Seguir
T. Daniel Crawford
T. Daniel Crawford
Professor of Chemistry, Virginia Tech
Dirección de correo verificada de vt.edu - Página principal
Título
Citado por
Citado por
Año
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability
RM Parrish, LA Burns, DGA Smith, AC Simmonett, AE DePrince III, ...
Journal of chemical theory and computation 13 (7), 3185-3197, 2017
11582017
Psi4: an open‐source ab initio electronic structure program
JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ...
Wiley Interdisciplinary Reviews: Computational Molecular Science 2 (4), 556-565, 2012
11072012
An introduction to coupled cluster theory for computational chemists
TD Crawford, HF Schaefer III
Reviews in computational chemistry 14, 33-136, 2007
10192007
PSI4 1.4: Open-source software for high-throughput quantum chemistry
DGA Smith, LA Burns, AC Simmonett, RM Parrish, MC Schieber, ...
The Journal of chemical physics 152 (18), 2020
5812020
Ab initio calculation of molecular chiroptical properties
TD Crawford
Theoretical Chemistry Accounts 115 (4), 227-245, 2006
4132006
PSI3: An open‐source Ab Initio electronic structure package
TD Crawford, CD Sherrill, EF Valeev, JT Fermann, RA King, ML Leininger, ...
Journal of computational chemistry 28 (9), 1610-1616, 2007
3132007
The Current State of Ab Initio Calculations of Optical Rotation and Electronic Circular Dichroism Spectra
TD Crawford, MC Tam, ML Abrams
The Journal of Physical Chemistry A 111 (48), 12057-12068, 2007
2832007
The balance between theoretical method and basis set quality: A systematic study of equilibrium geometries, dipole moments, harmonic vibrational frequencies, and infrared …
JR Thomas, BJ DeLeeuw, G Vacek, TD Crawford, Y Yamaguchi, ...
The Journal of chemical physics 99 (1), 403-416, 1993
2511993
Sources of error in electronic structure calculations on small chemical systems
D Feller, KA Peterson, TD Crawford
The Journal of chemical physics 124 (5), 2006
2282006
Wiley Interdiscip
JM Turney, AC Simmonett, RM Parrish, EG Hohenstein, FA Evangelista, ...
Rev.: Comput. Mol. Sci 2 (556), 10.1002, 2012
2072012
Problematic p-benzyne: Orbital instabilities, biradical character, and broken symmetry
TD Crawford, E Kraka, JF Stanton, D Cremer
The Journal of Chemical Physics 114 (24), 10638-10650, 2001
1932001
M2@C79N (M = Y, Tb): Isolation and Characterization of Stable Endohedral Metallofullerenes Exhibiting M−M Bonding Interactions inside Aza[80]fullerene Cages
T Zuo, L Xu, CM Beavers, MM Olmstead, W Fu, TD Crawford, AL Balch, ...
Journal of the American Chemical Society 130 (39), 12992-12997, 2008
1812008
Reviews in Computational Chemistry
TD Crawford, HF Schaefer, KB Lipkowitz, DB Boyd
Wiley 14, 33-136, 2000
1782000
Investigation of an asymmetric triple‐excitation correction for coupled‐cluster energies
TD Crawford, JF Stanton
International journal of quantum chemistry 70 (4‐5), 601-611, 1998
1761998
Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane
MC Tam, NJ Russ, TD Crawford
The Journal of chemical physics 121 (8), 3550-3557, 2004
1522004
Hartree–Fock orbital instability envelopes in highly correlated single-reference wave functions
TD Crawford, JF Stanton, WD Allen, HF Schaefer III
The Journal of chemical physics 107 (24), 10626-10632, 1997
1491997
The trans-HOCO radical: Quartic force fields, vibrational frequencies, and spectroscopic constants
RC Fortenberry, X Huang, JS Francisco, TD Crawford, TJ Lee
The Journal of chemical physics 135 (13), 2011
1402011
Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development
DGA Smith, LA Burns, DA Sirianni, DR Nascimento, A Kumar, AM James, ...
Journal of chemical theory and computation 14 (7), 3504-3511, 2018
1392018
Simple coupled-cluster singles and doubles method with perturbative inclusion of triples and explicitly correlated geminals: The CCSD (T) R12 model
EF Valeev, T Daniel Crawford
The Journal of chemical physics 128 (24), 2008
1352008
Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+
RC Fortenberry, X Huang, JS Francisco, TD Crawford, TJ Lee
The Journal of Chemical Physics 136 (23), 2012
1202012
El sistema no puede realizar la operación en estos momentos. Inténtalo de nuevo más tarde.
Artículos 1–20