 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 | 1221 | 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 |
| Structure of Mo2Cx and Mo4Cx Molybdenum Carbide Nanoparticles and Their Anchoring Sites on ZSM-5 Zeolites J Gao, Y Zheng, GB Fitzgerald, J de Joannis, Y Tang, IE Wachs, ... The Journal of Physical Chemistry C 118 (9), 4670-4679, 2014 | 109 | 2014 |
| 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 |
| 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 |
| 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 | 105 | 1990 |
| 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 |
| Stability, bonding, and geometric structure of , , , and 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 | 84 | 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 initio calculations on the energy of activation and tunneling in the automerization of cyclobutadiene P 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 Laboratory在 pnnl.gov 的电子邮件经过验证
