| 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 | 3073 | 2015 |
| The D alton quantum chemistry program system K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... Wiley Interdisciplinary Reviews: Computational Molecular Science 4 (3), 269-284, 2014 | 1418 | 2014 |
| Analytical calculation of nuclear magnetic resonance indirect spin–spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory T Helgaker, M Watson, NC Handy The Journal of Chemical Physics 113 (21), 9402-9409, 2000 | 440 | 2000 |
| Wiley Interdiscip K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... Rev.: Comput. Mol. Sci 4 (3), 269-284, 2014 | 211* | 2014 |
| N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer … S Guo, MA Watson, W Hu, Q Sun, GKL Chan Journal of chemical theory and computation 12 (4), 1583-1591, 2016 | 182 | 2016 |
| Automated transition state search and its application to diverse types of organic reactions LD Jacobson, AD Bochevarov, MA Watson, TF Hughes, D Rinaldo, ... Journal of chemical theory and computation 13 (11), 5780-5797, 2017 | 144 | 2017 |
| Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups AD Bochevarov, MA Watson, JR Greenwood, DM Philipp Journal of chemical theory and computation 12 (12), 6001-6019, 2016 | 142 | 2016 |
| An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP) JW Song, S Tokura, T Sato, MA Watson, K Hirao The Journal of chemical physics 127 (15), 154109, 2007 | 128 | 2007 |
| Density functional calculations, using Slater basis sets, with exact exchange MA Watson, NC Handy, AJ Cohen The Journal of chemical physics 119 (13), 6475-6481, 2003 | 104 | 2003 |
| Accelerating correlated quantum chemistry calculations using graphical processing units and a mixed precision matrix multiplication library R Olivares-Amaya, MA Watson, RG Edgar, L Vogt, Y Shao, ... Journal of chemical theory and computation 6 (1), 135-144, 2009 | 102 | 2009 |
| Excited states of butadiene to chemical accuracy: Reconciling theory and experiment MA Watson, GKL Chan Journal of chemical theory and computation 8 (11), 4013-4018, 2012 | 97 | 2012 |
| Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP) JW Song, MA Watson, A Nakata, K Hirao The Journal of chemical physics 129 (18), 184113, 2008 | 96 | 2008 |
| Nonlinear optical property calculations of polyynes with long-range corrected hybrid exchange-correlation functionals JW Song, MA Watson, H Sekino, K Hirao The Journal of chemical physics 129 (2), 024117, 2008 | 81 | 2008 |
| Failure of conventional density functionals for the prediction of molecular crystal polymorphism: a Quantum Monte Carlo Study K Hongo, MA Watson, RS Sánchez-Carrera, T Iitaka, A Aspuru-Guzik The Journal of Physical Chemistry Letters 1 (12), 1789-1794, 2010 | 80 | 2010 |
| Wiley Interdiscip. Rev.: Comput. Mol. Sci. 4, 269 (2014) K Aidas, C Angeli, KL Bak, V Bakken, R Bast, L Boman, O Christiansen, ... Google Scholar, 0 | 65 | |
| Linear-scaling formation of Kohn-Sham Hamiltonian: Application to the calculation of excitation energies and polarizabilities of large molecular systems MA Watson, P Sałek, P Macak, T Helgaker The Journal of chemical physics 121 (7), 2915-2931, 2004 | 63 | 2004 |
| Accelerating correlated quantum chemistry calculations using graphical processing units M Watson, R Olivares-Amaya, RG Edgar, A Aspuru-Guzik Computing in Science & Engineering 12 (4), 40-51, 2010 | 55 | 2010 |
| The calculation of indirect nuclear spin–spin coupling constants in large molecules MA Watson, P Sałek, P Macak, M Jaszuński, T Helgaker Chemistry–A European Journal 10 (18), 4627-4639, 2004 | 51 | 2004 |
| An improved long-range corrected hybrid functional with vanishing Hartree–Fock exchange at zero interelectronic distance (LC2gau-BOP) JW Song, MA Watson, K Hirao The Journal of chemical physics 131 (14), 144108, 2009 | 50 | 2009 |
| Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory HS Yu, MA Watson, AD Bochevarov Journal of chemical information and modeling 58 (2), 271-286, 2018 | 42 | 2018 |
