Timothy J. Lee
Timothy J. Lee
NASA Ames Research Center
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The HITRAN2020 molecular spectroscopic database
IE Gordon, LS Rothman, RJ Hargreaves, R Hashemi, EV Karlovets, ...
Journal of quantitative spectroscopy and radiative transfer, 107949, 2021
20272021
A diagnostic for determining the quality of single‐reference electron correlation methods
TJ Lee, PR Taylor
International Journal of Quantum Chemistry 36 (S23), 199-207, 1989
10591989
INT J QUANT CHEM QUANT CHEM SYMP
TJ Lee, PR Taylor
Int. J. Quant. Chem. Quant. Chem. Symp. 23, 199, 1989
9071989
A doubles correction to electronic excited states from configuration interaction in the space of single substitutions
M Head-Gordon, RJ Rico, M Oumi, TJ Lee
Chemical Physics Letters 219 (1-2), 21-29, 1994
7111994
Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: Theory and application
AC Scheiner, GE Scuseria, JE Rice, TJ Lee, HF Schaefer III
The Journal of chemical physics 87 (9), 5361-5373, 1987
4611987
Comparison of coupled‐cluster methods which include the effects of connected triple excitations
GE Scuseria, TJ Lee
The Journal of chemical physics 93 (8), 5851-5855, 1990
4011990
The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results
GE Scuseria, AC Scheiner, TJ Lee, JE Rice, HF Schaefer III
The Journal of chemical physics 86 (5), 2881-2890, 1987
3971987
The anharmonic force field of ethylene, C2H4, by means of accurate ab initio calculations
JML Martin, TJ Lee, PR Taylor, JP François
The Journal of chemical physics 103 (7), 2589-2602, 1995
3781995
Theoretical investigations of molecules composed only of fluorine, oxygen and nitrogen: determination of the equilibrium structures of FOOF,(NO) 2 and FNNF and the transition …
TJ Lee, JE Rice, GE Scuseria, HF Schaefer
Theoretica chimica acta 75 (2), 81-98, 1989
3431989
Systematic study of molecular anions within the self‐consistent‐field approximation: OH, CN, C2H, NH2, and CH3
TJ Lee, HF Schaefer III
The Journal of chemical physics 83 (4), 1784-1794, 1985
3401985
Comparison of the quadratic configuration interaction and coupled-cluster approaches to electron correlation including the effect of triple excitations
TJ Lee, AP Rendell, PR Taylor
Journal of Physical Chemistry 94 (14), 5463-5468, 1990
3381990
The analytic configuration interaction gradient method: Application to the cyclic and open isomers of the S3 molecule
JE Rice, RD Amos, NC Handy, TJ Lee, HF Schaefer III
The Journal of chemical physics 85 (2), 963-968, 1986
3201986
Formulation and implementation of a relativistic unrestricted coupled‐cluster method including noniterative connected triples
L Visscher, TJ Lee, KG Dyall
The Journal of chemical physics 105 (19), 8769-8776, 1996
2721996
An accurate ab initio quartic force field and vibrational frequencies for CH4 and isotopomers
TJ Lee, JML Martin, PR Taylor
The Journal of chemical physics 102 (1), 254-261, 1995
2381995
Time-dependent density functional study on the electronic excitation energies of polycyclic aromatic hydrocarbon radical cations of naphthalene, anthracene, pyrene, and perylene
S Hirata, TJ Lee, M Head-Gordon
The Journal of chemical physics 111 (19), 8904-8912, 1999
2361999
On the necessity of f basis functions for bending frequencies
ED Simandiras, JE Rice, TJ Lee, RD Amos, NC Handy
The Journal of chemical physics 88 (5), 3187-3195, 1988
2051988
Ab initio calculation of a global potential, vibrational energies, and wave functions for HCN/HNC, and a simulation of the ÖX̃ emission spectrum
JM Bowman, B Gazdy, JA Bentley, TJ Lee, CE Dateo
The Journal of chemical physics 99 (1), 308-323, 1993
2041993
Comparison of the T1 and D1 diagnostics for electronic structure theory: a new definition for the open-shell D1 diagnostic
TJ Lee
Chemical physics letters 372 (3-4), 362-367, 2003
1982003
Coupled‐cluster theory employing approximate integrals: An approach to avoid the input/output and storage bottlenecks
AP Rendell, TJ Lee
The Journal of chemical physics 101 (1), 400-408, 1994
1981994
Analytic gradients for coupled‐cluster energies that include noniterative connected triple excitations: Application to cis‐ and trans‐HONO
TJ Lee, AP Rendell
The Journal of chemical physics 94 (9), 6229-6236, 1991
1951991
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Статьи 1–20