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 | 2999 | 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 | 685 | 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 | 650 | 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 | 280 | 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 | 272 | 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 | 240 | 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 | 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 | 177 | 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 |
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 | 169 | 2017 |
Evaluation of electrostatic descriptors for predicting crystalline density BM Rice, EFC Byrd Journal of computational chemistry 34 (25), 2146-2151, 2013 | 144 | 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 | 97 | 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 | 95 | 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 | 94 | 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 | 86 | 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 | 82 | 2006 |
Computational aspects of nitrogen-rich HEDMs BM Rice, EFC Byrd, WD Mattson High Energy Density Materials, 153-194, 2007 | 81* | 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 | 72 | 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 | 58 | 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 | 53 | 2012 |