366 Publications (Page 3 of 15)
2016
A Grotthuss-like proton shuttle in the anomalous C2H3+ carbocation: energetic and vibrational properties for isotopologues
Li, Junjie⋅Li, Junjie⋅Pacheco, Alexander B⋅Pacheco, Alexander B⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Iyengar, 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, Junjie⋅Li, Junjie⋅Li, J.⋅Pacheco, A.B.⋅Pacheco, Alexander B⋅Pacheco, Alexander B⋅Raghavachari, Krishnan⋅Raghavachari, K.⋅Raghavachari, Krishnan⋅Iyengar, Srinivasan S⋅Iyengar, 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 W⋅Noffke, Benjamin W⋅Li, Qiqi⋅Li, Qiqi⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Li, 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 M⋅Fatila, Elisabeth M⋅Fatila, Elisabeth M⋅Fatila, Elisabeth M⋅Twum, Eric B⋅Twum, Eric B⋅Twum, Eric B⋅Twum, Eric B⋅Sengupta, Arkajyoti⋅Sengupta, Arkajyoti⋅Sengupta, Arkajyoti⋅Sengupta, Arkajyoti⋅Pink, Maren⋅Pink, Maren⋅Pink, Maren⋅Pink, Maren⋅Karty, Jonathan A⋅Karty, Jonathan A⋅Karty, Jonathan A⋅Karty, Jonathan A⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Flood, Amar H⋅Flood, Amar H⋅Flood, 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, Arkajyoti⋅Ramabhadran, 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 M⋅Strawsine, Lauren M⋅Sengupta, Arkajyoti⋅Sengupta, Arkajyoti⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Peters, Dennis G and Peters, Dennis G
ChemElectroChem, vol. 3, (no. 2), pp. 346, February 2016. | Journal Article
 
Flexibility Coexists with Shape-Persistence in Cyanostar Macrocycles
Liu, 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 H
Journal of the American Chemical Society, vol. 138, (no. 14), pp. 4851, 2016-Apr-13. | Journal Article
 
H2S Reactivity on Oxygen-Deficient Heterotrimetallic Cores: Cluster Fluxionality Simulates Dynamic Aspects of Surface Chemical Reactions
Adhikari, Debashis and Raghavachari, Krishnan
The journal of physical chemistry. A, vol. 120, (no. 3), pp. 472, 2016-Jan-28. | Journal Article
 
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 couple
Ray, Manisha⋅Saha, Arjun and Raghavachari, Krishnan
Physical chemistry chemical physics : PCCP, vol. 18, (no. 36), pp. 25687, 2016-Sep-14. | Journal Article
 
Hydrogen evolution from water using Mo-oxide clusters in the gas phase: DFT modeling of a complete catalytic cycle using a Mo2O4−/Mo2O5− cluster couple
Ray, Manisha⋅Saha, Arjun and Raghavachari, Krishnan
Physical Chemistry Chemical Physics, vol. 18, (no. 36), pp. 25692, 20160914. | Journal Article
 
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 polypeptides
Jose, K. V. Jovan and Raghavachari, Krishnan
Chirality, vol. 28, (no. 12), pp. 768, 2016-12-00. | Journal Article
 
Raman Optical Activity Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach
Jovan Jose, K V and Raghavachari, Krishnan
Journal of chemical theory and computation, vol. 12, (no. 2), pp. 594, 2016-Feb-09. | Journal Article
 
Restricted-Open-Shell G4(MP2)-Type Procedures
Chan, Bun⋅Chan, Bun⋅Karton, Amir⋅Karton, Amir⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Radom, Leo and Radom, Leo
The journal of physical chemistry. A, vol. 120, (no. 46), pp. 9304, 2016-Nov-23. | Journal Article
 
Role of weakly bound complexes in temperature-dependence and relative rates of Mx O y − + H2O (M = Mo, W) reactions
Kafader, Jared O⋅Kafader, Jared O⋅Ray, Manisha⋅Ray, Manisha⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Jarrold, Caroline Chick and Jarrold, Caroline Chick
The Journal of Chemical Physics, vol. 144, (no. 7), 20160221. | Journal Article
 
S reactivity on oxygen-deficient heterotrimetallic cores: cluster fluxionality simulates dynamic aspects of surface chemical reactions
Adhikari, Debashis and Raghavachari, Krishnan
Journal of Physical Chemistry A, vol. 120, (no. 3), pp. 466, 20160128. | Journal Article
2015
Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules.
Raghavachari, Krishnan and Saha, Arjun
Chemical reviews, vol. 115, (no. 12), pp. 5643-5677, June 24, 2015. | Journal Article
 
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, Krishnan
Journal of chemical theory and computation, vol. 11, (no. 5), pp. 2012-2023, May 12, 2015. | Journal Article
 
Basal Plane Fluorination of Graphene by XeF2 via a Radical Cation Mechanism
Liu, 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-shi
The journal of physical chemistry letters, vol. 6, (no. 18), pp. 3649, 2015-Sep-17. | Journal Article
 
Direct Reduction of Alkyl Monohalides at Silver in Dimethylformamide: Effects of Position and Identity of the Halogen
Strawsine, Lauren M⋅Strawsine, Lauren M⋅Sengupta, Arkajyoti⋅Sengupta, Arkajyoti⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Peters, Dennis G and Peters, Dennis G
ChemElectroChem, vol. 2, (no. 5), pp. 736, May 13, 2015. | Journal Article
 
Electrostatic and Allosteric Cooperativity in Ion-Pair Binding: A Quantitative and Coupled Experiment–Theory Study with Aryl–Triazole–Ether Macrocycles
Qiao, 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 H
Journal of the American Chemical Society, vol. 137, (no. 30), pp. 9757, 2015-Aug-05. | Journal Article
 
Evaluation of Energy Gradients and Infrared Vibrational Spectra through Molecules-in-Molecules Fragment-Based Approach.
Jose, K V Jovan and Raghavachari, Krishnan
Journal of chemical theory and computation, vol. 11, (no. 3), pp. 950-961, March 10, 2015. | Journal Article
 
Molecules-in-molecules fragment-based method for the evaluation of Raman spectra of large molecules
Jovan Jose, K.V and Raghavachari, Krishnan
Molecular Physics, vol. 113, (no. 19-20), pp. 3066, 10/18/2015. | Journal Article
 
Oxygen Activation by N-doped Graphitic Carbon Nanostructures
Noffke, Benjamin W⋅Noffke, Benjamin W⋅Li, Qiqi⋅Li, Qiqi⋅Li, Liang-shi⋅Li, Liang Shi⋅Raghavachari, Krishnan and Raghavachari, Krishnan
MRS Proceedings, vol. 1725, 2015-00-00. | Journal Article
 
Vibrational Circular Dichroism Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach.
Jose, K V Jovan⋅Beckett, Daniel and Raghavachari, Krishnan
Journal of chemical theory and computation, vol. 11, (no. 9), pp. 4238-4247, September 8, 2015. | Journal Article
2014
Accurate and computationally efficient prediction of thermochemical properties of biomolecules using the generalized connectivity-based hierarchy.
Sengupta, Arkajyoti⋅Ramabhadran, Raghunath O and Raghavachari, Krishnan
The journal of physical chemistry. B, vol. 118, (no. 32), pp. 9631-9643, August 14, 2014. | Journal Article