362 Publications (Page 5 of 15)
2012
Modeling Nonperiodic Adsorption on Periodic Surfaces: A Composite Energy Approach for Low-Coverage Limits
Gamoke, Benjamin CMayhall, Nicholas J and Raghavachari, Krishnan
The Journal of Physical Chemistry C, vol. 116, (no. 22), pp. 12054, 2012-06-07. | Journal Article
 
Photodissociation of charge tagged peptides.
He, YiParthasarathi, RamakrishnanRaghavachari, Krishnan and Reilly, James P
Journal of the American Society for Mass Spectrometry, vol. 23, (no. 7), pp. 1182-90, 2012/Jul. | Journal Article
2011
Aromatic and Aliphatic CH Hydrogen Bonds Fight for Chloride while Competing Alongside Ion Pairing within Triazolophanes
Hua, YuranHua, YuranHua, YuranRamabhadran, Raghunath ORamabhadran, Raghunath ORamabhadran, Raghunath OUduehi, Esther OUduehi, Esther OUduehi, Esther OKarty, Jonathan AKarty, Jonathan AKarty, Jonathan ARaghavachari, KrishnanRaghavachari, KrishnanRaghavachari, KrishnanFlood, Amar HFlood, Amar H and Flood, Amar H
Chemistry (Weinheim an der Bergstrasse, Germany), vol. 17, (no. 1), pp. 321, 2011-Jan-03. | Journal Article
 
Electrochemical reduction of (1R,2r,3S,4R,5r,6S)-hexachlorocyclohexane (Lindane) at carbon cathodes in dimethylformamide
Merz, Jordan PMerz, Jordan PGamoke, Benjamin CGamoke, Benjamin CFoley, Matthew PFoley, Matthew PRaghavachari, KrishnanRaghavachari, KrishnanPeters, Dennis G and Peters, Dennis G
Journal of Electroanalytical Chemistry, vol. 660, (no. 1), pp. 126, 2011-09-01. | Journal Article
 
From atomic to molecular anions: a neutral receptor captures cyanide using strong C-H hydrogen bonds.
Ramabhadran, Raghunath OHua, YuranLi, Yong-JunFlood, Amar H and Raghavachari, Krishnan
Chemistry (Weinheim an der Bergstrasse, Germany), vol. 17, (no. 33), pp. 9123-9, 2011/Aug/8. | Journal Article
 
Gating the mechanistic pathway to the elusive 4-membered ring azeteoporphyrin.
Dye, David FKöpke, TillmannRamabhadran, Raghunath ORaghavachari, Krishnan and Zaleski, Jeffrey M
Journal of the American Chemical Society, vol. 133, (no. 33), pp. 13110-20, 2011/Aug/24. | Journal Article
 
Gn theory
Curtiss, Larry ARedfern, Paul C and Raghavachari, Krishnan
Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 1, (no. 5), pp. 825, September/October 2011. | Journal Article
 
Insights into Working Principles of Ruthenium Polypyridyl Dye-Sensitized Solar Cells from First Principles Modeling
Labat, FrédéricCiofini, IlariaHratchian, Hrant PFrisch, Michael JRaghavachari, Krishnan and Adamo, Carlo
The Journal of Physical Chemistry C, vol. 115, (no. 10), pp. 4306, 2011-03-17. | Journal Article
 
Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials
Mayhall, Nicholas J and Raghavachari, Krishnan
Journal of chemical theory and computation, vol. 7, (no. 5), pp. 1343, 2011-May-10. | Journal Article
 
Molybdenum Oxides versus Molybdenum Sulfides: Geometric and Electronic Structures of Mo3Xy− (X = O, S and y = 6, 9) Clusters
Mayhall, Nicholas JBecher, III, Edwin LChowdhury, Arefin and Raghavachari, Krishnan
The Journal of Physical Chemistry A, vol. 115, (no. 11), pp. 2296, 2011-03-24. | Journal Article
 
Molybdenum Oxides versus Molybdenum Sulfides: Geometric and Electronic Structures of Mosub3Xsuby? (X = O, S and y = 6, 9) Clusters
Mayhall, NicholasIII, Edwin L. BecherChowdhury, Arefin and Raghavachari, Krishnan
Journal of Physical Chemistry A, vol. 115, (no. 11), pp. 2291, 20110324. | Journal Article
 
Polarized naphthalimide CH donors enhance Cl- binding within an aryl-triazole receptor.
McDonald, Kevin PRamabhadran, Raghunath OLee, SeminRaghavachari, Krishnan and Flood, Amar H
Organic letters, vol. 13, (no. 23), pp. 6260-3, 2011/Dec/2. | Journal Article
 
QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients
Krukau, AliaksandrFrisch, MichaelHratchian, HrantParandekar, Priya and Raghavachari, Krishnan
Journal of Chemical Physics, vol. 135, (no. 1), pp. 014105-13, 2011-07-06. | Journal Article
 
Theoretical Thermochemistry for Organic Molecules: Development of the Generalized Connectivity-Based Hierarchy
Ramabhadran, Raghunath O and Raghavachari, Krishnan
Journal of chemical theory and computation, vol. 7, (no. 7), pp. 2103, 2011-Jul-12. | Journal Article
 
Two levels of conformational pre-organization consolidate strong CH hydrogen bonds in chloride-triazolophane complexes.
Hua, YuranHua, YuranRamabhadran, Raghunath ORamabhadran, Raghunath OKarty, Jonathan AKarty, Jonathan ARaghavachari, KrishnanRaghavachari, KrishnanFlood, Amar H and Flood, Amar H
Chemical communications (Cambridge, England), vol. 47, (no. 21), pp. 5979-81, 2011/Jun/7. | Journal Article
2010
Assessment of Gaussian-4 theory for energy barriers
Curtiss, Larry ARedfern, Paul C and Raghavachari, Krishnan
Chemical Physics Letters, vol. 499, (no. 1), pp. 172, 2010. | Journal Article
 
Charge Transfer Across ONIOM QM:QM Boundaries: The Impact of Model System Preparation
Mayhall, Nicholas J and Raghavachari, Krishnan
Journal of chemical theory and computation, vol. 6, (no. 10), pp. 3136, 2010-Oct-12. | Journal Article
 
Effects of the Local Environment on Si−H Stretching Frequencies for the Mixed Coverage X/H:Si(111) Surface (X = F, Cl, Br, and I)
Ferguson, Glen AllenAureau, DamienChabal, Yves and Raghavachari, Krishnan
The Journal of Physical Chemistry C, vol. 114, (no. 41), pp. 17650, 2010-10-21. | Journal Article
 
Electrochemical reduction of 5-chloro-2-(2,4-dichlorophenoxy)phenol (triclosan) in dimethylformamide
Knust, Kyle NKnust, Kyle NFoley, Matthew PFoley, Matthew PMubarak, Mohammad SMubarak, Mohammad SSkljarevski, SonjaSkljarevski, SonjaRaghavachari, KrishnanRaghavachari, KrishnanPeters, Dennis G and Peters, Dennis G
Journal of Electroanalytical Chemistry, vol. 638, (no. 1), pp. 108, 2010. | Journal Article
 
Electrochemistry of substituted salen complexes of nickel(II): Nickel(I)-catalyzed reduction of alkyl and acetylenic halides
Foley, Matthew PFoley, Matthew PFoley, Matthew PDu, PengDu, PengDu, PengGriffith, Kent JGriffith, Kent JGriffith, Kent JKarty, Jonathan AKarty, Jonathan AKarty, Jonathan AMubarak, Mohammad SMubarak, Mohammad SMubarak, Mohammad SRaghavachari, KrishnanRaghavachari, KrishnanRaghavachari, KrishnanPeters, Dennis GPeters, Dennis G and Peters, Dennis G
Journal of Electroanalytical Chemistry, vol. 647, (no. 2), pp. 203, 2010. | Journal Article
 
Extending Molecular Lines on the Si(100)-2 × 1 Surface: A Theoretical Study of the Effect of Allylic Mercaptan Adsorbates on Radical Chain Reactions
Ferguson, Glen AllenThan, Christopher Trong-Linh and Raghavachari, Krishnan
The Journal of Physical Chemistry Letters, vol. 1, (no. 4), pp. 685, 2010-02-18. | Journal Article
 
Multiple Solutions to the Single-Reference CCSD Equations for NiH
Mayhall, Nicholas J and Raghavachari, Krishnan
Journal of chemical theory and computation, vol. 6, (no. 9), pp. 2720, 2010-Sep-14. | Journal Article
 
New Insights into the Vacuum UV Photodissociation of Peptides
Parthasarathi, RamakrishnanParthasarathi, RamakrishnanParthasarathi, RHE, YHe, YiHe, YiReilly, James PReilly, James PREILLY, JPRaghavachari, KrishnanRaghavachari, Krishnan and RAGHAVACHARI, K
Journal of the American Chemical Society, vol. 132, (no. 5), pp. 1610, 2010-Feb-10. | Journal Article
 
ONIOM-based QM:QM electronic embedding method using Löwdin atomic charges: Energies and analytic gradients
Hratchian, HrantMayhall, Nicholas and Raghavachari, Krishnan
Journal of Chemical Physics, vol. 132, (no. 11), pp. 114107-6, 2010-03-15. | Journal Article
 
Proton Hop Paving the Way for Hydroxyl Migration: Theoretical Elucidation of Fluxionality in Transition-Metal Oxide Clusters
Ramabhadran, Raghunath OMayhall, Nicholas J and Raghavachari, Krishnan
The Journal of Physical Chemistry Letters, vol. 1, (no. 20), pp. 3071, 2010-10-21. | Journal Article