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
3065 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
692 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
664 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
291 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
281 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
249 2007 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
199 2017 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
196 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
178 2001 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
168 2004 Evaluation of electrostatic descriptors for predicting crystalline density BM Rice, EFC Byrd
Journal of computational chemistry 34 (25), 2146-2151, 2013
148 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
113 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
101 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
95 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
84 2009 Computational Aspects of Nitrogen-Rich HEDMs BM Rice
High Energy Density Materials/Springer, 2007
84 * 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
73 1996 Tetrazole Azasydnone (C2 N7 O2 H) 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
60 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
54 2012 4, 4′, 5, 5′-Tetraamino-3, 3′-azo-bis-1, 2, 4-triazole and the electrosynthesis of high-performing insensitive energetic materials JR Yount, M Zeller, EFC Byrd, DG Piercey
Journal of Materials Chemistry A 8 (37), 19337-19347, 2020
52 2020 