JayShankerAgarwalMD

PubMed

• 22 citations
  Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene
  Phillip S. Thomas, Tucker Carrington, Jay Agarwal, Henry F. Schaefer> ;The Journal of Chemical Physics. 2018 Aug 14
• 22 citations
  Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde
  W. James Morgan, Devin A. Matthews, Magnus Ringholm, Jay Agarwal, Justin Z. Gong, Kenneth Ruud, Wesley D. Allen, John F. Stanton, Henry F. Schaefer> ;Journal of Chemical Theory and Computation. 2018 Feb 23
• 4 citations
  Reinterpreting the infrared spectrum of H + HCN: Methylene amidogen radical and its coproducts
  Avery E. Wiens, Andreas V. Copan, Elliot C. Rossomme, Gustavo J R Aroeira, Olivia M. Bernstein, Jay Agarwal, Henry F. Schaefer> ;The Journal of Chemical Physics. 2018 Jan 3
• 6 citations
  Structures, Bonding, and Energetics of Potential Triatomic Circumstellar Molecules Containing Group 15 and 16 Elements.
  Walter E. Turner, Jay Agarwal, Henry F. Schaefer> ;The Journal of Physical Chemistry. A. 2015 Nov 23
• 6 citations
  Peroxyacetyl radical: Electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state
  Andreas V. Copan, Avery E. Wiens, Ewa Magdalena Nowara, Henry F. Schaefer, Jay Agarwal> ;The Journal of Chemical Physics. 2015 Feb 7
• 7 citations
  Intricate Internal Rotation Surface and Fundamental Infrared Transitions of the n-Propyl Radical
  Chenyang Li, Jay Agarwal, Chia-Hua Wu, Wesley D. Allen, Henry F. Schaefer> ;The Journal of Physical Chemistry. B. 2015 Jan 22
• 26 citations
  Exploring the effect of axial ligand substitution (X = Br, NCS, CN) on the photodecomposition and electrochemical activity of [MnX(N–C)(CO)3] complexes
  Jay Agarwal, Charles J. Stanton, Travis W. Shaw, Jonathon E. Vandezande, George Majetich, Andrew Bruce Bocarsly, Henry F. Schaefer> ;Dalton Transactions. 2015 Jan 20
• 11 citations
  Liquid Hot NAGMA Cooled to 0.4 K: Benchmark Thermochemistry of a Gas-Phase Peptide
  Christopher M. Leavitt, Kevin B. Moore, Paul L. Raston, Jay Agarwal, Grant H. Moody, Caitlyne C. Shirley, Henry F. Schaefer, Gary E. Douberly> ;The Journal of Physical Chemistry. A. 2014 Oct 3
• 22 citations
  Covalent hypercoordination: can carbon bind five methyl ligands?
  William C. McKee, Jay Agarwal, Henry F. Schaefer, Paul von Ragué Schleyer> ;Angewandte Chemie. 2014 Jul 21
• 4 citations
  Structural Isomerization of the Gas‐Phase 2‐Norbornyl Cation Revealed with Infrared Spectroscopy and Computational Chemistry
  Jonathan D. Mosley, Justin W. Young, Jay Agarwal, Henry F. Schaefer, Paul von Ragué Schleyer, Michael A. Duncan> ;Angewandte Chemie. 2014 Jun 2
• 60 citations
  NHC‐Containing Manganese(I) Electrocatalysts for the Two‐Electron Reduction of CO2
  Jay Agarwal, Travis W. Shaw, Charles J. Stanton, George Majetich, Andrew Bruce Bocarsly, Henry F. Schaefer> ;Angewandte Chemie. 2014 May 12
• 4 citations
  The Remarkable [ReH9]2– Dianion: Molecular Structure and Vibrational Frequencies
  Chenyang Li, Jay Agarwal, Henry F. Schaefer> ;The Journal of Physical Chemistry. B. 2014 Feb 13
• 16 citations
  Exploring the intermediates of photochemical CO2 reduction: reaction of Re(dmb)(CO)3 COOH with CO2.
  Jay Agarwal, Brian C. Sanders, Etsuko Fujita, Henry F. Schaefer, Todd C. Harrop, James T. Muckerman> ;Chemical Communications. 2012 Jun 12
• 105 citations
  Mechanisms for CO production from CO2 using reduced rhenium tricarbonyl catalysts.
  Jay Agarwal, Etsuko Fujita, Henry F. Schaefer, James T. Muckerman> ;Journal of the American Chemical Society. 2012 Mar 7
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