Marat Valiev

发表

Large scale first principles simulations for problems in earth and planetary science (ion hydration) and biochemistry (phosphoryl transfer signaling reactions)

Eric J. Bylaska, Marat Valiev, Stuart Bogatko, 2005 .

First-principles simulation of solvation structure and deprotonation reactions in very nonideal solutions.

Eric J. Bylaska, Marat Valiev, Stuart Bogatko, 2005 .

NAnoscale Molecular Dynamics (NAMD)

Holger Fröning, Robert Latham, Marat Valiev, 2011, Encyclopedia of Parallel Computing.

Parallel Implementation of the Projector Augmented Plane Wave Method for Charged Systems

Eric J. Bylaska, Marat Valiev, John H. Weare, 2002 .

World of code: enabling a research workflow for mining and analyzing the universe of open source VCS data pdf

Audris Mockus, Marat Valiev, Sadika Amreen, 2020, Empirical Software Engineering.

Excitation energies of zinc porphyrin in aqueous solution using long-range corrected time-dependent density functional theory.

Marat Valiev, Karol Kowalski, Niranjan Govind, 2009, The journal of physical chemistry. A.

Fast electron correlation methods for molecular clusters without basis set superposition errors.

Marat Valiev, So Hirata, Muneaki Kamiya, 2008, The Journal of chemical physics.

Interactions of Cl- and OH radical in aqueous solution.

Marat Valiev, B. C. Garrett, D. Tobias, 2009, The journal of physical chemistry. A.

Large-scale parallel calculations with combined coupled cluster and molecular mechanics formalism: Excitation energies of zinc–porphyrin in aqueous solution

Marat Valiev, Karol Kowalski, K. Kowalski, 2008 .

Combined quantum mechanical and molecular mechanics studies of the electron-transfer reactions involving carbon tetrachloride in solution.

Marat Valiev, Michel Dupuis, Paul G Tratnyek, 2008, The journal of physical chemistry. A.

Hybrid approach for free energy calculations with high-level methods: application to the SN2 reaction of CHCl3 and OH- in water.

Marat Valiev, Michel Dupuis, Karol Kowalski, 2007, The Journal of chemical physics.

Phosphorylation reaction in cAPK protein kinase-free energy quantum mechanical/molecular mechanics simulations.

Marat Valiev, Susan S. Taylor, M. Valiev, 2007, The journal of physical chemistry. B.

Asymptotic extrapolation scheme for large-scale calculations with hybrid coupled cluster and molecular dynamics simulations.

Marat Valiev, Karol Kowalski, 2006, The journal of physical chemistry. A.

Noniterative corrections to equation‐of‐motion coupled‐cluster excited state energies based on the reduced method of moments of coupled cluster equations

Marat Valiev, Karol Kowalski, K. Kowalski, 2008 .

Phosphorylation reaction in cAPK protein kinase-free energy quantum mechanical/molecular mechanics simulations.

Marat Valiev, John H. Weare, Joseph A. Adams, 2007 .

Fast electron correlation methods for molecular clusters in the ground and excited states

Marat Valiev, Michel Dupuis, Hideo Sekino, 2005 .

Hybrid coupled cluster and molecular dynamics approach: application to the excitation spectrum of cytosine in the native DNA environment.

Marat Valiev, Karol Kowalski, K. Kowalski, 2006, The Journal of chemical physics.

Extensive regularization of the coupled cluster methods based on the generating functional formalism: application to gas-phase benchmarks and to the SN2 reaction of CHCl3 and OH- in water.

Marat Valiev, Karol Kowalski, K. Kowalski, 2009, The Journal of chemical physics.

Large‐Scale Plane‐Wave‐Based Density Functional Theory: Formalism, Parallelization, and Applications

Eric J. Bylaska, Marat Valiev, Niranjan Govind, 2011 .

A dianionic phosphorane intermediate and transition states in an associative A(N)+D(N) mechanism for the ribonucleaseA hydrolysis reaction.

Marat Valiev, Brigitta Elsässer, M. Valiev, 2009, Journal of the American Chemical Society.

Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations.

Marat Valiev, Karol Kowalski, Kiran Bhaskaran-Nair, 2015, The Journal of chemical physics.

Electronic coupling between heme electron-transfer centers and its decay with distance depends strongly on relative orientation.

Marat Valiev, Michel Dupuis, Kevin M Rosso, 2006, The journal of physical chemistry. B.