Shubham Vyas

发表

Electronic structure and spectroscopic analysis of 1-ethyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide ion pair.

C. Dreyer, J. Porter, C. M. Maupin, 2014, The journal of physical chemistry. A.

Resurrection and Reactivation of Acetylcholinesterase and Butyrylcholinesterase.

Shubham Vyas, Andrew J Franjesevic, Sydney B Sillart, 2019, Chemistry.

Theory and Computation in the Study of Nitrenes and their Excited‐State Photoprecursors

Shubham Vyas, C. Hadad, A. Winter, 2013 .

Computational Methods for the Study of Carbenes and their Excited States

Shubham Vyas, H. Luk, C. Hadad, 2013 .

Electronic properties of 4-substituted naphthalimides.

Guifeng Li, Shubham Vyas, C. Hadad, 2009, The journal of physical chemistry. A.

Birch reductive alkylation of methyl m-(hydroxymethyl)benzoate derivatives and the behavior of o- and p-(hydroxymethyl)benzoates under reductive alkylation conditions.

D. Hart, Shubham Vyas, C. Hadad, 2013, The Journal of organic chemistry.

Role of Explicit Hydration in Predicting the Aqueous Standard Reduction Potential of Sulfate Radical Anion by DFT and Insight into the Influence of pH on the Reduction Potential.

Shubham Vyas, Daniel J. Van Hoomissen, A. E. Carre-Burritt, 2022, The journal of physical chemistry. A.

Mechanism of N(5)-ethyl-flavinium cation formation upon electrochemical oxidation of N(5)-ethyl-4a-hydroxyflavin pseudobase.

Samuel F. Manzer, Shubham Vyas, C. Hadad, 2010, The journal of physical chemistry. B.

Quantum-Mechanical Study of the Reaction Mechanism for 2π-2π Cycloaddition of Fluorinated Methylene Groups.

Andrew R. Motz, A. Herring, C. M. Maupin, 2017, The Journal of organic chemistry.

Toward organic photohydrides: excited-state behavior of 10-methyl-9-phenyl-9,10-dihydroacridine.

Rony S. Khnayzer, F. Castellano, A. Krylov, 2013, The journal of physical chemistry. B.

Computational protocol for predicting 19F NMR chemical shifts for PFAS and connection to PFAS structure

Shubham Vyas, Maleigh Mifkovic, Jessica Pauling, 2022, J. Comput. Chem..

Conformational distributions of helical perfluoroalkyl substances and impacts on stability

Shubham Vyas, Maleigh Mifkovic, Daniel J Van Hoomissen, 2022, Journal of computational chemistry.

Intermediate selectivity in the oxidation of phenols using plasmonic Au/ZnO photocatalysts.

H. Xin, Chixia Tian, Shubham Vyas, 2017, Nanoscale.

Reductive Defluorination of Branched Per- and Polyfluoroalkyl Substances with Cobalt Complex Catalysts

Xin Xiao, Shubham Vyas, C. Higgins, 2018 .

Phototriggered Desorption of Hydrogen, Ethylene, and Carbon Monoxide from a Cu(I)-Modified Covalent Organic Framework

Derek R. Vardon, Justin C. Johnson, T. Gennett, 2022, The journal of physical chemistry. C, Nanomaterials and interfaces.

Effects of Graphitic and Pyridinic Nitrogen Defects on Transition Metal Nucleation and Nanoparticle Formation on N-Doped Carbon Supports: Implications for Catalysis

Shubham Vyas, S. Pylypenko, Jayson Foster, 2022, ACS Applied Nano Materials.

Pinpointing the extent of electronic delocalization in the Re(I)-to-tetrazine charge-separated excited state using time-resolved infrared spectroscopy.

A. Flood, Guifeng Li, Shubham Vyas, 2009, Journal of the American Chemical Society.

High-temperature decomposition chemistry of trimethylsiloxane surfactants, a potential Fluorine-Free replacement for fire suppression.

M. Shukla, Shubham Vyas, Brian D. Etz, 2022, Chemosphere.

Ultra-short chain fluorocarboxylates exhibit wide ranging reactivity with hydrated electrons.

Shubham Vyas, T. Strathmann, Jiaoqin Liu, 2022, Chemosphere.

Ab initio quantum chemical investigation of intramolecular magnetic interaction in some diradical derivatives of imino nitroxide and nitronyl nitroxide.

Shubham Vyas, S. N. Datta, M. E. Ali, 2005, The journal of physical chemistry. A.

Intermolecular fluoroamination of allenes towards substituted vinyl fluorides.

Shubham Vyas, Anand Singh, V. Tiwari, 2020, Organic & biomolecular chemistry.

Bond elongation in the anion radical of coordinated tetrazine ligands: A crystallographic, spectroscopic and computational study of a reduced {Re(CO)3Cl} complex

A. Flood, Shubham Vyas, C. Hadad, 2011 .

Photoaffinity labeling via nitrenium ion chemistry: protonation of the nitrene derived from 4-amino-3-nitrophenyl azide to afford reactive nitrenium ion pairs.

Shubham Vyas, M. Panov, A. Tarnovsky, 2009, Journal of the American Chemical Society.

Method for the preparation of derivatives of heptiptycene: toward dual-cavity baskets.

J. Badjić, Ryan J. Yoder, Shubham Vyas, 2013, The Journal of organic chemistry.

Study of the S1 excited state of para-methoxy-3-phenyl-3-methyl diazirine by ultrafast time resolved UV-Vis and IR spectroscopies and theory.

M. Sliwa, Shubham Vyas, G. Burdziński, 2009, Journal of the American Chemical Society.

Electrode-assisted catalytic water oxidation by a flavin derivative.

Shubham Vyas, Shameema Oottikkal, Shubham Vyas, 2012, Nature chemistry.

Hydrogenation of aqueous nitrate and nitrite with ruthenium catalysts

Shubham Vyas, Xiangchen Huo, T. Strathmann, 2017 .

Chain‐growth polycondensation via the substituent effect: Investigation of the monomer structure on synthesis of poly(N‐octyl‐benzamide)

Shubham Vyas, Brian D. Etz, Caleb J. Reese, 2020 .

A charge-modified general amber force field for phospholipids: improved structural properties in the tensionless ensemble

C. M. Maupin, Shubham Vyas, J. Slingsby, 2015 .

Investigating the Photochemistry of C7 and C8 Functionalized N(5)-Ethyl-Flavinium Cation: A Computational Study.

Shubham Vyas, Brian D. Etz, Julien Duclos, 2020, The journal of physical chemistry. A.

Time-resolved resonance Raman and computational investigation of the influence of 4-acetamido and 4-N-methylacetamido substituents on the chemistry of phenylnitrene.

Shubham Vyas, H. Luk, J. Xue, 2011, The journal of physical chemistry. A.

1,2-Fluorine Radical Rearrangements: Isomerization Events in Perfluorinated Radicals.

Shubham Vyas, Daniel J. Van Hoomissen, 2017, The journal of physical chemistry. A.

Butyrylcholinesterase and G116H, G116S, G117H, G117N, E197Q and G117H/E197Q mutants: a molecular dynamics study.

Shijing Xia, Shubham Vyas, J. Beck, 2010, Chemico-biological interactions.

Impact of Conjugation and Hyperconjugation on the Radical Stability of Allylic and Benzylic Systems: A Theoretical Study.

Shubham Vyas, Daniel J. Van Hoomissen, 2017, The Journal of organic chemistry.

Mechanistic aspects of ketene formation deduced from femtosecond photolysis of diazocyclohexadienone, o-phenylene thioxocarbonate, and 2-chlorophenol.

M. Sliwa, Shubham Vyas, H. Luk, 2013, The Journal of organic chemistry.

Role of pH in the Transformation of Perfluoroalkyl Carboxylic Acids by Activated Persulfate: Implications from the Determination of Absolute Electron-Transfer Rates and Chemical Computations.

Shubham Vyas, Daniel J. Van Hoomissen, A. E. Carre-Burritt, 2021, Environmental science & technology.

Chemical synthesis of two series of nerve agent model compounds and their stereoselective interaction with human acetylcholinesterase and human butyrylcholinesterase.

Nora H Barakat, J. Cashman, Shubham Vyas, 2009, Chemical research in toxicology.

Understanding Fragmentation of Organic Small Molecules in Atom Probe Tomography.

Shubham Vyas, A. Proudian, Jeramy D. Zimmerman, 2021, The journal of physical chemistry letters.

Early Events in the Reductive Dehalogenation of Linear Perfluoroalkyl Substances

Shubham Vyas, Daniel J. Van Hoomissen, 2019, Environmental Science & Technology Letters.

Elucidating the chemical pathways responsible for the sooting tendency of 1 and 2-phenylethanol

Gina M. Fioroni, Peter C. St. John, Brian P. Beekley, 2020 .

Direct observation of a sulfonyl azide excited state and its decay processes by ultrafast time-resolved IR spectroscopy.

Shubham Vyas, H. Luk, J. Kubicki, 2012, Journal of the American Chemical Society.

Ultrafast spectroscopy and computational study of the photochemistry of diphenylphosphoryl azide: direct spectroscopic observation of a singlet phosphorylnitrene.

M. Sliwa, Shubham Vyas, G. Burdziński, 2010, Journal of the American Chemical Society.

Mechanistic Insights into the Hydrolysis of Organophosphorus Compounds by Paraoxonase-1: Exploring the Limits of Substrate Tolerance in a Promiscuous Enzyme.

Shubham Vyas, T. Magliery, C. Hadad, 2012, Journal of physical organic chemistry.

Unravelling the impact of hydrocarbon structure on the fumarate addition mechanism--a gas-phase ab initio study.

Vivek S. Bharadwaj, A. Dean, C. M. Maupin, 2015, Physical chemistry chemical physics : PCCP.

Behaviors of ALSEP Organic Extractants: an Atomic Perspective Derived from Molecular Dynamics Simulation

Shubham Vyas, M. Jensen, An T. Ta, 2021, Solvent Extraction and Ion Exchange.

Computational evaluations of charge coupling and hydrogen bonding in the active site of a family 7 cellobiohydrolase.

C. M. Maupin, Shubham Vyas, S. V. Sambasivarao, 2014, The journal of physical chemistry. B.

Specificity Profiling of Dual Specificity Phosphatase Vaccinia VH1-related (VHR) Reveals Two Distinct Substrate Binding Modes*

Michael A. Freitas, Shubham Vyas, D. Pei, 2013, The Journal of Biological Chemistry.

Influence of Carbonate Speciation on Hydrated Electron Treatment Processes.

Shubham Vyas, C. Higgins, T. Strathmann, 2023, Environmental science & technology.

Reactive Molecular Dynamics Simulations and Quantum Chemistry Calculations to Investigate Soot-Relevant Reaction Pathways for Hexylamine Isomers.

Richard A. Messerly, A. V. van Duin, S. Shabnam, 2020, The journal of physical chemistry. A.

Investigation of structural effects of aromatic compounds on sooting tendency with mechanistic insight into ethylphenol isomers

Gina M. Fioroni, Peter C. St. John, Brian P. Beekley, 2020 .

1,2-H Atom Rearrangements in Benzyloxyl Radicals.

Shubham Vyas, Daniel J. Van Hoomissen, 2018, The journal of physical chemistry. A.

Characterization of the ALSEP Process: Investigating Equilibrium and Intermediate Complexes of the Scrub Stage

Shubham Vyas, M. Jensen, Brian D. Etz, 2022, Solvent Extraction and Ion Exchange.

Characterization of the ALSEP Process at Equilibrium: Speciation and Stoichiometry of the Extracted Complex

Shubham Vyas, M. Jensen, Brian D. Etz, 2020, ACS omega.

Dynamic and Solvation Behaviors of ALSEP Organic Ligands.

Shubham Vyas, M. Jensen, An T. Ta, 2019, The journal of physical chemistry. B.

Solvation Dynamics of HEHEHP Ligand at the Liquid-Liquid Interface.

Govind A. Hegde, Yuan Yang, C. M. Maupin, 2018, The journal of physical chemistry. B.

Photochemistry of 2-naphthoyl azide. An ultrafast time-resolved UV-vis and IR spectroscopic and computational study.

M. Sliwa, Shubham Vyas, H. Luk, 2011, Journal of the American Chemical Society.

Reactivation of model cholinesterases by oximes and intermediate phosphyloximes: a computational study.

Shubham Vyas, C. Hadad, 2008, Chemico-biological interactions.

Pinpointing the Extent of Electronic Delocalization in the Re(I)-to-Tetrazine Charge-Separated Excited State Using Time-Resolved Infrared Spectroscopy

A. Flood, Guifeng Li, Shubham Vyas, 2009 .

Periodic Trends behind the Stability of Metal Catalysts Supported on Graphene with Graphitic Nitrogen Defects

Shubham Vyas, S. Pylypenko, Brian D. Etz, 2021, ACS omega.

Chemical bonding in potential PFAS products from the thermal degradation of energetic devices, a DFT analysis.

Shubham Vyas, Zachary Triumph, 2023, Chemosphere.

Direct observation of acyl azide excited states and their decay processes by ultrafast time resolved infrared spectroscopy.

Shubham Vyas, H. Luk, J. Kubicki, 2009, Journal of the American Chemical Society.

Mechanistic aspects of ketene formation deduced from femtosecond photolysis of diazocyclohexadienone, o-phenylene thioxocarbonate, and 2-chlorophenol.

M. Sliwa, J. Réhault, Shubham Vyas, 2013, The Journal of organic chemistry.

Photoaffinity labeling via nitrenium ion chemistry: protonation of the nitrene derived from 4-amino-3-nitrophenyl azide to afford reactive nitrenium ion pairs.

Shubham Vyas, M. Panov, A. Tarnovsky, 2009, Journal of the American Chemical Society.

Kinetic Model for Predicting Perfluoroalkyl Acid Degradation During UV-Sulfite Treatment.

Shubham Vyas, Timm Strathmann, Camille K Amador, 2024, Environmental science & technology.

An ab initio study of the ground and excited state chemistry of phenyldiazirine and phenyldiazomethane.

Shubham Vyas, C. Hadad, M. Platz, 2010, The journal of physical chemistry. A.