Publications by authors named "Marat Valiev"

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PTM-Psi: A python package to facilitate the computational investigation of post-translational modification on protein structures and their impacts on dynamics and functions.
Daniel Mejia-Rodriguez, Hoshin Kim, Natalie Sadler, Xiaolu Li, Pavlo Bohutskyi, Marat Valiev

Protein Sci· December 2023

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NWChem: Recent and Ongoing Developments.
Daniel Mejia-Rodriguez, Edoardo Aprà, Jochen Autschbach, Nicholas P Bauman, Eric J Bylaska, Marat Valiev

J Chem Theory Comput· October 2023

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Properties of Gaseous Deprotonated L-Cysteine S-Sulfate Anion [cysS-SO]: Intramolecular H-Bond Network, Electron Affinity, Chemically Active Site, and Vibrational Fingerprints.
Qiaolin Wang, Zhengbo Qin, Gao-Lei Hou, Zheng Yang, Marat Valiev

Int J Mol Sci· January 2023

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Molecular-based analysis of nanoparticle solvation: Classical density functional approach.
Gennady Chuev, Mohammadhasan Dinpajooh, Marat Valiev

J Chem Phys· November 2022

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Site Density Functional Theory and Structural Bioinformatics Analysis of the SARS-CoV Spike Protein and hACE2 Complex.
Nitesh Kumawat, Andrejs Tucs, Soumen Bera, Gennady N Chuev, Marat Valiev

Molecules· January 2022

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Renormalized site density functional theory for models of ion hydration.
Gennady N Chuev, Marina V Fedotova, Marat Valiev

J Chem Phys· August 2021

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Photoelectron Spectroscopy and Theoretical Study on Monosolvated Cyanate Analogue Clusters ECX·Sol (ECX = NCSe, AsCSe, and AsCS; Sol = HO, CHCN).
Qinqin Yuan, Wenjin Cao, Marat Valiev, Xue-Bin Wang

J Phys Chem A· May 2021

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From NWChem to NWChemEx: Evolving with the Computational Chemistry Landscape.
Karol Kowalski, Raymond Bair, Nicholas P Bauman, Jeffery S Boschen, Eric J Bylaska, Marat Valiev

Chem Rev· April 2021

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Distonic radical anion species in cysteine oxidation processes.
Zhengbo Qin, Gao-Lei Hou, Zheng Yang, Marat Valiev, Xue-Bin Wang

Phys Chem Chem Phys· August 2020

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Cryogenic "Iodide-Tagging" Photoelectron Spectroscopy: A Sensitive Probe for Specific Binding Sites of Amino Acids.
Hanhui Zhang, Wenjin Cao, Qinqin Yuan, Xiaoguo Zhou, Marat Valiev

J Phys Chem Lett· June 2020

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Chemical bond effects in classical site density functional theory of inhomogeneous molecular liquids.
Gennady N Chuev, Marina V Fedotova, Marat Valiev

J Chem Phys· January 2020

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Photoelectron spectroscopy of solvated dicarboxylate and alkali metal ion clusters, M[OC(CH)CO] [HO] (M = Na, K; n = 1-6).
Ren-Zhong Li, Shihu H M Deng, Gao-Lei Hou, Marat Valiev, Xue-Bin Wang

Phys Chem Chem Phys· November 2018

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Formation of (HCOO)(HSO) Anion Clusters: Violation of Gas-Phase Acidity Predictions.
Gao-Lei Hou, Xue-Bin Wang, Marat Valiev

J Am Chem Soc· August 2017

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Combined quantum-mechanical molecular mechanics calculations with NWChem and AMBER: Excited state properties of green fluorescent protein chromophore analogue in aqueous solution.
Teerapong Pirojsirikul, Andreas W Götz, John Weare, Ross C Walker, Karol Kowalski, Marat Valiev

J Comput Chem· July 2017

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Structures and energetics of hydrated deprotonated cis-pinonic acid anion clusters and their atmospheric relevance.
Gao-Lei Hou, Jun Zhang, Marat Valiev, Xue-Bin Wang

Phys Chem Chem Phys· April 2017

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Negative ion photoelectron spectra of ISO, ISO, and ISO intermediates formed in interfacial reactions of ozone and iodide/sulfite aqueous microdroplets.
Zhengbo Qin, Gao-Lei Hou, Zheng Yang, Marat Valiev, Xue-Bin Wang

J Chem Phys· December 2016

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Deprotonated Dicarboxylic Acid Homodimers: Hydrogen Bonds and Atmospheric Implications.
Gao-Lei Hou, Marat Valiev, Xue-Bin Wang

J Phys Chem A· April 2016

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How Anion Chaotrope Changes the Local Structure of Water: Insights from Photoelectron Spectroscopy and Theoretical Modeling of SCN(-) Water Clusters.
Marat Valiev, Shihu H M Deng, Xue-Bin Wang

J Phys Chem B· March 2016

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Probing the early stages of solvation of cis-pinate dianions by water, acetonitrile, and methanol: a photoelectron spectroscopy and theoretical study.
Gao-Lei Hou, Xiang-Tao Kong, Marat Valiev, Ling Jiang, Xue-Bin Wang

Phys Chem Chem Phys· February 2016

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Probing microhydration effect on the electronic structure of the GFP chromophore anion: Photoelectron spectroscopy and theoretical investigations.
Kiran Bhaskaran-Nair, Marat Valiev, S H M Deng, William A Shelton, Karol Kowalski

J Chem Phys· December 2015

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Decomposition of amino diazeniumdiolates (NONOates): molecular mechanisms.
Nizamuddin Shaikh, Marat Valiev, Sergei V Lymar

J Inorg Biochem· December 2014

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Examining the amine functionalization in dicarboxylates: photoelectron spectroscopy and theoretical studies of aspartate and glutamate.
Shihu H M Deng, Gao-Lei Hou, Xiang-Yu Kong, Marat Valiev, Xue-Bin Wang

J Phys Chem A· July 2014

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Charge and electric field fluctuations in aqueous NaCl electrolytes.
Bernhard Sellner, Marat Valiev, Shawn M Kathmann

J Phys Chem B· September 2013

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Simulating Ru L3-edge X-ray absorption spectroscopy with time-dependent density functional theory: model complexes and electron localization in mixed-valence metal dimers.
Benjamin E Van Kuiken, Marat Valiev, Stephanie L Daifuku, Caitlin Bannan, Matthew L Strader

J Phys Chem A· May 2013

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Communication: solute anisotropy effects in hydrated anion and neutral clusters.
Hui Wen, Gao-Lei Hou, Shawn M Kathmann, Marat Valiev, Xue-Bin Wang

J Chem Phys· January 2013

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