M. Watson

发表

Electronic structure calculations in arbitrary electrostatic environments.

Alán Aspuru-Guzik, Roberto Olivares-Amaya, Mark A Watson, 2012, The Journal of chemical physics.

Anion Stabilization in Electrostatic Environments

Xavier Andrade, Roberto Olivares-Amaya, Michael Stopa, 2011 .

An improved long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP).

K. Hirao, M. Watson, Jong-Won Song, 2007, The Journal of chemical physics.

The Dalton quantum chemistry program system

Luca Frediani, Thomas Kjærgaard, Trygve Helgaker, 2013, Wiley interdisciplinary reviews. Computational molecular science.

The calculation of indirect nuclear spin-spin coupling constants in large molecules.

T. Helgaker, M. Watson, P. Salek, 2004, Chemistry.

GPU Acceleration of Second‐Order Møller–Plesset Perturbation Theory with Resolution of Identity

A. Aspuru‐Guzik, Roberto Olivares-Amaya, M. Watson, 2016 .

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Alán Aspuru-Guzik, Michael W. Schmidt, Yan Zhao, 2014, Molecular Physics.

A Benchmark Quantum Monte Carlo Study of Molecular Crystal Polymorphism: A Challenging Case for Density-Functional Theory

T. Iitaka, A. Aspuru‐Guzik, K. Hongo, 2012 .

Failure of Conventional Density Functionals for the Prediction of Molecular Crystal Polymorphism: A Quantum Monte Carlo Study

T. Iitaka, Alán Aspuru-Guzik, K. Hongo, 2010, The Journal of Physical Chemistry Letters.

DALTON2015 { lsDalton Program Manual

J. Olsen, J. J. Eriksen, B. Jans, 2015 .

The Effect of Silyl and Phenyl Functional Group End Caps on the Nonlinear Optical Properties of Polyynes: A Long-Range Corrected Density Functional Theory Study

K. Hirao, H. Sekino, M. Watson, 2009 .

Automated Transition State Search and Its Application to Diverse Types of Organic Reactions.

R. Friesner, M. Halls, D. Philipp, 2017, Journal of chemical theory and computation.

Diffusion Monte Carlo Study of Para-Diiodobenzene Polymorphism Revisited.

T. Iitaka, Alán Aspuru-Guzik, K. Hongo, 2015, Journal of Chemical Theory and Computation.

Anion Stabilization in Electrostatic Environments how this access benefits you. Your story matters

X. Andrade, A. Aspuru‐Guzik, M. Watson, 2011 .

N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene).

Qiming Sun, Garnet Kin-Lic Chan, Mark A Watson, 2015, Journal of chemical theory and computation.

Corrected Density Functional Theory (LC-DFT),

M. Watson, 2007 .

Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups.

Mark A Watson, J. Greenwood, D. Philipp, 2016, Journal of chemical theory and computation.

Analytical calculation of nuclear magnetic resonance indirect spin–spin coupling constants at the generalized gradient approximation and hybrid levels of density-functional theory

Trygve Helgaker, Nicholas C. Handy, T. Helgaker, 2000 .

Density functional calculations, using Slater basis sets, with exact exchange

N. Handy, A. Cohen, M. Watson, 2003 .

Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units

Alán Aspuru-Guzik, Roberto Olivares-Amaya, Mark A Watson, 2010, Computing in Science & Engineering.

Construction of the Fock Matrix on a Grid-Based Molecular Orbital Basis Using GPGPUs.

Alán Aspuru-Guzik, Mark A Watson, Dage Sundholm, 2015, Journal of chemical theory and computation.

A linear-scaling spectral-element method for computing electrostatic potentials.

Kimihiko Hirao, Mark A Watson, K. Hirao, 2008, The Journal of chemical physics.

Nonlinear optical property calculations of polyynes with long-range corrected hybrid exchange-correlation functionals.

Kimihiko Hirao, Jong-Won Song, Hideo Sekino, 2008, The Journal of chemical physics.

Linear-scaling multipole-accelerated Gaussian and finite-element Coulomb method.

Kimihiko Hirao, Takahito Nakajima, Mark A Watson, 2008, The Journal of chemical physics.

Excited States of Butadiene to Chemical Accuracy: Reconciling Theory and Experiment.

G. Chan, M. Watson, 2012, Journal of chemical theory and computation.

Pattern-free generation and quantum mechanical scoring of ring-chain tautomers

Daniel S. Levine, Haoyu S. Yu, Leif D Jacobson, 2020, Journal of Computer-Aided Molecular Design.

An improved long-range corrected hybrid functional with vanishing Hartree-Fock exchange at zero interelectronic distance (LC2gau-BOP).

K. Hirao, M. Watson, Jong-Won Song, 2009, The Journal of chemical physics.

Quantum chemical prediction for complex organic molecules

Thomas Steinbrecher, Dean M. Philipp, Haoyu S. Yu, 2018 .

Core-excitation energy calculations with a long-range corrected hybrid exchange-correlation functional including a short-range Gaussian attenuation (LCgau-BOP).

K. Hirao, M. Watson, Jong-Won Song, 2008, The Journal of chemical physics.

Time-dependent density functional theory of open quantum systems in the linear-response regime.

A. Aspuru‐Guzik, M. Watson, D. G. Tempel, 2010, The Journal of chemical physics.

Linear-scaling formation of Kohn-Sham Hamiltonian: application to the calculation of excitation energies and polarizabilities of large molecular systems.

Paweł Sałek, Trygve Helgaker, Mark A Watson, 2004, The Journal of chemical physics.

Generation of Tautomers Using Micro-pKa's

Mark A Watson, Haoyu S Yu, Art D Bochevarov, 2019, J. Chem. Inf. Model..

Assessment of hybrid, meta-hybrid-GGA, and long-range corrected density functionals for the estimation of enthalpies of formation, barrier heights, and ionisation potentials of selected C1–C5 oxygenates

K. Hirao, J. Simmie, N. Koga, 2015 .

Density-functional generalized-gradient and hybrid calculations of electromagnetic properties using Slater basis sets.

T. Helgaker, N. Handy, A. Cohen, 2004, The Journal of chemical physics.

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Michael W. Schmidt, Shawn T. Brown, Igor Ying Zhang, 2014, Molecular Physics.

Diffusion Monte Carlo Study of Para-Diiodobenzene Polymorphism Revisited.

T. Iitaka, Alán Aspuru-Guzik, K. Hongo, 2015, Journal of chemical theory and computation.

Accelerating Correlated Quantum Chemistry Calculations Using Graphical Processing Units and a Mixed Precision Matrix Multiplication Library.

Alán Aspuru-Guzik, Y. Shao, M. Watson, 2010, Journal of chemical theory and computation.