360 Publications (Page 2 of 15)
2018
Mechanistic Role of Two-State Reactivity in a Molecular MoS 2 Edge-Site Analogue for Hydrogen Evolution Electrocatalysis
Schaugaard, RichardSchaugaard, RichardJarrold, Caroline ChickJarrold, Caroline ChickRaghavachari, Krishnan and Raghavachari, Krishnan
Inorganic chemistry, vol. 57, (no. 15), pp. 9167, 2018-Aug-06. | Journal Article
 
Molybdenum Oxide Cluster Anion Reactions with C.sub.2H.sub.4 and H.sub.2O: Cooperativity and Chemifragmentation
Ray, ManishaRay, ManishaSchaugaard, RichardSchaugaard, RichardTopolski, JoseyTopolski, JoseyKafader, JaredKafader, JaredRaghavachari, KrishnanRaghavachari, KrishnanJarrold, Caroline and Jarrold, Caroline
Journal of Physical Chemistry A, vol. 122, (no. 1), pp. 41, 20180111. | Journal Article
 
Redox "Innocence" of Re(I) in Electrochemical CO 2 Reduction Catalyzed by Nanographene-Re Complexes
Schaugaard, Richard NRaghavachari, 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 Complexes
Schaugaard, Richard NSchaugaard, Richard NRaghavachari, KrishnanRaghavachari, KrishnanLi, Liang-shi and Li, Liang Shi
Inorganic Chemistry, vol. 57, (no. 17), pp. 10556, 2018-09-04. | Journal Article
 
Reductive defluorination of graphite monofluoride by weak, non-nucleophilic reductants reveals low-lying electron-accepting sites
Liu, YijunLiu, YijunLiu, YijunNoffke, Benjamin WNoffke, Benjamin WNoffke, Benjamin WGao, XinfengGao, XinfengGao, XinfengLozovyj, YaroslavLozovyj, YaroslavLozovyj, YaroslavCui, YiCui, YiCui, YiFu, YongzhuFu, YongzhuFu, YongzhuRaghavachari, KrishnanRaghavachari, KrishnanRaghavachari, KrishnanSiedle, Allen RSiedle, Allen RSiedle, Allen RLi, Liang-ShiLi, Liang Shi and Li, Liang-Shi
Physical chemistry chemical physics : PCCP, vol. 20, (no. 21), pp. 14290, 2018-May-30. | Journal Article
 
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/c8cp00384j
Liu, YijunLiu, YijunNoffke, Benjamin WNoffke, Benjamin WGao, XinfengGao, XinfengLozovyj, YaroslavLozovyj, YaroslavCui, YiCui, YiFu, YongzhuFu, YongzhuRaghavachari, KrishnanRaghavachari, KrishnanSiedle, Allen RSiedle, Allen RLi, Liang-shi and Li, Liang-shi
(no. 21), pp. 1429, 20180530. | Journal Article
 
Theoretical Study of Protein-Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based Method
Thapa, BishnuThapa, BishnuBeckett, DanielBeckett, DanielErickson, JonErickson, JonRaghavachari, 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 Regime
Liu, YunLiu, YunSengupta, ArkajyotiSengupta, ArkajyotiRaghavachari, KrishnanRaghavachari, KrishnanFlood, Amar H and Flood, Amar H
Chem, vol. 3, (no. 3), pp. 427, 2017-09-14. | Journal Article
 
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 ASaha, 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, DanielKrukau, 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 investigations
Beckett, DanielBeckett, DanielEdelmann, MarcEdelmann, MarcRaff, Jonathan DRaff, Jonathan DRaghavachari, Krishnan and Raghavachari, Krishnan
Physical Chemistry Chemical Physics, vol. 19, (no. 43), pp. 29560, 2017-00-00. | Journal Article
 
Hidden complexities in the reaction of H2O2 and HNO revealed by ab initio quantum chemical investigationsElectronic supplementary information (ESI) available. See DOI: 10.1039/c7cp05883g
Beckett, DanielBeckett, DanielEdelmann, MarcEdelmann, MarcRaff, Jonathan DRaff, Jonathan DRaghavachari, Krishnan and Raghavachari, Krishnan
(no. 43), pp. 2956, 20171108. | Journal Article
 
Molybdenum Oxide Cluster Anion Reactions with C 2 H 4 and H 2 O: Cooperativity and Chemifragmentation
Ray, ManishaRay, ManishaSchaugaard, Richard NSchaugaard, Richard NTopolski, Josey ETopolski, Josey EKafader, Jared OttoKafader, Jared OttoRaghavachari, KrishnanRaghavachari, KrishnanJarrold, Caroline Chick and Jarrold, Caroline Chick
The journal of physical chemistry. A, vol. 122, (no. 1), 2017-Dec-04. | Journal Article
 
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, JingNoffke, Benjamin WRaghavachari, 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, XiaoxiaoLi, QiqiSchaugaard, Richard NNoffke, Benjamin WLiu, YijunLi, DongpingLiu, LuRaghavachari, 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 Reduction
Qiao, XiaoxiaoQiao, XiaoxiaoLi, QiqiLi, QiqiSchaugaard, Richard NSchaugaard, Richard NNoffke, Benjamin WNoffke, Benjamin WLiu, YijunLiu, YijunLi, DongpingLi, DongpingLiu, LuLiu, LuRaghavachari, KrishnanRaghavachari, KrishnanLi, Liang-shi and Li, Liang Shi
Journal of the American Chemical Society, vol. 139, (no. 11), pp. 3937, 2017-03-22. | Journal Article
2016
A Grotthuss-like proton shuttle in the anomalous C 2 H 3 + carbocation: energetic and vibrational properties for isotopologues
Li, JunjieLi, JunjiePacheco, Alexander BPacheco, Alexander BRaghavachari, KrishnanRaghavachari, KrishnanIyengar, Srinivasan S and Iyengar, Srinivasan S
Physical chemistry chemical physics : PCCP, vol. 18, (no. 42), pp. 29395, 2016-Oct-26. | Journal Article
 
A Grotthuss-like proton shuttle in the anomalous C2H3+ carbocation: energetic and vibrational properties for isotopologues
Li, JunjieLi, JunjiePacheco, Alexander BPacheco, Alexander BRaghavachari, KrishnanRaghavachari, KrishnanIyengar, Srinivasan S and Iyengar, Srinivasan S
Physical Chemistry Chemical Physics, vol. 18, (no. 42), pp. 29411, 2016-00-00. | Journal Article
 
A Grotthuss-like proton shuttle in the anomalous C2H3+ carbocation: energetic and vibrational properties for isotopologuesElectronic supplementary information (ESI) available. See DOI: 10.1039/c6cp04450f
Li, JunjieLi, JunjieLi, J.Pacheco, A.B.Pacheco, Alexander BPacheco, Alexander BRaghavachari, KrishnanRaghavachari, K.Raghavachari, KrishnanIyengar, Srinivasan SIyengar, Srinivasan S and Iyengar, S.S.
(no. 42), pp. 29411, 20161026. | Journal Article
 
A Model for the pH-Dependent Selectivity of the Oxygen Reduction Reaction Electrocatalyzed by N-Doped Graphitic Carbon
Noffke, Benjamin WNoffke, Benjamin WLi, QiqiLi, QiqiRaghavachari, KrishnanRaghavachari, KrishnanLi, Liang-Shi and Li, Liang Shi
Journal of the American Chemical Society, vol. 138, (no. 42), pp. 13929, 2016-Oct-26. | Journal Article
 
Anions Stabilize Each Other inside Macrocyclic Hosts
Fatila, Elisabeth MFatila, Elisabeth MFatila, Elisabeth MFatila, Elisabeth MTwum, Eric BTwum, Eric BTwum, Eric BTwum, Eric BSengupta, ArkajyotiSengupta, ArkajyotiSengupta, ArkajyotiSengupta, ArkajyotiPink, MarenPink, MarenPink, MarenPink, MarenKarty, Jonathan AKarty, Jonathan AKarty, Jonathan AKarty, Jonathan ARaghavachari, KrishnanRaghavachari, KrishnanRaghavachari, KrishnanRaghavachari, KrishnanFlood, Amar HFlood, Amar HFlood, Amar H and Flood, Amar H
Angewandte Chemie International Edition, vol. 55, (no. 45), pp. 14062, November 2, 2016. | Journal Article
 
Breaking a bottleneck: Accurate extrapolation to “gold standard” CCSD(T) energies for large open shell organic radicals at reduced computational cost
Sengupta, ArkajyotiRamabhadran, 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 Halogen
Strawsine, Lauren MStrawsine, Lauren MSengupta, ArkajyotiSengupta, ArkajyotiRaghavachari, KrishnanRaghavachari, KrishnanPeters, Dennis G and Peters, Dennis G
ChemElectroChem, vol. 3, (no. 2), pp. 346, February 2016. | Journal Article