360 Publications (Page 1 of 15)
2020
Aromatic Fragmentation Based on a Ring Overlap Scheme: An Algorithm for Large Polycyclic Aromatic Hydrocarbons Using the Molecules-in-Molecules Fragmentation-Based MethodNoffke, Benjamin W⋅Beckett, Daniel⋅Li, Liang-Shi and Raghavachari, KrishnanJournal of chemical theory and computation, vol. 16, (no. 4), pp. 2171, 2020-Apr-14.
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G4 accuracy at DFT cost: unlocking accurate redox potentials for organic molecules using systematic error cancellationMaier, Sarah⋅Maier, Sarah⋅Thapa, Bishnu⋅Thapa, Bishnu⋅Raghavachari, Krishnan and Raghavachari, KrishnanPhysical chemistry chemical physics : PCCP, vol. 22, (no. 8), pp. 4452, 2020-Feb-26.
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G4 accuracy at DFT cost: unlocking accurate redox potentials for organic molecules using systematic error cancellationElectronic supplementary information (ESI) available: Redox potentials for all functionals tested along with mean absolute errors and corresponding tables and figures (XLSX); geometries (PDF). See DOI: 10.1039/c9cp06622eMaier, Sarah⋅Maier, Sarah⋅Thapa, Bishnu⋅Thapa, Bishnu⋅Raghavachari, Krishnan and Raghavachari, Krishnan(no. 8), pp. 4452, 20200226.
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Multi-state amine sensing by electron transfers in a BODIPY probeElectronic supplementary information (ESI) available: full experimental details, Fig. S1-S34, and Tables S1-S4 (PDF), pdb files for computed structures, and the crystal structure of BQuMe·PF6 (CIF). CCDC 1965321. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c9ob02466bVanDenburgh, Katherine L⋅VanDenburgh, Katherine L⋅VanDenburgh, Katherine L⋅VanDenburgh, Katherine L⋅Liu, Yun⋅Liu, Yun⋅Liu, Yun⋅Liu, Yun⋅Sadhukhan, Tumpa⋅Sadhukhan, Tumpa⋅Sadhukhan, Tumpa⋅Sadhukhan, Tumpa⋅Benson, Christopher R⋅Benson, Christopher R⋅Benson, Christopher R⋅Benson, Christopher R⋅Cox, Natalie M⋅Cox, Natalie M⋅Cox, Natalie M⋅Cox, Natalie M⋅Erbas-Cakmak, Sundus⋅Erbas-Cakmak, Sundus⋅Erbas-Cakmak, Sundus⋅Erbas-Cakmak, Sundus⋅Qiao, Bo⋅Qiao, Bo⋅Qiao, Bo⋅Qiao, Bo⋅Gao, Xinfeng⋅Gao, Xinfeng⋅Gao, Xinfeng⋅Gao, Xinfeng⋅Pink, Maren⋅Pink, Maren⋅Pink, Maren⋅Pink, Maren⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Flood, Amar H⋅Flood, Amar H⋅Flood, Amar H and Flood, Amar H(no. 3), pp. 44, 20200122.
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Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based MethodThapa, Bishnu⋅Thapa, Bishnu⋅Erickson, Jon⋅Erickson, Jon⋅Raghavachari, Krishnan and Raghavachari, KrishnanJournal of chemical information and modeling, 2020-May-14.
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Solution-Mediated Annealing Pathways Are Critical for Supramolecular Ordering of Complex Macrocycles at SurfacesCastillo, Henry D⋅Castillo, Henry D⋅Castillo, Henry D.⋅Castillo, Henry D.⋅Yang, Jing⋅Yang, Jing⋅Yang, Jing⋅Yang, Jing⋅Debnath, Sibali⋅Debnath, Sibali⋅Debnath, Sibali⋅Debnath, Sibali⋅Dobscha, James R⋅Dobscha, James R⋅Dobscha, James R.⋅Dobscha, James R.⋅Trainor, Colleen Q.⋅Trainor, Colleen Q⋅Trainor, Colleen Q.⋅Trainor, Colleen Q⋅Mortensen, Riley D.⋅Mortensen, Riley D⋅Mortensen, Riley D⋅Mortensen, Riley D.⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Flood, Amar H⋅Flood, Amar H.⋅Flood, Amar H⋅Flood, Amar H.⋅Ortoleva, Peter J.⋅Ortoleva, Peter J⋅Ortoleva, Peter J.⋅Ortoleva, Peter J⋅Tait, Steven L.⋅Tait, Steven L⋅Tait, Steven L. and Tait, Steven LThe Journal of Physical Chemistry C, vol. 124, (no. 12), pp. 6699, 2020-03-26.
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The striking influence of oxophilicity differences in heterometallic Mo–Mn oxide cluster reactions with waterMason, Jarrett L⋅Mason, Jarrett L⋅Gupta, Ankur K⋅Gupta, Ankur K⋅McMahon, Abbey J⋅McMahon, Abbey J⋅Folluo, Carley N⋅Folluo, Carley N⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Jarrold, Caroline Chick and Jarrold, Caroline ChickThe Journal of Chemical Physics, vol. 152, (no. 5), pp. 054301, 20200207.
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2019
Eliminating Systematic Errors in DFT via Connectivity-Based Hierarchy: Accurate Bond Dissociation Energies of Biodiesel Methyl EstersDebnath, Sibali⋅Sengupta, Arkajyoti and Raghavachari, KrishnanThe journal of physical chemistry. A, vol. 123, (no. 16), pp. 3550, 2019-Apr-15.
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Energy Decomposition Analysis of Protein-Ligand Interactions Using Molecules-in-Molecules Fragmentation-Based MethodThapa, Bishnu⋅Thapa, Bishnu⋅Raghavachari, Krishnan and Raghavachari, KrishnanJournal of Chemical Information and Modeling, vol. 59, (no. 8), pp. 3484, 2019-07-29.
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Exploring Reaction Energy Profiles Using the Molecules-in-Molecules Fragmentation-Based ApproachGupta, Ankur Kumar⋅Gupta, Ankur Kumar⋅Thapa, Bishnu⋅Thapa, Bishnu⋅Raghavachari, Krishnan and Raghavachari, KrishnanJournal of chemical theory and computation, vol. 15, (no. 7), pp. 4002, 2019-Jun-05.
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G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to RadonChan, Bun⋅Chan, Bun⋅Karton, Amir⋅Karton, Amir⋅Raghavachari, Krishnan and Raghavachari, KrishnanJournal of Chemical Theory and Computation, 2019-07-09.
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Understanding the Origin of 2D Self-Assembly of Tricarbazole Macrocycles: An Integrated Quantum Mechanical/Molecular Dynamics StudyDebnath, Sibali⋅Debnath, Sibali⋅Yang, Jing⋅Yang, Jing⋅Ortoleva, Peter⋅Ortoleva, Peter⋅Raghavachari, Krishnan and Raghavachari, KrishnanThe Journal of Physical Chemistry C, vol. 123, (no. 28), pp. 17623, 2019-07-18.
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Untangling Hydrogen Bond Networks with Ion Mobility Spectrometry and Quantum Chemical Calculations: A Case Study on H+XPGGBeckett, Daniel⋅Beckett, Daniel⋅El-Baba, Tarick J⋅El-Baba, Tarick J⋅Gilbert, Kevin⋅Gilbert, Kevin⋅Clemmer, David E⋅Clemmer, David E⋅Raghavachari, Krishnan and Raghavachari, KrishnanThe Journal of Physical Chemistry B, vol. 123, (no. 27), pp. 5741, 2019-07-11.
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2018
Accurate Thermochemistry for Organic Cations via Error Cancellation using Connectivity-Based HierarchyCollins, Eric M⋅Sengupta, Arkajyoti⋅AbuSalim, Deyaa I and Raghavachari, KrishnanThe journal of physical chemistry. A, vol. 122, (no. 6), pp. 1812, 2018-Feb-15.
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Allosteric Control of Photofoldamers for Selecting between Anion Regulation and Double-to-Single Helix SwitchingParks, Fred C⋅Parks, Fred C⋅Liu, Yun⋅Liu, Yun⋅Debnath, Sibali⋅Debnath, Sibali⋅Stutsman, Sydney R⋅Stutsman, Sydney R⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Flood, Amar H and Flood, Amar HJournal of the American Chemical Society, vol. 140, (no. 50), pp. 17723, 2018-Dec-19.
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Amphiphile self-assembly dynamics at the solution-solid interface reveal asymmetry in head/tail desorptionElectronic supplementary information (ESI) available: Details of experimental and computational methods. Supplementary data. See DOI: 10.1039/c8cc04465aCastillo, Henry D⋅Castillo, Henry D⋅Espinosa-Duran, John M⋅Espinosa-Duran, John M⋅Dobscha, James R⋅Dobscha, James R⋅Ashley, Daniel C⋅Ashley, Daniel C⋅Debnath, Sibali⋅Debnath, Sibali⋅Hirsch, Brandon E⋅Hirsch, Brandon E⋅Schrecke, Samantha R⋅Schrecke, Samantha R⋅Baik, Mu-Hyun⋅Baik, Mu-Hyun⋅Ortoleva, Peter J⋅Ortoleva, Peter J⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Flood, Amar H⋅Flood, Amar H⋅Tait, Steven L and Tait, Steven L(no. 72), pp. 179, 20180906.
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Anion-Binding Macrocycles Operate Beyond the Electrostatic Regime: Interaction Distances MatterSengupta, Arkajyoti⋅Sengupta, Arkajyoti⋅Liu, Yun⋅Liu, Yun⋅Flood, Amar⋅Flood, Amar H⋅Raghavachari, Krishnan and Raghavachari, KrishnanChemistry - A European Journal, vol. 24, (no. 54), 2018-09-19.
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Assessment of Fragmentation Strategies for Large Proteins Using the Multilayer Molecules-in-Molecules ApproachThapa, Bishnu⋅Thapa, Bishnu⋅Beckett, Daniel⋅Beckett, Daniel⋅Jovan Jose, K. V⋅Jose, K V J⋅Raghavachari, Krishnan and Raghavachari, KrishnanJournal of Chemical Theory and Computation, vol. 14, (no. 3), Mar 13, 2018.
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Cooperative Formation of Icosahedral Proline Clusters from DimersJacobs, Alexander⋅Jacobs, Alexander⋅Jacobs, Alexander D⋅Jovan Jose, K⋅Jovan Jose, K V⋅Jovan Jose, K⋅Horness, Rachel⋅Horness, Rachel⋅Horness, Rachel⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Thielges, Megan⋅Thielges, Megan C⋅Thielges, Megan⋅Clemmer, David E⋅Clemmer, David and Clemmer, DavidJournal of The American Society for Mass Spectrometry, vol. 29, (no. 1), pp. 102, 20180100.
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Cover Feature: Anion‐Binding Macrocycles Operate Beyond the Electrostatic Regime: Interaction Distances Matter (Chem. Eur. J. 54/2018)Sengupta, Arkajyoti⋅Sengupta, Arkajyoti⋅Liu, Yun⋅Liu, Yun⋅Flood, Amar H⋅Flood, Amar H⋅Raghavachari, Krishnan and Raghavachari, KrishnanChemistry – A European Journal, vol. 24, (no. 54), pp. 14292, September 25, 2018.
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Electronic Energies Are Not Enough: An Ion Mobility-Aided, Quantum Chemical Benchmark Analysis of H + GPGG ConformersBeckett, Daniel⋅Beckett, Daniel⋅El-Baba, Tarick J⋅El-Baba, Tarick J⋅Clemmer, David E⋅Clemmer, David E⋅Raghavachari, Krishnan and Raghavachari, KrishnanJournal of chemical theory and computation, vol. 14, (no. 10), pp. 5418, 2018-Sep-21.
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Fragment-Based Approaches for Supramolecular Interaction Energies: Applications to Foldamers and Their Complexes with AnionsDebnath, Sibali⋅Sengupta, Arkajyoti⋅Jose, K V Jovan and Raghavachari, KrishnanJournal of chemical theory and computation, vol. 14, (no. 12), pp. 6239, 2018-Dec-11.
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Host–Host Interactions Control Self‐assembly and Switching of Triple and Double Decker Stacks of Tricarbazole Macrocycles Co‐assembled with anti‐Electrostatic Bisulfate DimersDobscha, James R⋅Dobscha, James R⋅Dobscha, James R⋅Debnath, Sibali⋅Debnath, Sibali⋅Debnath, Sibali⋅Fadler, Rachel E⋅Fadler, Rachel E⋅Fadler, Rachel E⋅Fatila, Elisabeth M⋅Fatila, Elisabeth M⋅Fatila, Elisabeth M⋅Pink, Maren⋅Pink, Maren⋅Pink, Maren⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Flood, Amar H⋅Flood, Amar H and Flood, Amar HChemistry – A European Journal, vol. 24, (no. 39), pp. 9852, July 11, 2018.
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Hydrogen evolution from water reactions with molybdenum sulfide cluster anionsTopolski, Josey E⋅Topolski, Josey E⋅Gupta, Ankur K⋅Gupta, Ankur K⋅Nickson, Kathleen A⋅Nickson, Kathleen A⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Jarrold, Caroline Chick and Jarrold, Caroline ChickInternational Journal of Mass Spectrometry, vol. 434, pp. 201, November 2018.
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Insight into ethylene interactions with molybdenum suboxide cluster anions from photoelectron spectra of chemifragmentsSchaugaard, Richard⋅Schaugaard, Richard⋅Topolski, Josey⋅Topolski, Josey⋅Ray, Manisha⋅Ray, Manisha⋅Raghavachari, Krishnan⋅Raghavachari, Krishnan⋅Jarrold, Caroline and Jarrold, CarolineJournal of Chemical Physics, vol. 148, (no. 5), 2018-02-07.
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