Jay Agarwal

发表

Exploring the intermediates of photochemical CO2 reduction: reaction of Re(dmb)(CO)3 COOH with CO2.

H. Schaefer, Jay Agarwal, Brian C. Sanders, 2012, Chemical communications.

Covalent hypercoordination: can carbon bind five methyl ligands?

H. Schaefer, P. Schleyer, Jay Agarwal, 2014, Angewandte Chemie.

On the Long Lasting “C‐Type” Structures in the Sodium Lidargram: The Lifetime of Kelvin‐Helmholtz Billows in the Mesosphere and Lower Thermosphere Region

N. Saito, J. Russell, M. Mlynczak, 2019, Journal of Geophysical Research: Space Physics.

Photocatalytic Reduction of Carbon Dioxide to CO and HCO2H Using fac-Mn(CN)(bpy)(CO)3.

C. Kubiak, Jay Agarwal, C. Machan, 2016, Inorganic chemistry.

CO2 reduction with Re(i)-NHC compounds: driving selective catalysis with a silicon nanowire photoelectrode.

H. Schaefer, Dunwei Wang, Wei Li, 2016, Chemical communications.

Synthesis, Spectroscopy, and Electrochemistry of (α-Diimine)M(CO)3Br, M = Mn, Re, Complexes: Ligands Isoelectronic to Bipyridyl Show Differences in CO2 Reduction.

H. Schaefer, C. Kubiak, Jay Agarwal, 2015, Organometallics.

Applying a Smolyak collocation method to Cl2CO

T. Carrington, S. Manzhos, H. Schaefer, 2017 .

Peroxyacetyl radical: electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state.

H. Schaefer, Avery E. Wiens, Andreas V. Copan, 2015, The Journal of chemical physics.

Sub-Doppler infrared spectroscopy and formation dynamics of triacetylene in a slit supersonic expansion.

W. D. Allen, D. Nesbitt, Jay Agarwal, 2016, The Journal of chemical physics.

Infrared laser spectroscopy of the n-propyl and i-propyl radicals: Stretch-bend Fermi coupling in the alkyl CH stretch region.

Daniel P. Tabor, H. Schaefer, Jay Agarwal, 2016, The Journal of chemical physics.

Fundamental Vibrational Analyses of the HCN Monomer, Dimer and Associated Isotopologues.

H. Schaefer, Jay Agarwal, J. Turney, 2018, Chemphyschem : a European journal of chemical physics and physical chemistry.

Structural isomerization of the gas-phase 2-norbornyl cation revealed with infrared spectroscopy and computational chemistry.

H. Schaefer, P. Schleyer, Jay Agarwal, 2014, Angewandte Chemie.

NHC-containing manganese(I) electrocatalysts for the two-electron reduction of CO2.

H. Schaefer, A. Bocarsly, Jay Agarwal, 2014, Angewandte Chemie.

Mn-NHC Electrocatalysts: Increasing π Acidity Lowers the Reduction Potential and Increases the Turnover Frequency for CO2 Reduction.

H. Schaefer, Jay Agarwal, G. Majetich, 2016, Inorganic chemistry.

Design of a Catalytic Active Site for Electrochemical CO2 Reduction with Mn(I)-Tricarbonyl Species.

H. Schaefer, A. Bocarsly, Jay Agarwal, 2015, Inorganic chemistry.

Characterizing a nonclassical carbene with coupled cluster methods: cyclobutylidene.

Jay Agarwal, H. Schaefer III, Xiao Wang, 2016, Physical chemistry chemical physics : PCCP.

The remarkable [ReH9]2- dianion: molecular structure and vibrational frequencies.

H. Schaefer, Jay Agarwal, Chenyang Li, 2014, The journal of physical chemistry. B.

Re(I) NHC Complexes for Electrocatalytic Conversion of CO2.

H. Schaefer, C. Kubiak, Jay Agarwal, 2016, Inorganic chemistry.

Energetics and transition-state dynamics of the F + HOCH3 → HF + OCH3 reaction.

H. Schaefer, Jay Agarwal, R. Continetti, 2016, Physical chemistry chemical physics : PCCP.

Intricate internal rotation surface and fundamental infrared transitions of the n-propyl radical.

W. D. Allen, H. Schaefer, Jay Agarwal, 2015, The journal of physical chemistry. B.

Reinterpreting the infrared spectrum of H + HCN: Methylene amidogen radical and its coproducts.

H. Schaefer, Avery E. Wiens, Andreas V. Copan, 2018, The Journal of chemical physics.

Exploring the effect of axial ligand substitution (X = Br, NCS, CN) on the photodecomposition and electrochemical activity of [MnX(N-C)(CO)3] complexes.

A. Bocarsly, Jay Agarwal, H. Schaefer III, 2015, Dalton transactions.

Thioformaldehyde S-Sulfide, Sulfur Analogue of the Criegee Intermediate: Structures, Energetics, and Rovibrational Analysis.

H. Schaefer, Jay Agarwal, Zhi-Cheng Sun, 2017, The journal of physical chemistry. A.

Liquid hot NAGMA cooled to 0.4 K: benchmark thermochemistry of a gas-phase peptide.

Kevin B. Moore, H. Schaefer, Jay Agarwal, 2014, The journal of physical chemistry. A.

Dehydropericyclic Reactions: Symmetry-Controlled Routes to Strained Reactive Intermediates.

Jay Agarwal, Richard P. Johnson, Sarah L. Skraba-Joiner, 2015, The Journal of organic chemistry.

The ethyl radical in superfluid helium nanodroplets: rovibrational spectroscopy and ab initio computations.

H. Schaefer, Jay Agarwal, P. Raston, 2013, The Journal of chemical physics.

σ Bond activation through tunneling: formation of the boron hydride cations BHn(+) (n = 2, 4, 6).

W. D. Allen, H. Schaefer, Jay Agarwal, 2016, Physical chemistry chemical physics : PCCP.

Infrared laser spectroscopy of the CH3OO radical formed from the reaction of CH3 and O2 within a helium nanodroplet.

A. M. Morrison, H. Schaefer, Jay Agarwal, 2012, The journal of physical chemistry. A.

Exploring mechanisms of a tropospheric archetype: CH3O2 + NO.

H. Schaefer, Jay Agarwal, Andrew M. Launder, 2015, The Journal of chemical physics.

Geometric Energy Derivatives at the Complete Basis Set Limit: Application to the Equilibrium Structure and Molecular Force Field of Formaldehyde.

Justin Z. Gong, W. D. Allen, D. Matthews, 2018, Journal of chemical theory and computation.

Ethylperoxy radical: approaching spectroscopic accuracy via coupled-cluster theory.

H. Schaefer, Jay Agarwal, J. Turney, 2017, Physical chemistry chemical physics : PCCP.

Structures, Bonding, and Energetics of Potential Triatomic Circumstellar Molecules Containing Group 15 and 16 Elements.

H. Schaefer, Jay Agarwal, Walter E Turner, 2015, The journal of physical chemistry. A.

Twisted triplet ethylene: anharmonic frequencies and spectroscopic parameters for C2H4, C2D4, and (13)C2H4.

H. Schaefer, Jay Agarwal, Xiao Wang, 2014, The journal of physical chemistry. A.

Reduction of CO2 on a tricarbonyl rhenium(I) complex: modeling a catalytic cycle.

Jay Agarwal, Gonghu Li, Richard P. Johnson, 2011, The journal of physical chemistry. A.

Mechanisms for CO production from CO2 using reduced rhenium tricarbonyl catalysts.

H. Schaefer, Jay Agarwal, E. Fujita, 2012, Journal of the American Chemical Society.

Reaction Energetics for the Abstraction Process C2H3 + H2 → C2H4 + H

H. Schaefer, Jay Agarwal, J. M. Turney, 2011 .

Phosgene at the complete basis set limit of CCSDT(Q): Molecular structure and rovibrational analysis

H. Schaefer, Jay Agarwal, K. V. Murphy, 2017 .

Examining the ground and first excited states of methyl peroxy radical with high-level coupled-cluster theory1

H. Schaefer, Andreas V. Copan, Jay Agarwal, 2015 .

TOWARD DETECTION OF AlCH2 AND AlCH IN THE INTERSTELLAR MEDIUM

H. Schaefer, Y. Yamaguchi, Jay Agarwal, 2013 .

Fundamental vibrational frequencies and spectroscopic constants for the methylperoxyl radical, CH3O2, and related isotopologues 13CH3OO, CH3 18O18O, and CD3OO

Andrew C. Simmonett, H. Schaefer, Jay Agarwal, 2012 .

Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene.

Tucker Carrington, Henry F Schaefer, T. Carrington, 2018, The Journal of chemical physics.

Electrocatalytic Reduction of Carbon Dioxide by Mn(CN)(2,2'-bipyridine)(CO)3: CN Coordination Alters Mechanism.

H. Schaefer, C. Kubiak, Jay Agarwal, 2015, Inorganic chemistry.

Peroxyacetyl radical: electronic excitation energies, fundamental vibrational frequencies, and symmetry breaking in the first excited state.

H. Schaefer, Avery E. Wiens, Andreas V. Copan, 2015, The Journal of chemical physics.

Ethylperoxy radical: approaching spectroscopic accuracy via coupled-cluster theory.

H. Schaefer, Jay Agarwal, J. Turney, 2017, Physical chemistry chemical physics : PCCP.