Edward F C Byrd
Edward F C Byrd
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Zitiert von
Zitiert von
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
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
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
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
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
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
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
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
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
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
Evaluation of electrostatic descriptors for predicting crystalline density
BM Rice, EFC Byrd
Journal of computational chemistry 34 (25), 2146-2151, 2013
Impact of stereo-and regiochemistry on energetic materials
LM Barton, JT Edwards, EC Johnson, EJ Bukowski, RC Sausa, EFC Byrd, ...
Journal of the American Chemical Society 141 (32), 12531-12535, 2019
Bis (1, 2, 4-oxadiazole) bis (methylene) dinitrate: a high-energy melt-castable explosive and energetic propellant plasticizing ingredient
EC Johnson, JJ Sabatini, DE Chavez, RC Sausa, EFC Byrd, LA Wingard, ...
Organic Process Research & Development 22 (6), 736-740, 2018
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
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
Advances in methods and algorithms in a modern quantum chemistry program package
JM Herbert, C Yeh Lin, T Van Voorhis, S Hung Chien, A Sodt, RP Steele, ...
Phys. Chem. Chem. Phys 8, 3172, 2006
Computational aspects of nitrogen-rich HEDMs
BM Rice, EFC Byrd, WD Mattson
High Energy Density Materials, 153-194, 2007
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
Tetrazole Azasydnone (C2N7O2H) And Its Salts: High‐Performing Zwitterionic Energetic Materials Containing A Unique Explosophore
ML Gettings, MT Thoenen, EFC Byrd, JJ Sabatini, M Zeller, DG Piercey
Chemistry–A European Journal 26 (64), 14530-14535, 2020
Shock Hugoniot calculations of polymers using quantum mechanics and molecular dynamics
TL Chantawansri, TW Sirk, EFC Byrd, JW Andzelm, BM Rice
The Journal of chemical physics 137 (20), 2012
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