360 Publications (Page 4 of 15)
2014
Electronic structures and water reactivity of mixed metal sulfide cluster anionsSaha, Arjun and Raghavachari, KrishnanThe Journal of chemical physics, vol. 141, (no. 7), pp. 074305, 2014-Aug-21.
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Electrostatic Potential-Based Method of Balancing Charge Transfer Across ONIOM QM:QM BoundariesJovan Jose, K V and Raghavachari, KrishnanJournal of chemical theory and computation, vol. 10, (no. 10), pp. 4359, 2014-Oct-14.
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Hydroxyl migration in heterotrimetallic clusters: an assessment of fluxionality pathways.Adhikari, Debashis and Raghavachari, KrishnanThe journal of physical chemistry. A, vol. 118, (no. 46), pp. 11047-11055, November 20, 2014.
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Prediction of Accurate Thermochemistry of Medium and Large Sized Radicals Using Connectivity-Based Hierarchy (CBH)Sengupta, Arkajyoti and Raghavachari, KrishnanJournal of chemical theory and computation, vol. 10, (no. 10), pp. 4350, 2014-Oct-14.
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Reactions of Atomic Hydrogen with the Hydroxide- and Amine-Functionalized Si(100)-2×1 Surfaces: Accurate Modeling of Hydrogen Abstraction Reactions Using Density Functional TheoryFerguson, Glen Allen⋅Ramabhadran, Raghunath O⋅Than, Christopher Trong-Linh⋅Paradise, Ranjani Krishnan and Raghavachari, KrishnanThe Journal of Physical Chemistry C, vol. 118, (no. 16), pp. 8386, 2014-04-24.
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The successful merger of theoretical thermochemistry with fragment-based methods in quantum chemistry.Ramabhadran, Raghunath O and Raghavachari, KrishnanAccounts of chemical research, vol. 47, (no. 12), pp. 3596-3604, December 16, 2014.
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2013
Application of the Generalized Connectivity-Based Hierarchy to Biomonomers: Enthalpies of Formation of Cysteine and MethionineRamabhadran, Raghunath O⋅Sengupta, Arkajyoti and Raghavachari, KrishnanThe journal of physical chemistry. A, vol. 117, (no. 23), pp. 4980, 2013-Jun-13.
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Cluster Model Studies of Atomic Ordering in Group III Sublattice Growth over P-Rich InGaP2(001) SurfacesGamoke, Benjamin C and Raghavachari, KrishnanThe Journal of Physical Chemistry C, vol. 117, (no. 5), pp. 2083, 2013-02-07.
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Divalent pseudoatoms for modeling Si(100) surfacesGamoke, Benjamin C⋅Gamoke, Benjamin C⋅Das, Ujjal⋅Das, Ujjal⋅Hratchian, Hrant P⋅Hratchian, Hrant P⋅Raghavachari, Krishnan and Raghavachari, KrishnanThe Journal of chemical physics, vol. 139, (no. 16), pp. 164708, 2013-Oct-28.
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Evaluation of the heats of formation of corannulene and C60 by means of high-level theoretical procedures.Karton, Amir⋅Chan, Bun⋅Raghavachari, Krishnan and Radom, LeoThe journal of physical chemistry. A, vol. 117, (no. 8), pp. 1834-1842, February 28, 2013.
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Evaluation of the heats of formation of corannulene and [C.sub.60] by means of high-level theoretical proceduresKarton, Amir⋅Chan, Bun⋅Raghavachari, Krishnan and Radom, LeoJournal of Physical Chemistry A, vol. 117, (no. 8), pp. 1834, 20130228.
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Extrapolation to the Gold-Standard in Quantum Chemistry: Computationally Efficient and Accurate CCSD(T) Energies for Large Molecules Using an Automated Thermochemical HierarchyRamabhadran, Raghunath O and Raghavachari, KrishnanJournal of chemical theory and computation, vol. 9, (no. 9), pp. 3994, 2013-Sep-10.
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Historical perspective on: A fifth-order perturbation comparison of electron correlation theories [Volume 157, Issue 6, 26 May 1989, Pages 479–483]Raghavachari, KrishnanChemical Physics Letters, vol. 589, pp. 36, 2013-12-03.
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Hydrogen evolution from water through metal sulfide reactionsSaha, Arjun and Raghavachari, KrishnanThe Journal of chemical physics, vol. 139, (no. 20), pp. 204301, 2013-Nov-28.
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New Insights on Photocatalytic H2 Liberation from Water Using Transition-Metal Oxides: Lessons from Cluster Models of Molybdenum and Tungsten OxidesRamabhadran, Raghunath O⋅Ramabhadran, Raghunath O⋅Mann, Jennifer E⋅Mann, Jennifer E⋅Waller, Sarah E⋅Waller, Sarah E⋅Rothgeb, David W⋅Rothgeb, David W⋅Jarrold, Caroline C⋅Jarrold, Caroline C⋅Raghavachari, Krishnan and Raghavachari, KrishnanJournal of the American Chemical Society, vol. 135, (no. 45), pp. 17051, 2013-Nov-13.
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New insights on photocatalytic [H.sub.2] liberation from water using transition-metal oxides: lessons from cluster models of molybdenum and tungsten oxidesRamabhadran, Raghunath⋅Ramabhadran, Raghunath⋅Jarrold, Caroline⋅Jarrold, Caroline⋅Rothgeb, David⋅Rothgeb, David⋅Waller, Sarah⋅Waller, Sarah⋅Mann, Jennifer⋅Mann, Jennifer⋅Raghavachari, Krishnan and Raghavachari, KrishnanJournal of the American Chemical Society, vol. 135, (no. 45), pp. 17039, 20131113.
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Reprint of: A fifth-order perturbation comparison of electron correlation theoriesRaghavachari, Krishnan⋅Trucks, Gary W⋅Pople, John A and Head-Gordon, MartinChemical Physics Letters, vol. 589, pp. 40, 2013-12-03.
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2012
A Composite Energy Treatment for Sterically Hindered Cluster Models for the Si(100) SurfaceGamoke, Benjamin C⋅Mayhall, Nicholas J and Raghavachari, KrishnanJournal of chemical theory and computation, vol. 8, (no. 12), pp. 5136, 2012-Dec-11.
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Connectivity-Based Hierarchy for theoretical thermochemistry: assessment using wave function-based methods.Ramabhadran, Raghunath O and Raghavachari, KrishnanThe journal of physical chemistry. A, vol. 116, (no. 28), pp. 7531-7537, July 19, 2012.
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Erratum: “QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients” [J. Chem. Phys. 135, 014105 (2011)]Hratchian, Hrant P⋅Krukau, Aliaksandr V⋅Parandekar, Priya V⋅Frisch, Michael J and Raghavachari, KrishnanThe Journal of Chemical Physics, vol. 136, (no. 1), pp. 19902, 2012-01-07.
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Fluxionality in the chemical reactions of transition metal oxide clusters: the role of metal, spin state, and the reactant molecule.Ramabhadran, Raghunath O⋅Becher, Edwin L⋅Chowdhury, Arefin and Raghavachari, KrishnanThe journal of physical chemistry. A, vol. 116, (no. 26), pp. 7189-7195, July 5, 2012.
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Heats of Formation for CrO, CrO2, and CrO3: An Extreme Challenge for Black-Box Composite ProceduresChan, Bun⋅Chan, B.⋅Chan, B.⋅Karton, Amir⋅Karton, Amir⋅Karton, Amir⋅Raghavachari, K.⋅Raghavachari, K.⋅Raghavachari, Krishnan⋅Radom, Leo⋅Radom, L. and Radom, L.Journal of chemical theory and computation, vol. 8, (no. 9), pp. 3166, 2012-Sep-11.
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Many-Overlapping-Body (MOB) Expansion: A Generalized Many Body Expansion for Nondisjoint Monomers in Molecular Fragmentation Calculations of Covalent MoleculesMayhall, Nicholas J and Raghavachari, KrishnanJournal of chemical theory and computation, vol. 8, (no. 8), pp. 2675, 2012-Aug-14.
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Modeling Nonperiodic Adsorption on Periodic Surfaces: A Composite Energy Approach for Low-Coverage LimitsGamoke, Benjamin C⋅Mayhall, Nicholas J and Raghavachari, KrishnanThe Journal of Physical Chemistry C, vol. 116, (no. 22), pp. 12054, 2012-06-07.
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