360 Publications (Page 2 of 15)
2018
Mechanistic Role of Two-State Reactivity in a Molecular MoS 2 Edge-Site Analogue for Hydrogen Evolution ElectrocatalysisSchaugaard, Richard⋅Schaugaard, Richard⋅Jarrold, Caroline Chick⋅Jarrold, Caroline Chick⋅Raghavachari, Krishnan and Raghavachari, KrishnanInorganic chemistry, vol. 57, (no. 15), pp. 9167, 2018-Aug-06.
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Molybdenum Oxide Cluster Anion Reactions with C.sub.2H.sub.4 and H.sub.2O: Cooperativity and ChemifragmentationRay, Manisha⋅Ray, Manisha⋅Schaugaard, Richard⋅Schaugaard, Richard⋅Topolski, Josey⋅Topolski, Josey⋅Kafader, Jared⋅Kafader, Jared⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Jarrold, Caroline and Jarrold, CarolineJournal of Physical Chemistry A, vol. 122, (no. 1), pp. 41, 20180111.
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Redox "Innocence" of Re(I) in Electrochemical CO 2 Reduction Catalyzed by Nanographene-Re Complexes
Schaugaard, Richard N⋅Raghavachari, Krishnan and Li, Liang-Shi
Inorganic chemistry, 2018-Aug-20. | Journal Article
Redox “Innocence” of Re(I) in Electrochemical CO2 Reduction Catalyzed by Nanographene–Re ComplexesSchaugaard, Richard N⋅Schaugaard, Richard N⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Li, Liang Shi and Li, Liang-shiInorganic Chemistry, vol. 57, (no. 17), pp. 10556, 2018-09-04.
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Reductive defluorination of graphite monofluoride by weak, non-nucleophilic reductants reveals low-lying electron-accepting sitesLiu, Yijun⋅Liu, Yijun⋅Liu, Yijun⋅Noffke, Benjamin W⋅Noffke, Benjamin W⋅Noffke, Benjamin W⋅Gao, Xinfeng⋅Gao, Xinfeng⋅Gao, Xinfeng⋅Lozovyj, Yaroslav⋅Lozovyj, Yaroslav⋅Lozovyj, Yaroslav⋅Cui, Yi⋅Cui, Yi⋅Cui, Yi⋅Fu, Yongzhu⋅Fu, Yongzhu⋅Fu, Yongzhu⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Siedle, Allen R⋅Siedle, Allen R⋅Siedle, Allen R⋅Li, Liang Shi⋅Li, Liang-Shi and Li, Liang-ShiPhysical chemistry chemical physics : PCCP, vol. 20, (no. 21), pp. 14290, 2018-May-30.
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Reductive defluorination of graphite monofluoride by weak, non-nucleophilic reductants reveals low-lying electron-accepting sitesElectronic supplementary information (ESI) available: Experimental details, supplementary results, and theoretical calculations. See DOI: 10.1039/c8cp00384jLiu, Yijun⋅Liu, Yijun⋅Noffke, Benjamin W⋅Noffke, Benjamin W⋅Gao, Xinfeng⋅Gao, Xinfeng⋅Lozovyj, Yaroslav⋅Lozovyj, Yaroslav⋅Cui, Yi⋅Cui, Yi⋅Fu, Yongzhu⋅Fu, Yongzhu⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Siedle, Allen R⋅Siedle, Allen R⋅Li, Liang-shi and Li, Liang-shi(no. 21), pp. 1429, 20180530.
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Theoretical Study of Protein-Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based Method
Thapa, Bishnu⋅Thapa, Bishnu⋅Beckett, Daniel⋅Beckett, Daniel⋅Erickson, Jon⋅Erickson, Jon⋅Raghavachari, Krishnan and Raghavachari, Krishnan
Journal of chemical theory and computation, vol. 14, (no. 10), pp. 5155, 2018-Oct-09. | Journal Article
2017
Anion Binding in Solution: Beyond the Electrostatic RegimeLiu, Yun⋅Liu, Yun⋅Sengupta, Arkajyoti⋅Sengupta, Arkajyoti⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Flood, Amar H and Flood, Amar HChem, vol. 3, (no. 3), pp. 427, 2017-09-14.
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Bond Activation and Hydrogen Evolution from Water through Reactions with M 3 S 4 (M = Mo, W) and W 3 S 3 Anionic Clusters
Kumar, Corrine A⋅Saha, Arjun and Raghavachari, Krishnan
The journal of physical chemistry. A, vol. 121, (no. 8), pp. 1760, 2017-Mar-02. | Journal Article
Charge redistribution in QM:QM ONIOM model systems: a constrained density functional theory approach
Beckett, Daniel⋅Krukau, Aliaksandr and Raghavachari, Krishnan
Molecular Physics, vol. 115, (no. 21-22), pp. 2822, 11/17/2017. | Journal Article
Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment
Jose, K V Jovan and Raghavachari, Krishnan
Journal of chemical theory and computation, vol. 13, (no. 3), pp. 1158, 2017-Mar-14. | Journal Article
Hidden complexities in the reaction of H2O2 and HNO revealed by ab initio quantum chemical investigationsBeckett, Daniel⋅Beckett, Daniel⋅Edelmann, Marc⋅Edelmann, Marc⋅Raff, Jonathan D⋅Raff, Jonathan D⋅Raghavachari, Krishnan and Raghavachari, KrishnanPhysical Chemistry Chemical Physics, vol. 19, (no. 43), pp. 29560, 2017-00-00.
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Hidden complexities in the reaction of H2O2 and HNO revealed by ab initio quantum chemical investigationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05883gBeckett, Daniel⋅Beckett, Daniel⋅Edelmann, Marc⋅Edelmann, Marc⋅Raff, Jonathan D⋅Raff, Jonathan D⋅Raghavachari, Krishnan and Raghavachari, Krishnan(no. 43), pp. 2956, 20171108.
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Molybdenum Oxide Cluster Anion Reactions with C 2 H 4 and H 2 O: Cooperativity and ChemifragmentationRay, Manisha⋅Ray, Manisha⋅Schaugaard, Richard N⋅Schaugaard, Richard N⋅Topolski, Josey E⋅Topolski, Josey E⋅Kafader, Jared Otto⋅Kafader, Jared Otto⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Jarrold, Caroline Chick and Jarrold, Caroline ChickThe journal of physical chemistry. A, vol. 122, (no. 1), 2017-Dec-04.
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Solving the Density Functional Conundrum: Elimination of Systematic Errors To Derive Accurate Reaction Enthalpies of Complex Organic Reactions
Sengupta, Arkajyoti and Raghavachari, Krishnan
Organic letters, vol. 19, (no. 10), pp. 2579, 2017-05-19. | Journal Article
Temperature-Programmed Desorption (TPD) and Density Functional Theory (DFT) Study Comparing the Adsorption of Ethyl Halides on the Si(100) Surface
Zhao, Jing⋅Noffke, Benjamin W⋅Raghavachari, Krishnan and Teplyakov, Andrew V
The Journal of Physical Chemistry C, vol. 121, (no. 13), pp. 7213, 2017-04-06. | Journal Article
Well-Defined Nanographene-Rhenium Complex as an Efficient Electrocatalyst and Photocatalyst for Selective CO 2 Reduction
Qiao, Xiaoxiao⋅Li, Qiqi⋅Schaugaard, Richard N⋅Noffke, Benjamin W⋅Liu, Yijun⋅Li, Dongping⋅Liu, Lu⋅Raghavachari, Krishnan and Li, Liang-Shi
Journal of the American Chemical Society, vol. 139, (no. 11), pp. 3934, 2017-03-22. | Journal Article
Well-Defined Nanographene–Rhenium Complex as an Efficient Electrocatalyst and Photocatalyst for Selective CO2 ReductionQiao, Xiaoxiao⋅Qiao, Xiaoxiao⋅Li, Qiqi⋅Li, Qiqi⋅Schaugaard, Richard N⋅Schaugaard, Richard N⋅Noffke, Benjamin W⋅Noffke, Benjamin W⋅Liu, Yijun⋅Liu, Yijun⋅Li, Dongping⋅Li, Dongping⋅Liu, Lu⋅Liu, Lu⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Li, Liang Shi and Li, Liang-shiJournal of the American Chemical Society, vol. 139, (no. 11), pp. 3937, 2017-03-22.
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2016
A Grotthuss-like proton shuttle in the anomalous C 2 H 3 + carbocation: energetic and vibrational properties for isotopologuesLi, Junjie⋅Li, Junjie⋅Pacheco, Alexander B⋅Pacheco, Alexander B⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Iyengar, Srinivasan S and Iyengar, Srinivasan SPhysical chemistry chemical physics : PCCP, vol. 18, (no. 42), pp. 29395, 2016-Oct-26.
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A Grotthuss-like proton shuttle in the anomalous C2H3+ carbocation: energetic and vibrational properties for isotopologuesLi, Junjie⋅Li, Junjie⋅Pacheco, Alexander B⋅Pacheco, Alexander B⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Iyengar, Srinivasan S and Iyengar, Srinivasan SPhysical Chemistry Chemical Physics, vol. 18, (no. 42), pp. 29411, 2016-00-00.
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A Grotthuss-like proton shuttle in the anomalous C2H3+ carbocation: energetic and vibrational properties for isotopologuesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04450fLi, Junjie⋅Li, J.⋅Li, Junjie⋅Pacheco, Alexander B⋅Pacheco, A.B.⋅Pacheco, Alexander B⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Raghavachari, K.⋅Iyengar, Srinivasan S⋅Iyengar, S.S. and Iyengar, Srinivasan S(no. 42), pp. 29411, 20161026.
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A Model for the pH-Dependent Selectivity of the Oxygen Reduction Reaction Electrocatalyzed by N-Doped Graphitic CarbonNoffke, Benjamin W⋅Noffke, Benjamin W⋅Li, Qiqi⋅Li, Qiqi⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Li, Liang Shi and Li, Liang-ShiJournal of the American Chemical Society, vol. 138, (no. 42), pp. 13929, 2016-Oct-26.
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Anions Stabilize Each Other inside Macrocyclic HostsFatila, Elisabeth M⋅Fatila, Elisabeth M⋅Fatila, Elisabeth M⋅Fatila, Elisabeth M⋅Twum, Eric B⋅Twum, Eric B⋅Twum, Eric B⋅Twum, Eric B⋅Sengupta, Arkajyoti⋅Sengupta, Arkajyoti⋅Sengupta, Arkajyoti⋅Sengupta, Arkajyoti⋅Pink, Maren⋅Pink, Maren⋅Pink, Maren⋅Pink, Maren⋅Karty, Jonathan A⋅Karty, Jonathan A⋅Karty, Jonathan A⋅Karty, Jonathan A⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Flood, Amar H⋅Flood, Amar H⋅Flood, Amar H and Flood, Amar HAngewandte Chemie International Edition, vol. 55, (no. 45), pp. 14062, November 2, 2016.
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Breaking a bottleneck: Accurate extrapolation to “gold standard” CCSD(T) energies for large open shell organic radicals at reduced computational cost
Sengupta, Arkajyoti⋅Ramabhadran, Raghunath O and Raghavachari, Krishnan
Journal of Computational Chemistry, vol. 37, (no. 2), pp. 295, January 15, 2016. | Journal Article
Corrigendum: Direct Reduction of Alkyl Monohalides at Silver in Dimethylformamide: Effects of Position and Identity of the HalogenStrawsine, Lauren M⋅Strawsine, Lauren M⋅Sengupta, Arkajyoti⋅Sengupta, Arkajyoti⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Peters, Dennis G and Peters, Dennis GChemElectroChem, vol. 3, (no. 2), pp. 346, February 2016.
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