366 Publications (Page 1 of 15)
2024
Autobiography of Krishnan Raghavachari.
Raghavachari, Krishnan
The journal of physical chemistry. A, vol. 128, (no. 13), pp. 2526-2533, April 4, 2024. | Journal Article
 
Leveraging DFT and Molecular Fragmentation for Chemically Accurate pKa Prediction Using Machine Learning.
Sanchez, Alec JMaier, Sarah and Raghavachari, Krishnan
Journal of chemical information and modeling, vol. 64, (no. 3), pp. 712-723, February 12, 2024. | Journal Article
 
Solvent-Dependent Folding Behavior of a Helix-Forming Aryl-Triazole Foldamer.
Debnath, SibaliFlood, Amar H and Raghavachari, Krishnan
The journal of physical chemistry. B, vol. 128, (no. 7), pp. 1586-1594, February 22, 2024. | Journal Article
 
Stepping-Stone CBH: Benchmark and Application of a Multilayered Isodesmic-Based Correction Scheme.
Collins, Eric M and Raghavachari, Krishnan
Journal of chemical theory and computation, April 17, 2024. | Journal Article
 
Toward Post-Hartree-Fock Accuracy for Protein-Ligand Affinities Using the Molecules-in-Molecules Fragmentation-Based Method.
Gupta, Ankur KMaier, SarahThapa, Bishnu and Raghavachari, Krishnan
Journal of chemical theory and computation, March 26, 2024. | Journal Article
 
Toward Post-Hartree–Fock Accuracy for Protein–Ligand Affinities Using the Molecules-in-Molecules Fragmentation-Based Method
Gupta, Ankur KMaier, SarahThapa, Bishnu and Raghavachari, Krishnan
Journal of Chemical Theory and Computation, vol. 20, (no. 7), Apr 9, 2024. | Journal Article
2020
Aromatic Fragmentation Based on a Ring Overlap Scheme: An Algorithm for Large Polycyclic Aromatic Hydrocarbons Using the Molecules-in-Molecules Fragmentation-Based Method
Noffke, Benjamin WBeckett, DanielLi, Liang-Shi and Raghavachari, Krishnan
Journal of chemical theory and computation, vol. 16, (no. 4), pp. 2171, 2020-Apr-14. | Journal Article
 
G4 accuracy at DFT cost: unlocking accurate redox potentials for organic molecules using systematic error cancellation
Maier, SarahMaier, SarahThapa, BishnuThapa, BishnuRaghavachari, Krishnan and Raghavachari, Krishnan
Physical chemistry chemical physics : PCCP, vol. 22, (no. 8), pp. 4452, 2020-Feb-26. | Journal Article
 
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/c9cp06622e
Maier, SarahMaier, SarahThapa, BishnuThapa, BishnuRaghavachari, Krishnan and Raghavachari, Krishnan
(no. 8), pp. 4452, 20200226. | Journal Article
 
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/c9ob02466b
VanDenburgh, Katherine LVanDenburgh, Katherine LVanDenburgh, Katherine LVanDenburgh, Katherine LLiu, YunLiu, YunLiu, YunLiu, YunSadhukhan, TumpaSadhukhan, TumpaSadhukhan, TumpaSadhukhan, TumpaBenson, Christopher RBenson, Christopher RBenson, Christopher RBenson, Christopher RCox, Natalie MCox, Natalie MCox, Natalie MCox, Natalie MErbas-Cakmak, SundusErbas-Cakmak, SundusErbas-Cakmak, SundusErbas-Cakmak, SundusQiao, BoQiao, BoQiao, BoQiao, BoGao, XinfengGao, XinfengGao, XinfengGao, XinfengPink, MarenPink, MarenPink, MarenPink, MarenRaghavachari, KrishnanRaghavachari, KrishnanRaghavachari, KrishnanRaghavachari, KrishnanFlood, Amar HFlood, Amar HFlood, Amar H and Flood, Amar H
(no. 3), pp. 44, 20200122. | Journal Article
 
Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based Method
Thapa, BishnuThapa, BishnuErickson, JonErickson, JonRaghavachari, Krishnan and Raghavachari, Krishnan
Journal of chemical information and modeling, 2020-May-14. | Journal Article
 
Solution-Mediated Annealing Pathways Are Critical for Supramolecular Ordering of Complex Macrocycles at Surfaces
Castillo, Henry DCastillo, Henry DCastillo, Henry D.Castillo, Henry D.Yang, JingYang, JingYang, JingYang, JingDebnath, SibaliDebnath, SibaliDebnath, SibaliDebnath, SibaliDobscha, James RDobscha, James RDobscha, James R.Dobscha, James R.Trainor, Colleen Q.Trainor, Colleen QTrainor, Colleen Q.Trainor, Colleen QMortensen, Riley D.Mortensen, Riley DMortensen, Riley DMortensen, Riley D.Raghavachari, KrishnanRaghavachari, KrishnanRaghavachari, KrishnanRaghavachari, KrishnanFlood, Amar HFlood, Amar H.Flood, Amar HFlood, Amar H.Ortoleva, Peter J.Ortoleva, Peter JOrtoleva, Peter J.Ortoleva, Peter JTait, Steven L.Tait, Steven LTait, Steven L. and Tait, Steven L
The Journal of Physical Chemistry C, vol. 124, (no. 12), pp. 6699, 2020-03-26. | Journal Article
 
The striking influence of oxophilicity differences in heterometallic Mo–Mn oxide cluster reactions with water
Mason, Jarrett LMason, Jarrett LGupta, Ankur KGupta, Ankur KMcMahon, Abbey JMcMahon, Abbey JFolluo, Carley NFolluo, Carley NRaghavachari, KrishnanRaghavachari, KrishnanJarrold, Caroline Chick and Jarrold, Caroline Chick
The Journal of Chemical Physics, vol. 152, (no. 5), pp. 054301, 20200207. | Journal Article
2019
Eliminating Systematic Errors in DFT via Connectivity-Based Hierarchy: Accurate Bond Dissociation Energies of Biodiesel Methyl Esters
Debnath, SibaliSengupta, Arkajyoti and Raghavachari, Krishnan
The journal of physical chemistry. A, vol. 123, (no. 16), pp. 3550, 2019-Apr-15. | Journal Article
 
Energy Decomposition Analysis of Protein-Ligand Interactions Using Molecules-in-Molecules Fragmentation-Based Method
Thapa, BishnuThapa, BishnuRaghavachari, Krishnan and Raghavachari, Krishnan
Journal of Chemical Information and Modeling, vol. 59, (no. 8), pp. 3484, 2019-07-29. | Journal Article
 
Exploring Reaction Energy Profiles Using the Molecules-in-Molecules Fragmentation-Based Approach
Gupta, Ankur KumarGupta, Ankur KumarThapa, BishnuThapa, BishnuRaghavachari, Krishnan and Raghavachari, Krishnan
Journal of chemical theory and computation, vol. 15, (no. 7), pp. 4002, 2019-Jun-05. | Journal Article
 
G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon
Chan, BunChan, BunKarton, AmirKarton, AmirRaghavachari, Krishnan and Raghavachari, Krishnan
Journal of Chemical Theory and Computation, 2019-07-09. | Journal Article
 
Understanding the Origin of 2D Self-Assembly of Tricarbazole Macrocycles: An Integrated Quantum Mechanical/Molecular Dynamics Study
Debnath, SibaliDebnath, SibaliYang, JingYang, JingOrtoleva, PeterOrtoleva, PeterRaghavachari, Krishnan and Raghavachari, Krishnan
The Journal of Physical Chemistry C, vol. 123, (no. 28), pp. 17623, 2019-07-18. | Journal Article
 
Untangling Hydrogen Bond Networks with Ion Mobility Spectrometry and Quantum Chemical Calculations: A Case Study on H+XPGG
Beckett, DanielBeckett, DanielEl-Baba, Tarick JEl-Baba, Tarick JGilbert, KevinGilbert, KevinClemmer, David EClemmer, David ERaghavachari, Krishnan and Raghavachari, Krishnan
The Journal of Physical Chemistry B, vol. 123, (no. 27), pp. 5741, 2019-07-11. | Journal Article
2018
Accurate Thermochemistry for Organic Cations via Error Cancellation using Connectivity-Based Hierarchy
Collins, Eric MSengupta, ArkajyotiAbuSalim, Deyaa I and Raghavachari, Krishnan
The journal of physical chemistry. A, vol. 122, (no. 6), pp. 1812, 2018-Feb-15. | Journal Article
 
Allosteric Control of Photofoldamers for Selecting between Anion Regulation and Double-to-Single Helix Switching
Parks, Fred CParks, Fred CLiu, YunLiu, YunDebnath, SibaliDebnath, SibaliStutsman, Sydney RStutsman, Sydney RRaghavachari, KrishnanRaghavachari, KrishnanFlood, Amar H and Flood, Amar H
Journal of the American Chemical Society, vol. 140, (no. 50), pp. 17723, 2018-Dec-19. | Journal Article
 
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/c8cc04465a
Castillo, Henry DCastillo, Henry DEspinosa-Duran, John MEspinosa-Duran, John MDobscha, James RDobscha, James RAshley, Daniel CAshley, Daniel CDebnath, SibaliDebnath, SibaliHirsch, Brandon EHirsch, Brandon ESchrecke, Samantha RSchrecke, Samantha RBaik, Mu-HyunBaik, Mu-HyunOrtoleva, Peter JOrtoleva, Peter JRaghavachari, KrishnanRaghavachari, KrishnanFlood, Amar HFlood, Amar HTait, Steven L and Tait, Steven L
(no. 72), pp. 179, 20180906. | Journal Article
 
Anion-Binding Macrocycles Operate Beyond the Electrostatic Regime: Interaction Distances Matter
Sengupta, ArkajyotiSengupta, ArkajyotiLiu, YunLiu, YunFlood, AmarFlood, Amar HRaghavachari, Krishnan and Raghavachari, Krishnan
Chemistry - A European Journal, vol. 24, (no. 54), 2018-09-19. | Journal Article
 
Assessment of Fragmentation Strategies for Large Proteins Using the Multilayer Molecules-in-Molecules Approach
Thapa, BishnuThapa, BishnuBeckett, DanielBeckett, DanielJovan Jose, K. VJose, K V JRaghavachari, Krishnan and Raghavachari, Krishnan
Journal of Chemical Theory and Computation, vol. 14, (no. 3), Mar 13, 2018. | Journal Article
 
Cooperative Formation of Icosahedral Proline Clusters from Dimers
Jacobs, AlexanderJacobs, AlexanderJacobs, Alexander DJovan Jose, KJovan Jose, K VJovan Jose, KHorness, RachelHorness, RachelHorness, RachelRaghavachari, KrishnanRaghavachari, KrishnanRaghavachari, KrishnanThielges, MeganThielges, Megan CThielges, MeganClemmer, David EClemmer, David and Clemmer, David
Journal of The American Society for Mass Spectrometry, vol. 29, (no. 1), pp. 102, 20180100. | Journal Article