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Mark A Watson
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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
29872015
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
13652014
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
4292000
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
206*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
1782016
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
1422017
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
1292016
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
1282007
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
1042003
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
1022009
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
922012
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
922008
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
802010
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
802008
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
672004
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
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
552010
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
522004
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
492009
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
402018
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