M. Valiev

发表

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

Coupled‐Cluster Calculations for Large Molecular and Extended Systems

J. Hammond, K. Kowalski, N. Govind, 2011 .

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.

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

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

The role of the putative catalytic base in the phosphoryl transfer reaction in a protein kinase: first-principles calculations.

M. Valiev, J. Adams, J. Weare, 2003, Journal of the American Chemical Society.

Calculations of the electronic structure of 3d transition metal dimers with projector augmented plane wave method

E. Bylaska, M. Valiev, J. Weare, 2003 .

How Anion Chaotrope Changes the Local Structure of Water: Insights from Photoelectron Spectroscopy and Theoretical Modeling of SCN(-) Water Clusters.

M. Valiev, S. Deng, Xue‐Bin Wang, 2016, The journal of physical chemistry. B.

NWChem: Past, present, and future.

T. Straatsma, V. Tipparaju, J. Nieplocha, 2020, The Journal of chemical physics.

Renormalized site density functional theory for models of ion hydration.

M. Valiev, G. Chuev, M. V. Fedotova, 2021, The Journal of chemical physics.

Renormalized site density functional theory

M. Valiev, G. Chuev, M. V. Fedotova, 2020, 2011.11291.

Integral Equation Theory of Molecular Solvation Coupled with Quantum Mechanical/Molecular Mechanics Method in NWChem Package.

M. Valiev, G. Chuev, M. V. Fedotova, 2012, Journal of chemical theory and computation.

Site density models of inhomogeneous classical molecular liquids

M. Valiev, G. Chuev, 2018, Journal of Statistical Mechanics: Theory and Experiment.

Chemical bond effects in classical site density functional theory of inhomogeneous molecular liquids.

M. Valiev, G. Chuev, M. V. Fedotova, 2020, The Journal of chemical physics.

Deprotonated Dicarboxylic Acid Homodimers: Hydrogen Bonds and Atmospheric Implications.

M. Valiev, Xue‐Bin Wang, Gao‐Lei Hou, 2016, The journal of physical chemistry. A.

One-pot integrated biofuel production using low-cost biocompatible protic ionic liquids

R. Parthasarathi, B. Simmons, M. Valiev, 2017 .

Investigation on the reaction mechanism of ribonuclease enzymes

M. Valiev, J. Weare, Brigitta Elsässer, 2009 .

CDFTPY: A python package for performing classical density functional theory calculations for molecular liquids

M. Valiev, G. Chuev, M. V. Fedotova, 2022, Comput. Phys. Commun..

From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.

Jonathan M Waldrop, Edward F. Valeev, Jeffery S. Boschen, 2021, Chemical reviews.

A QM/MM approach to interpreting 67Zn solid-state NMR data in zinc proteins.

A. Lipton, M. Valiev, W. D. de Jong, 2008, Journal of the American Chemical Society.

CH2Cl2 + OH- reaction in aqueous solution: a combined quantum mechanical and molecular mechanics study.

B. C. Garrett, M. Valiev, Dunyou Wang, 2011, The journal of physical chemistry. A.

Chapter 6 - Generalized Kohn–Sham Density Functional Theory via Effective Action Formalism

M. Valiev, G. Fernando, 1997, cond-mat/9702247.

On the electronically excited states of uracil.

K. Kowalski, M. Valiev, P. Fan, 2008, Journal of Physical Chemistry A.

Quantum mechanical calculations related to ionization and charge transfer in DNA

M. Valiev, J. Weare, E. Cauët, 2012 .

Photoelectron Spectroscopy and Theoretical Study on Monosolvated Cyanate Analogue Clusters ECX-·Sol (ECX- = NCSe-, AsCSe-, and AsCS-; Sol = H2O, CH3CN).

W. Cao, M. Valiev, Xue‐Bin Wang, 2021, 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 .

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

Tjerk P. Straatsma, Eric J. Bylaska, Jarek Nieplocha, 2010, Comput. Phys. Commun..

Communication: solute anisotropy effects in hydrated anion and neutral clusters.

M. Valiev, Xue‐Bin Wang, Gao‐Lei Hou, 2013, The Journal of chemical physics.

Examining the amine functionalization in dicarboxylates: photoelectron spectroscopy and theoretical studies of aspartate and glutamate.

M. Valiev, S. Deng, Xue‐Bin Wang, 2014, The journal of physical chemistry. A.

Sulfuric acid and aromatic carboxylate clusters H2SO4·ArCOO−: Structures, properties, and their relevance to the initial aerosol nucleation

M. Valiev, Xue‐Bin Wang, Gao‐Lei Hou, 2019, International Journal of Mass Spectrometry.

Negative ion photoelectron spectra of ISO3-, IS2O3-, and IS2O4- intermediates formed in interfacial reactions of ozone and iodide/sulfite aqueous microdroplets.

M. Valiev, Xue‐Bin Wang, Gao‐Lei Hou, 2016, The Journal of chemical physics.

Cryogenic "Iodide-Tagging" Photoelectron Spectroscopy: A Sensitive Probe for Specific Binding Sites of Amino Acids.

W. Cao, M. Valiev, Xue‐Bin Wang, 2020, The journal of physical chemistry letters.

Supplementary Material (ESI) for PCCP This journal is © the Owner Societies 2011 The Energetics of Covalent and Non-covalent Binding in Complexes Containing Phosphate and Cationic Amino Groups

R. Littlefield, V. Tipparaju, J. Nieplocha, 2011 .

Photoelectron spectroscopy of solvated dicarboxylate and alkali metal ion clusters, M+[O2C(CH2)2CO2]2- [H2O]n (M = Na, K; n = 1-6).

M. Valiev, S. Deng, Xue‐Bin Wang, 2018, Physical chemistry chemical physics : PCCP.

Probing the early stages of solvation of cis-pinate dianions by water, acetonitrile, and methanol: a photoelectron spectroscopy and theoretical study.

M. Valiev, Xue‐Bin Wang, Gao‐Lei Hou, 2016, Physical chemistry chemical physics : PCCP.

Molecular computational investigation of electron-transfer kinetics across cytochrome - Iron oxide interfaces

S. Kerisit, M. Valiev, M. Dupuis, 2007 .

Structure and dynamics of the hydration shells of the Al3+ ion.

E. Bylaska, M. Valiev, J. Rustad, 2007, The Journal of chemical physics.

NWChem: Past, present, and future.

Jeffery S. Boschen, Nicholas P. Bauman, T. Straatsma, 2020, The Journal of chemical physics.

Vertical ionization potentials of nucleobases in a fully solvated DNA environment.

M. Valiev, J. Weare, E. Cauët, 2010, The journal of physical chemistry. B.

Water assisted reaction mechanism of OH− with CCl4 in aqueous solution – Hybrid quantum mechanical and molecular mechanics investigation

M. Valiev, Dunyou Wang, H. Yin, 2013 .

Hybrid quantum mechanical and molecular mechanics study of the S(N)2 Reaction of CCl4 + OH- in aqueous solution: the potential of mean force, reaction energetics, and rate constants.

M. Valiev, Dunyou Wang, H. Yin, 2012, The journal of physical chemistry. A.

Hybrid quantum mechanical/molecular mechanics study of the S(N)2 reaction of CH3Cl+OH- in water.

M. Valiev, Dunyou Wang, H. Yin, 2011, The journal of physical chemistry. A.

Properties of Gaseous Deprotonated L-Cysteine S-Sulfate Anion [cysS-SO3]−: Intramolecular H-Bond Network, Electron Affinity, Chemically Active Site, and Vibrational Fingerprints

M. Valiev, Xue‐Bin Wang, Z. Cui, 2023, International journal of molecular sciences.

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.

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

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

Decomposition of amino diazeniumdiolates (NONOates): molecular mechanisms.

M. Valiev, S. Lymar, Nizamuddin Shaikh, 2014, Journal of inorganic biochemistry.

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.

Density-functional theory of one-electron propagators

M. Valiev, M. Valiev, Gayanath W. Fernando, 1997 .

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

Marat Valiev, Michel Dupuis, Hideo Sekino, 2005 .

Excitons in Potassium Bromide: A Study using Embedded Time-dependent Density Functional Theory and Equation-of-Motion Coupled Cluster Methods

K. Kowalski, W. Hess, N. Govind, 2009 .

NWChem: scalable parallel computational chemistry

H.J.J. van Dam, W.A. de Jong, E. Bylaska, 2011 .

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.

Distonic radical anion species in cysteine oxidation processes.

M. Valiev, Xue‐Bin Wang, Gao‐Lei Hou, 2020, Physical chemistry chemical physics : PCCP.

Site Density Functional Theory and Structural Bioinformatics Analysis of the SARS-CoV Spike Protein and hACE2 Complex

K. Tsuda, M. Valiev, Adnan Sljoka, 2022, Molecules.

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 .

Advances in Scalable Computational Chemistry: NWChem

N. Govind, K. Kowalski, T. P. Straatsma, 2011 .

Structure of Low-Lying Excited States of Guanine in DNA and Solution: Combined Molecular Mechanics and High-Level Coupled Cluster Studies

K. Kowalski, M. Valiev, 2007 .

Multiscale dynamical framework for high-level calculations of finite temperature ground and excited state properties

K. Kowalski, M. Valiev, 2006 .

Study of ion specific interactions of alkali cations with dicarboxylate dianions.

M. Valiev, Xue‐Bin Wang, G. Murdachaew, 2012, The journal of physical chemistry. A.

Simulating Ru L3-edge X-ray absorption spectroscopy with time-dependent density functional theory: model complexes and electron localization in mixed-valence metal dimers.

Caitlin C. Bannan, N. Govind, M. Valiev, 2013, The journal of physical chemistry. A.

Charge and electric field fluctuations in aqueous NaCl electrolytes.

M. Valiev, Bernhard Sellner, S. Kathmann, 2013, The journal of physical chemistry. B.

Formation of (HCOO-)(H2SO4) Anion Clusters: Violation of Gas-Phase Acidity Predictions.

M. Valiev, Xue‐Bin Wang, Gao‐Lei Hou, 2017, Journal of the American Chemical Society.

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.

Structures and energetics of hydrated deprotonated cis-pinonic acid anion clusters and their atmospheric relevance.

M. Valiev, Xue‐Bin Wang, Jun Zhang, 2017, Physical chemistry chemical physics : PCCP.

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.

Interactions of Cl- and OH radical in aqueous solution.

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

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.

NWChem: Recent and Ongoing Developments.

Nicholas P. Bauman, J. Hammond, B. Peng, 2023, Journal of chemical theory and computation.

Combined quantum‐mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution

Andreas W. Götz, Ross C. Walker, Marat Valiev, 2017, J. Comput. Chem..

The Projector-Augmented Plane Wave Method Applied to Molecular Bonding

M. Valiev, M. Valiev, J. Weare, 1999 .

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.

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.

Network Architecture

Eric J. Bohm, María Engracia Gómez Requena, Joseph C. Fogarty, 2011, Encyclopedia of Parallel Computing.