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George Fitzgerald
George Fitzgerald
Universal Display Corporation
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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
13701993
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
11962003
Molecular gradients and hessians implemented in density functional theory
A Komornicki, G Fitzgerald
The Journal of chemical physics 98 (2), 1398-1421, 1993
2621993
Geometry optimization of solids using delocalized internal coordinates
J Andzelm, RD King-Smith, G Fitzgerald
Chemical physics letters 335 (3-4), 321-326, 2001
2102001
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
1661996
Chemical bonding in water clusters
C Lee, H Chen, G Fitzgerald
The Journal of chemical physics 102 (3), 1266-1269, 1995
1611995
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
1451991
Is fifth-order MBPT enough?
WD Laidig, G Fitzgerald, RJ Bartlett
Chemical physics letters 113 (2), 151-158, 1985
1261985
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
1091986
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
1072014
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
1071987
THEORETICAL-STUDY OF THE H+ O-3REVERSIBLEOH+ O-2REVERSIBLEO+ HO2 SYSTEM
M DUPUIS, G FITZGERALD, B HAMMOND, WA LESTER, HF SCHAEFER
JOURNAL OF CHEMICAL PHYSICS 84 (5), 2691-2697, 1986
105*1986
Theoretical study of the H+O3↔OH+O2↔O+HO2 system
M Dupuis, G Fitzgerald, B Hammond, WA Lester Jr, HF Schaefer III
The Journal of chemical physics 84 (5), 2691-2697, 1986
1051986
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
1041990
Stability, bonding, and geometric structure of , , , and
H Chen, M Feyereisen, XP Long, G Fitzgerald
Physical review letters 71 (11), 1732, 1993
991993
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
991993
Analytic MBPT (2) second derivatives
RJ Harrison, GB Fitzgerald, WD Laidig, RJ Barteltt
Chemical physics letters 124 (3), 291-294, 1986
921986
Intermolecular shielding contributions studied by modeling the C 13 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), 144503, 2009
832009
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
831994
Ab 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
831988
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