Edward F C Byrd
Edward F C Byrd
Unknown affiliation
Verified email at mail.mil
Title
Cited by
Cited by
Year
Advances in methods and algorithms in a modern quantum chemistry program package
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006
25762006
Q‐Chem 2.0: a high‐performance ab initio electronic structure program package
J Kong, CA White, AI Krylov, D Sherrill, RD Adamson, TR Furlani, MS Lee, ...
Journal of Computational Chemistry 21 (16), 1532-1548, 2000
6462000
Improved prediction of heats of formation of energetic materials using quantum mechanical calculations
EFC Byrd, BM Rice
The Journal of Physical Chemistry A 110 (3), 1005-1013, 2006
4972006
Size-consistent wave functions for nondynamical correlation energy: The valence active space optimized orbital coupled-cluster doubles model
AI Krylov, CD Sherrill, EFC Byrd, M Head-Gordon
The Journal of chemical physics 109 (24), 10669-10678, 1998
2531998
Energies and analytic gradients for a coupled-cluster doubles model using variational Brueckner orbitals: Application to symmetry breaking in
CD Sherrill, AI Krylov, EFC Byrd, M Head-Gordon
The Journal of chemical physics 109 (11), 4171-4181, 1998
2351998
Ab Initio Study of Compressed 1, 3, 5, 7-Tetranitro-1, 3, 5, 7-tetraazacyclooctane (HMX), Cyclotrimethylenetrinitramine (RDX), 2, 4, 6, 8, 10, 12-Hexanitrohexaazaisowurzitane …
EFC Byrd, BM Rice
The Journal of Physical Chemistry C 111 (6), 2787-2796, 2007
1722007
Accurate predictions of crystal densities using quantum mechanical molecular volumes
BM Rice, JJ Hare, EFC Byrd
The Journal of Physical Chemistry A 111 (42), 10874-10879, 2007
1692007
The theoretical prediction of molecular radical species: a systematic study of equilibrium geometries and harmonic vibrational frequencies
EFC Byrd, CD Sherrill, M Head-Gordon
The Journal of Physical Chemistry A 105 (42), 9736-9747, 2001
1542001
An ab initio study of solid nitromethane, HMX, RDX, and CL20: Successes and failures of DFT
EFC Byrd, GE Scuseria, CF Chabalowski
The Journal of Physical Chemistry B 108 (35), 13100-13106, 2004
1502004
A perturbative correction to the quadratic coupled-cluster doubles method for higher excitations
SR Gwaltney, EFC Byrd, T Van Voorhis, M Head-Gordon
Chemical physics letters 353 (5-6), 359-367, 2002
912002
Evaluation of electrostatic descriptors for predicting crystalline density
BM Rice, EFC Byrd
Journal of computational chemistry 34 (25), 2146-2151, 2013
882013
Computational aspects of nitrogen-rich HEDMs
BM Rice, EFC Byrd, WD Mattson
High Energy Density Materials, 153-194, 2007
85*2007
A comparison of methods to predict solid phase heats of formation of molecular energetic salts
EFC Byrd, BM Rice
The Journal of Physical Chemistry A 113 (1), 345-352, 2009
602009
The use of locally dense basis sets in correlated NMR chemical shielding calculations
DB Chesnut, EFC Byrd
Chemical physics 213 (1-3), 153-158, 1996
591996
Harmonic vibrational frequencies: approximate global scaling factors for TPSS, M06, and M11 functional families using several common basis sets
DO Kashinski, GM Chase, RG Nelson, OE Di Nallo, AN Scales, ...
The Journal of Physical Chemistry A 121 (11), 2265-2273, 2017
532017
Development of quantitative structure–property relationships for predictive modeling and design of energetic materials
JA Morrill, EFC Byrd
Journal of Molecular Graphics and Modelling 27 (3), 349-355, 2008
392008
Theoretical chemical characterization of energetic materials
BM Rice, EFC Byrd
Journal of materials research 21 (10), 2444-2452, 2006
372006
Assessment of dispersion corrected atom centered pseudopotentials: Application to energetic molecular crystals
R Balu, EFC Byrd, BM Rice
The Journal of Physical Chemistry B 115 (5), 803-810, 2011
362011
An investigation of KS-DFT electron densities used in atoms-in-molecules studies of energetic molecules
AD Yau, EFC Byrd, BM Rice
The Journal of Physical Chemistry A 113 (21), 6166-6171, 2009
352009
Parameterizing complex reactive force fields using multiple objective evolutionary strategies (MOES): Part 2: Transferability of ReaxFF models to C–H–N–O energetic materials
BM Rice, JP Larentzos, EFC Byrd, NS Weingarten
Journal of chemical theory and computation 11 (2), 392-405, 2015
342015
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