360 Publications (Page 5 of 15)
2011
Aromatic and Aliphatic CH Hydrogen Bonds Fight for Chloride while Competing Alongside Ion Pairing within Triazolophanes
Hua, Yuran⋅Hua, Yuran⋅Hua, Yuran⋅Ramabhadran, Raghunath O⋅Ramabhadran, Raghunath O⋅Ramabhadran, Raghunath O⋅Uduehi, Esther O⋅Uduehi, Esther O⋅Uduehi, Esther O⋅Karty, Jonathan A⋅Karty, Jonathan A⋅Karty, Jonathan A⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Flood, Amar H⋅Flood, 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 P⋅Merz, Jordan P⋅Gamoke, Benjamin C⋅Gamoke, Benjamin C⋅Foley, Matthew P⋅Foley, Matthew P⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Peters, 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 O⋅Hua, Yuran⋅Li, Yong-Jun⋅Flood, 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 F⋅Köpke, Tillmann⋅Ramabhadran, Raghunath O⋅Raghavachari, 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 A⋅Redfern, 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, Frédéric⋅Ciofini, Ilaria⋅Hratchian, Hrant P⋅Frisch, Michael J⋅Raghavachari, 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 J⋅Becher, III, Edwin L⋅Chowdhury, 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, Nicholas⋅III, Edwin L. Becher⋅Chowdhury, 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 P⋅Ramabhadran, Raghunath O⋅Lee, Semin⋅Raghavachari, 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, Aliaksandr⋅Frisch, Michael⋅Hratchian, Hrant⋅Parandekar, 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, Yuran⋅Hua, Yuran⋅Ramabhadran, Raghunath O⋅Ramabhadran, Raghunath O⋅Karty, Jonathan A⋅Karty, Jonathan A⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Flood, 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 A⋅Redfern, 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 Allen⋅Aureau, Damien⋅Chabal, 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 N⋅Knust, Kyle N⋅Foley, Matthew P⋅Foley, Matthew P⋅Mubarak, Mohammad S⋅Mubarak, Mohammad S⋅Skljarevski, Sonja⋅Skljarevski, Sonja⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Peters, 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 P⋅Foley, Matthew P⋅Foley, Matthew P⋅Du, Peng⋅Du, Peng⋅Du, Peng⋅Griffith, Kent J⋅Griffith, Kent J⋅Griffith, Kent J⋅Karty, Jonathan A⋅Karty, Jonathan A⋅Karty, Jonathan A⋅Mubarak, Mohammad S⋅Mubarak, Mohammad S⋅Mubarak, Mohammad S⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Peters, Dennis G⋅Peters, 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 Allen⋅Than, 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, Ramakrishnan⋅Parthasarathi, Ramakrishnan⋅Parthasarathi, R⋅HE, Y⋅He, Yi⋅He, Yi⋅Reilly, James P⋅Reilly, James P⋅REILLY, JP⋅Raghavachari, Krishnan⋅Raghavachari, 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, Hrant⋅Mayhall, 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 O⋅Mayhall, Nicholas J and Raghavachari, Krishnan
The Journal of Physical Chemistry Letters, vol. 1, (no. 20), pp. 3071, 2010-10-21. | Journal Article
 
Quaternary Amine-Induced Peptide Degradation via Cyclization
Than, Chistopher Trong-Linh⋅Ferguson, Glen Allen and Raghavachari, Krishnan
The journal of physical chemistry. A, vol. 114, (no. 1), pp. 485, 2010-Jan-14. | Journal Article
2009
Electronic structures of MoWO(y)- and MoWO(y) determined by anion photoelectron spectroscopy and DFT calculations.
Mayhall, Nicholas J⋅Rothgeb, David W⋅Hossain, Ekram⋅Raghavachari, Krishnan and Jarrold, Caroline C
The Journal of chemical physics, vol. 130, (no. 12), pp. 124313, 2009/Mar/28. | Journal Article