Advances in molecular quantum chemistry contained in the Q-Chem 4 program package Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Molecular Physics 113 (2), 184-215, 2015 | 3098 | 2015 |
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package E Epifanovsky, ATB Gilbert, X Feng, J Lee, Y Mao, N Mardirossian, ... The Journal of chemical physics 155 (8), 2021 | 689 | 2021 |
Beyond energies: Geometries of nonbonded molecular complexes as metrics for assessing electronic structure approaches J Witte, M Goldey, JB Neaton, M Head-Gordon Journal of chemical theory and computation 11 (4), 1481-1492, 2015 | 116 | 2015 |
Restricted active space spin-flip configuration interaction: Theory and examples for multiple spin flips with odd numbers of electrons PM Zimmerman, F Bell, M Goldey, AT Bell, M Head-Gordon The Journal of chemical physics 137 (16), 2012 | 82 | 2012 |
Restricted active space spin-flip (RAS-SF) with arbitrary number of spin-flips F Bell, PM Zimmerman, D Casanova, M Goldey, M Head-Gordon Physical Chemistry Chemical Physics 15 (1), 358-366, 2013 | 75 | 2013 |
Attenuated Second-Order Møller-Plesset Perturbation Theory: Performance within the aug-cc-pVTZ Basis M Goldey, A Dutoi, M Head-Gordon Physical Chemistry Chemical Physics 15, 15869-15875, 2013 | 63 | 2013 |
A Quasidegenerate Second-Order Perturbation Theory Approximation to RAS-nSF for Excited States and Strong Correlations NJ Mayhall, M Goldey, M Head-Gordon Journal of chemical theory and computation 10 (2), 589-599, 2014 | 52 | 2014 |
Defect states and charge transport in quantum dot solids NP Brawand, MB Goldey, M Vörös, G Galli Chemistry of Materials 29 (3), 2366, 2017 | 45 | 2017 |
Attenuating Away the Errors in Inter- and Intramolecular Interactions from Second Order Møller-Plesset Calculations in the Small Aug-cc-pVDZ Basis Set M Goldey, M Head-Gordon The Journal of Physical Chemistry Letters 3, 3592-3598, 2012 | 45 | 2012 |
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 Rhee Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, ... Chem. Commun 54, 6883-6886, 2018 | 42 | 2018 |
Charge Transport in Nanostructured Materials: Implementation and Verification of Constrained Density Functional Theory MB Goldey, NB Brawand, M Vörös, G Galli Journal of Chemical Theory and Computation, DOI 10.1021/acs.jctc.7b00088, 2017 | 42 | 2017 |
Attenuated MP2 with a long-range dispersion correction for treating non-bonded interactions MB Goldey, B Belzunces, M Head-Gordon Journal of Chemical Theory and Computation 11 (9), 4159-4168, 2015 | 27 | 2015 |
Intra-molecular charge transfer and electron delocalization in non-fullerene organic solar cells Q Wu, D Zhao, MB Goldey, AS Filatov, V Sharapov, YJ Colón, Z Cai, ... ACS applied materials & interfaces 10 (12), 10043-10052, 2018 | 26 | 2018 |
Planarity and multiple components promote organic photovoltaic efficiency by improving electronic transport MB Goldey, D Reid, J de Pablo, G Galli Physical Chemistry Chemical Physics 18, 31388, 2016 | 21 | 2016 |
Separate Electronic Attenuation Allowing a Spin-Component Scaled Second Order Møller-Plesset Theory to Be Effective for Both Thermochemistry and Non-Covalent Interactions M Goldey, M Head-Gordon The Journal of Physical Chemistry B 118 (24), 6519-6525, 2014 | 18 | 2014 |
Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Møller–Plesset Perturbation Theory with Coupled Kohn–Sham Dispersion Y Huang, M Goldey, M Head-Gordon, G Beran J. Chem. Theory Comput. 10 (5), 2054-2063, 2014 | 17 | 2014 |
Shared memory multiprocessing implementation of resolution-of-the-identity second-order Møller–Plesset perturbation theory with attenuated and unattenuated results for … M Goldey, RA DiStasio Jr, Y Shao, M Head-Gordon Molecular Physics 112 (5-6), 836-843, 2013 | 14 | 2013 |
Convergence of attenuated second order Møller-Plesset perturbation theory towards the complete basis set limit MB Goldey, M Head-Gordon Chemical Physics Letters 608 (2014), 249-254, 2014 | 7 | 2014 |
Tb3+ and Eu3+ luminescence in imidazolium ionic liquids T Hopkins, M Goldey Journal of alloys and compounds 488 (2), 615-618, 2009 | 3 | 2009 |
Design principles for organic photovoltaic materials from ab initio simulations M Goldey, D Reid, J De Pablo, G Galli ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY 253, 2017 | | 2017 |