Todd J Martínez

发表

Performance of Coupled-Cluster Singles and Doubles on Modern Stream Processing Architectures.

Edward G Hohenstein, Yuanheng Wang, B Scott Fales, 2020, Journal of chemical theory and computation.

Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation.

Ivan S Ufimtsev, Todd J Martínez, Ivan S. Ufimtsev, 2008, Journal of chemical theory and computation.

Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models.

Fang Liu, Heather J Kulik, Todd J Martínez, 2015, Journal of chemical theory and computation.

Automated Code Engine for Graphical Processing Units: Application to the Effective Core Potential Integrals and Gradients.

Todd J Martínez, Lee-Ping Wang, Chenchen Song, 2016, Journal of chemical theory and computation.

Ab initio interactive molecular dynamics on graphical processing units (GPUs).

Todd J Martínez, Nathan Luehr, Alex G B Jin, 2015, Journal of chemical theory and computation.

Efficient Treatment of Large Active Spaces through Multi-GPU Parallel Implementation of Direct Configuration Interaction.

B Scott Fales, Todd J Martínez, B. S. Fales, 2020, Journal of chemical theory and computation.

"Balancing" the Block Davidson-Liu Algorithm.

Robert M Parrish, Edward G Hohenstein, Todd J Martínez, 2016, Journal of chemical theory and computation.

Reduced scaling formulation of CASPT2 analytical gradients using the supporting subspace method.

Todd J Martínez, Chenchen Song, Jeffrey B Neaton, 2021, The Journal of chemical physics.

Exact tensor hypercontraction: a universal technique for the resolution of matrix elements of local finite-range N-body potentials in many-body quantum problems.

Robert M Parrish, Edward G Hohenstein, C David Sherrill, 2013, Physical review letters.

Multicentered valence electron effective potentials: a solution to the link atom problem for ground and excited electronic states.

Todd J Martínez, Petr Slavícek, T. Martínez, 2006, The Journal of chemical physics.

Tensor hypercontraction density fitting. I. Quartic scaling second- and third-order Møller-Plesset perturbation theory.

Robert M Parrish, Edward G Hohenstein, Todd J Martínez, 2012, The Journal of chemical physics.

Discrete variable representation in electronic structure theory: quadrature grids for least-squares tensor hypercontraction.

Robert M Parrish, Edward G Hohenstein, C David Sherrill, 2013, The Journal of chemical physics.

A scheme to interpolate potential energy surfaces and derivative coupling vectors without performing a global diabatization.

Todd J Martínez, T. Martínez, Christian Evenhuis, 2011, The Journal of chemical physics.

Mechanically triggered heterolytic unzipping of a low-ceiling-temperature polymer

Heather J Kulik, Todd J Martínez, Joshua A. Kaitz, 2014, Nature Chemistry.

Optimizing conical intersections without derivative coupling vectors: application to multistate multireference second-order perturbation theory (MS-CASPT2).

Todd J Martínez, Benjamin G Levine, Benjamin G. Levine, 2008, The journal of physical chemistry. B.

Ab initio excited-state dynamics of the photoactive yellow protein chromophore.

Hans-Joachim Werner, Todd J Martínez, Benjamin G. Levine, 2003, Journal of the American Chemical Society.

Quartic scaling second-order approximate coupled cluster singles and doubles via tensor hypercontraction: THC-CC2.

Robert M Parrish, Edward G Hohenstein, Todd J Martínez, 2013, The Journal of chemical physics.

Using the GVB Ansatz to develop ensemble DFT method for describing multiple strongly correlated electron pairs.

Todd J Martínez, Michael Filatov, T. Martínez, 2016, Physical chemistry chemical physics : PCCP.

Multiple time step integrators in ab initio molecular dynamics.

Thomas E Markland, Todd J Martínez, Nathan Luehr, 2014, The Journal of chemical physics.

Efficient implementation of effective core potential integrals and gradients on graphical processing units.

Todd J Martínez, Torsten Sachse, Martin Presselt, 2015, The Journal of chemical physics.

Building a More Predictive Protein Force Field: A Systematic and Reproducible Route to AMBER-FB15.

Joseph Gomes, Vijay S Pande, Kyle A Beauchamp, 2017, The journal of physical chemistry. B.

Atomic orbital-based SOS-MP2 with tensor hypercontraction. I. GPU-based tensor construction and exploiting sparsity.

Todd J Martínez, Chenchen Song, T. Martínez, 2016, The Journal of chemical physics.

Meta-conjugation and excited-state coupling in phenylacetylene dendrimers.

Todd J Martínez, Alexis L. Thompson, T. Martínez, 2003, Journal of the American Chemical Society.

An Ab Initio Exciton Model Including Charge-Transfer Excited States.

Xin Li, Robert M Parrish, Fang Liu, 2017, Journal of chemical theory and computation.

Ab initio molecular dynamics and time-resolved photoelectron spectroscopy of electronically excited uracil and thymine.

Albert Stolow, A. L. Thompson, Todd J Martínez, 2007, The journal of physical chemistry. A.

Excited-state dynamics of cytosine reveal multiple intrinsic subpicosecond pathways.

Todd J Martínez, T. Martínez, Hanneli R Hudock, 2008, Chemphyschem : a European journal of chemical physics and physical chemistry.

Mechanism and dynamics of azobenzene photoisomerization.

Albert Stolow, Todd J Martínez, Michael Schmitt, 2003, Journal of the American Chemical Society.

Electronic Absorption Spectra from MM and ab initio QM/MM Molecular Dynamics: Environmental Effects on the Absorption Spectrum of Photoactive Yellow Protein.

Christine M Isborn, Todd J Martínez, Ross C Walker, 2012, Journal of chemical theory and computation.

Pseudospectral time-dependent density functional theory.

Richard A Friesner, Todd J Martínez, R. Friesner, 2008, The Journal of chemical physics.

Tensor hypercontraction. II. Least-squares renormalization.

Robert M Parrish, Edward G Hohenstein, C David Sherrill, 2012, The Journal of chemical physics.

Communication: Tensor hypercontraction. III. Least-squares tensor hypercontraction for the determination of correlated wavefunctions.

Robert M Parrish, Edward G Hohenstein, C David Sherrill, 2012, The Journal of chemical physics.