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
3082 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
690 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
675 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
303 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
283 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
250 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
211 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
176 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
171 2004 Evaluation of electrostatic descriptors for predicting crystalline density BM Rice, EFC Byrd
Journal of computational chemistry 34 (25), 2146-2151, 2013
150 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
120 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
96 2002 Computational aspects of nitrogen-rich HEDMs BM Rice, EFC Byrd, WD Mattson
High Energy Density Materials, 153-194, 2007
87 * 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
85 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
83 2006 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
77 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 Q-Chem, version 3.0 Y Shao, L Fusti-Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Q-Chem, Inc. Pittsburgh, PA, 2006
59 2006 