360 Publications (Page 3 of 15)
2016
Flexibility Coexists with Shape-Persistence in Cyanostar MacrocyclesLiu, Yun⋅Liu, Yun⋅Singharoy, Abhishek⋅Singharoy, Abhishek⋅Mayne, Christopher G⋅Mayne, Christopher G⋅Sengupta, Arkajyoti⋅Sengupta, Arkajyoti⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Schulten, Klaus⋅Schulten, Klaus⋅Flood, Amar H and Flood, Amar HJournal of the American Chemical Society, vol. 138, (no. 14), pp. 4851, 2016-Apr-13.
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H2S Reactivity on Oxygen-Deficient Heterotrimetallic Cores: Cluster Fluxionality Simulates Dynamic Aspects of Surface Chemical ReactionsAdhikari, Debashis and Raghavachari, KrishnanThe journal of physical chemistry. A, vol. 120, (no. 3), pp. 472, 2016-Jan-28.
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Hydrogen evolution from water using Mo-oxide clusters in the gas phase: DFT modeling of a complete catalytic cycle using a Mo 2 O 4 - /Mo 2 O 5 - cluster coupleRay, Manisha⋅Saha, Arjun and Raghavachari, KrishnanPhysical chemistry chemical physics : PCCP, vol. 18, (no. 36), pp. 25687, 2016-Sep-14.
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Hydrogen evolution from water using Mo-oxide clusters in the gas phase: DFT modeling of a complete catalytic cycle using a Mo2O4−/Mo2O5− cluster coupleRay, Manisha⋅Saha, Arjun and Raghavachari, KrishnanPhysical Chemistry Chemical Physics, vol. 18, (no. 36), pp. 25692, 20160914.
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Molecules-in-molecules fragment-based method for the calculation of chiroptical spectra of large molecules: Vibrational circular dichroism and Raman optical activity spectra of alanine polypeptidesJose, K. V. Jovan and Raghavachari, KrishnanChirality, vol. 28, (no. 12), pp. 768, 2016-12-00.
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Raman Optical Activity Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based ApproachJovan Jose, K V and Raghavachari, KrishnanJournal of chemical theory and computation, vol. 12, (no. 2), pp. 594, 2016-Feb-09.
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Restricted-Open-Shell G4(MP2)-Type ProceduresChan, Bun⋅Chan, Bun⋅Karton, Amir⋅Karton, Amir⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Radom, Leo and Radom, LeoThe journal of physical chemistry. A, vol. 120, (no. 46), pp. 9304, 2016-Nov-23.
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Role of weakly bound complexes in temperature-dependence and relative rates of Mx O y − + H2O (M = Mo, W) reactionsKafader, Jared O⋅Kafader, Jared O⋅Ray, Manisha⋅Ray, Manisha⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Jarrold, Caroline Chick and Jarrold, Caroline ChickThe Journal of Chemical Physics, vol. 144, (no. 7), 20160221.
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S reactivity on oxygen-deficient heterotrimetallic cores: cluster fluxionality simulates dynamic aspects of surface chemical reactionsAdhikari, Debashis and Raghavachari, KrishnanJournal of Physical Chemistry A, vol. 120, (no. 3), pp. 466, 20160128.
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2015
Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules.Raghavachari, Krishnan and Saha, ArjunChemical reviews, vol. 115, (no. 12), pp. 5643-5677, June 24, 2015.
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Analysis of Different Fragmentation Strategies on a Variety of Large Peptides: Implementation of a Low Level of Theory in Fragment-Based Methods Can Be a Crucial Factor.Saha, Arjun and Raghavachari, KrishnanJournal of chemical theory and computation, vol. 11, (no. 5), pp. 2012-2023, May 12, 2015.
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Basal Plane Fluorination of Graphene by XeF2 via a Radical Cation MechanismLiu, Yijun⋅Liu, Yijun⋅Noffke, Benjamin W⋅Noffke, Benjamin W⋅Qiao, Xiaoxiao⋅Qiao, Xiaoxiao⋅Li, Qiqi⋅Li, Qiqi⋅Gao, Xinfeng⋅Gao, Xinfeng⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Li, Liang Shi and Li, Liang-shiThe journal of physical chemistry letters, vol. 6, (no. 18), pp. 3649, 2015-Sep-17.
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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. 2, (no. 5), pp. 736, May 13, 2015.
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Electrostatic and Allosteric Cooperativity in Ion-Pair Binding: A Quantitative and Coupled Experiment–Theory Study with Aryl–Triazole–Ether MacrocyclesQiao, Bo⋅Qiao, Bo⋅Qiao, Bo⋅Sengupta, Arkajyoti⋅Sengupta, Arkajyoti⋅Sengupta, Arkajyoti⋅Liu, Yun⋅Liu, Yun⋅Liu, Yun⋅McDonald, Kevin P⋅McDonald, Kevin P⋅McDonald, Kevin P⋅Pink, Maren⋅Pink, Maren⋅Pink, Maren⋅Anderson, Joseph R⋅Anderson, Joseph R⋅Anderson, Joseph R⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Flood, Amar H⋅Flood, Amar H and Flood, Amar HJournal of the American Chemical Society, vol. 137, (no. 30), pp. 9757, 2015-Aug-05.
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Evaluation of Energy Gradients and Infrared Vibrational Spectra through Molecules-in-Molecules Fragment-Based Approach.Jose, K V Jovan and Raghavachari, KrishnanJournal of chemical theory and computation, vol. 11, (no. 3), pp. 950-961, March 10, 2015.
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Molecules-in-molecules fragment-based method for the evaluation of Raman spectra of large moleculesJovan Jose, K.V and Raghavachari, KrishnanMolecular Physics, vol. 113, (no. 19-20), pp. 3066, 10/18/2015.
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Oxygen Activation by N-doped Graphitic Carbon NanostructuresNoffke, Benjamin W⋅Noffke, Benjamin W⋅Li, Qiqi⋅Li, Qiqi⋅Li, Liang-shi⋅Li, Liang Shi⋅Raghavachari, Krishnan and Raghavachari, KrishnanMRS Proceedings, vol. 1725, 2015-00-00.
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Vibrational Circular Dichroism Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach.Jose, K V Jovan⋅Beckett, Daniel and Raghavachari, KrishnanJournal of chemical theory and computation, vol. 11, (no. 9), pp. 4238-4247, September 8, 2015.
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2014
Accurate and computationally efficient prediction of thermochemical properties of biomolecules using the generalized connectivity-based hierarchy.Sengupta, Arkajyoti⋅Ramabhadran, Raghunath O and Raghavachari, KrishnanThe journal of physical chemistry. B, vol. 118, (no. 32), pp. 9631-9643, August 14, 2014.
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An Overlooked yet Ubiquitous Fluoride Congenitor: Binding Bifluoride in Triazolophanes Using Computer-Aided Design.Ramabhadran, Raghunath O⋅Liu, Yun⋅Hua, Yuran⋅Ciardi, Moira⋅Flood, Amar H and Raghavachari, KrishnanJournal of the American Chemical Society, vol. 136, (no. 13), pp. 5078-89, 2014/Apr/2.
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Comparative study of water reactivity with Mo{sub 2}O{sub y}{sup −} and W{sub 2}O{sub y}{sup −} clusters: A combined experimental and theoretical investigationRay, Manisha⋅Ray, Manisha⋅Waller, Sarah⋅Waller, Sarah E⋅Saha, Arjun⋅Saha, Arjun⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Jarrold, Caroline and Jarrold, Caroline ChickJournal of Chemical Physics, vol. 141, (no. 10), 2014-09-14.
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C vs N: which end of the cyanide anion is a better hydrogen bond acceptor?Ramabhadran, Raghunath O⋅Hua, Yuran⋅Flood, Amar H and Raghavachari, KrishnanThe journal of physical chemistry. A, vol. 118, (no. 35), pp. 7418-7423, September 4, 2014.
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Dimers of Dimers (DOD): A New Fragment-Based Method Applied to Large Water ClustersSaha, Arjun and Raghavachari, KrishnanJournal of chemical theory and computation, vol. 10, (no. 1), pp. 67, 2014-Jan-14.
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Electrocatalytic oxygen activation by carbanion intermediates of nitrogen-doped graphitic carbon.Li, Qiqi⋅Li, Qiqi⋅Noffke, Benjamin W⋅Noffke, Benjamin W⋅Wang, Yilun⋅Wang, Yilun⋅Menezes, Bruna⋅Menezes, Bruna⋅Peters, Dennis G⋅Peters, Dennis G⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Li, Liang-shi and Li, Liang ShiJournal of the American Chemical Society, vol. 136, (no. 9), pp. 3358-61, 2014/Mar/5.
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Electrochemical reduction of 2-chloro-N-phenylacetamides at carbon and silver cathodes in dimethylformamidePasciak, Erick M⋅Pasciak, Erick M⋅Sengupta, Arkajyoti⋅Sengupta, Arkajyoti⋅Mubarak, Mohammad S⋅Mubarak, Mohammad S⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Peters, Dennis G and Peters, Dennis GElectrochimica Acta, vol. 127, pp. 166, 2014-05-01.
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