Krishnan Raghavachari

Publication Activity (10 Years)

Years Active: 2017-2024
Publications (10 Years): 63

Top Topics

Density Functional Theory

Machine Learning

Top Venues

Journal of chemical theory and computation

The journal of physical chemistry. A

Journal of chemical information and modeling

Journal of the American Chemical Society

This page only lists publications with an associated author ORCID identifier.

Publications

Ankur Kumar Gupta, Sarah Maier, Bishnu Thapa, Krishnan Raghavachari
Toward Post-Hartree-Fock Accuracy for Protein-Ligand Affinities Using the Molecules-in-Molecules Fragmentation-Based Method. Journal of chemical theory and computation 20 (7) (2024)
Sibali Debnath, Amar H Flood, Krishnan Raghavachari
Solvent-Dependent Folding Behavior of a Helix-Forming Aryl-Triazole Foldamer. The journal of physical chemistry. B (2024)
Alec J Sanchez, Sarah Maier, Krishnan Raghavachari
Leveraging DFT and Molecular Fragmentation for Chemically Accurate p K a Prediction Using Machine Learning. Journal of chemical information and modeling 64 (3) (2024)
Alec J Sanchez, Sarah Maier, Krishnan Raghavachari
Leveraging DFT and Molecular Fragmentation for Chemically Accurate p K a Prediction Using Machine Learning. Journal of chemical information and modeling (2024)
Alec J Sanchez, Sarah Maier, Krishnan Raghavachari
Leveraging DFT and Molecular Fragmentation for Chemically Accurate p K a Prediction Using Machine Learning. Journal of chemical information and modeling 64 (3) (2024)
Ankur Kumar Gupta, Sarah Maier, Bishnu Thapa, Krishnan Raghavachari
Toward Post-Hartree-Fock Accuracy for Protein-Ligand Affinities Using the Molecules-in-Molecules Fragmentation-Based Method. Journal of chemical theory and computation 20 (7) (2024)
Alec J Sanchez, Sarah Maier, Krishnan Raghavachari
Leveraging DFT and Molecular Fragmentation for Chemically Accurate p K a Prediction Using Machine Learning. Journal of chemical information and modeling 64 (3) (2024)
Alec J Sanchez, Sarah Maier, Krishnan Raghavachari
Leveraging DFT and Molecular Fragmentation for Chemically Accurate p K a Prediction Using Machine Learning. Journal of chemical information and modeling 64 (3) (2024)
Sibali Debnath, Amar H Flood, Krishnan Raghavachari
Solvent-Dependent Folding Behavior of a Helix-Forming Aryl-Triazole Foldamer. The journal of physical chemistry. B 128 (7) (2024)
Ankur Kumar Gupta, Sarah Maier, Bishnu Thapa, Krishnan Raghavachari
Toward Post-Hartree-Fock Accuracy for Protein-Ligand Affinities Using the Molecules-in-Molecules Fragmentation-Based Method. Journal of chemical theory and computation (2024)
Eric M Collins, Krishnan Raghavachari
Stepping-Stone CBH: Benchmark and Application of a Multilayered Isodesmic-Based Correction Scheme. Journal of chemical theory and computation 20 (9) (2024)
Eric M Collins, Krishnan Raghavachari
Stepping-Stone CBH: Benchmark and Application of a Multilayered Isodesmic-Based Correction Scheme. Journal of chemical theory and computation (2024)
Vikrant Tripathy, Amar H Flood, Krishnan Raghavachari
Accelerated Computer-Aided Screening of Optical Materials: Investigating the Potential of Δ-SCF Methods to Predict Emission Maxima of Large Dye Molecules. The journal of physical chemistry. A (2024)
Sruthy K Chandy, Krishnan Raghavachari
Accurate and Cost-Effective NMR Chemical Shift Predictions for Nucleic Acids Using a Molecules-in-Molecules Fragmentation-Based Method. Journal of chemical theory and computation (2023)
Ankur Kumar Gupta, Krishnan Raghavachari
Vibrational Analysis of Constrained Molecular Systems. The journal of physical chemistry. A (2023)
Daniel Beckett, Tarick J El-Baba, Zhichao Zhang, David E Clemmer, Krishnan Raghavachari
Tautomerization of H + KPGG: Entropic Consequences of Strong Hydrogen-Bond Networks in Peptides. The journal of physical chemistry. A (2023)
Sruthy K Chandy, Scott A Bowers, Krishnan Raghavachari, Liang-Shi Li
Structure Dependence of CO 2 Reduction Electrocatalyzed by Metal-Nanographene Complexes: A Computational Study. The journal of physical chemistry. A (2023)
Alketa Lutolli, Minwei Che, Fred C Parks, Krishnan Raghavachari, Amar H Flood
Cooperativity in Photofoldamer Chloride Double Helices Turned On with Sequences and Solvents, Around with Guests, and Off with Light. The Journal of organic chemistry (2023)
Krishnan Raghavachari, Sarah Maier, Eric M Collins, Sibali Debnath, Arkajyoti Sengupta
Approaching Coupled Cluster Accuracy with Density Functional Theory Using the Generalized Connectivity-Based Hierarchy. Journal of chemical theory and computation (2023)
Sarah Maier, Eric M Collins, Krishnan Raghavachari
Quantitative Prediction of Vertical Ionization Potentials from DFT via a Graph-Network-Based Delta Machine Learning Model Incorporating Electronic Descriptors. The journal of physical chemistry. A (2023)
Sibali Debnath, Krishnan Raghavachari
Investigating the Stacking Interactions Responsible for Driving 3D Self-Association of Tricarb Macrocycles. The journal of physical chemistry. A (2023)
Fredrik Edhborg, Axel Olesund, Vikrant Tripathy, Yang Wang, Tumpa Sadhukhan, Andrew H Olsson, Niels Bisballe, Krishnan Raghavachari, Bo W Laursen, Bo Albinsson, Amar H Flood
Triplet States of Cyanostar and Its Anion Complexes. The journal of physical chemistry. A (2023)
Vikrant Tripathy, Krishnan Raghavachari
EE-ONIOM-CT Method to Efficiently Account for the Missing Interactions in ONIOM: Energies and Analytic Gradients. Journal of chemical theory and computation (2023)
Ankur Kumar Gupta, Krishnan Raghavachari
Vibrational Analysis of Constrained Molecular Systems. The journal of physical chemistry. A 128 (1) (2023)
Eric M Collins, Krishnan Raghavachari
Interpretable Graph-Network-Based Machine Learning Models via Molecular Fragmentation. Journal of chemical theory and computation (2023)
Eric M Collins, Krishnan Raghavachari
Interpretable Graph-Network-Based Machine Learning Models via Molecular Fragmentation. Journal of chemical theory and computation 19 (10) (2023)
Sruthy K Chandy, Krishnan Raghavachari
MIM-ML: A Novel Quantum Chemical Fragment-Based Random Forest Model for Accurate Prediction of NMR Chemical Shifts of Nucleic Acids. Journal of chemical theory and computation (2023)
Fred C Parks, Edward G Sheetz, Sydney R Stutsman, Alketa Lutolli, Sibali Debnath, Krishnan Raghavachari, Amar H Flood
Revealing the Hidden Costs of Organization in Host-Guest Chemistry Using Chloride-Binding Foldamers and Their Solvent Dependence. Journal of the American Chemical Society 144 (3) (2022)
Sruthy K Chandy, Scott A Bowers, Minyang Yin, Lu Liu, Krishnan Raghavachari, Liang-Shi Li
Proton-Coupled, Low-Energy Pathway for Electrocatalytic CO 2 Reduction at Re(Diimine) Complexes with a Conjugated Pyrazinyl Moiety. Inorganic chemistry 61 (44) (2022)
Vikrant Tripathy, Nicholas J Mayhall, Krishnan Raghavachari
ONIOM Method with Charge Transfer Corrections (ONIOM-CT): Analytic Gradients and Benchmarking. Journal of chemical theory and computation 18 (10) (2022)
Ankur Kumar Gupta, Krishnan Raghavachari
Three-Dimensional Convolutional Neural Networks Utilizing Molecular Topological Features for Accurate Atomization Energy Predictions. Journal of chemical theory and computation 18 (4) (2022)
Zhongxian Fan, Yi Rong, Tumpa Sadhukhan, Shaoxia Liang, Wenqing Li, Zhanxiang Yuan, Zilin Zhu, Shunwen Guo, Shaomin Ji, Jinquan Wang, Rajesh Kushwaha, Samya Banerjee, Krishnan Raghavachari, Huaiyi Huang
Single-Cell Quantification of a Highly Biocompatible Dinuclear Iridium(III) Complex for Photocatalytic Cancer Therapy. Angewandte Chemie (International ed. in English) 61 (23) (2022)
Sarah Maier, Bishnu Thapa, Jon Erickson, Krishnan Raghavachari
Comparative assessment of QM-based and MM-based models for prediction of protein-ligand binding affinity trends. Physical chemistry chemical physics : PCCP 24 (23) (2022)
Eric M Collins, Krishnan Raghavachari
A Fragmentation-Based Graph Embedding Framework for QM/ML. The journal of physical chemistry. A 125 (31) (2021)
Ankur K Gupta, Benjamin C Gamoke, Krishnan Raghavachari
Interaction-Deletion: A Composite Energy Method for the Optimization of Molecular Systems Selectively Removing Specific Nonbonded Interactions. The journal of physical chemistry. A 125 (21) (2021)
Ayan Dhara, Tumpa Sadhukhan, Edward G Sheetz, Andrew H Olsson, Krishnan Raghavachari, Amar H Flood
Zero-Overlap Fluorophores for Fluorescent Studies at Any Concentration. Journal of the American Chemical Society 142 (28) (2020)
Sarah Maier, Bishnu Thapa, Krishnan Raghavachari
G4 accuracy at DFT cost: unlocking accurate redox potentials for organic molecules using systematic error cancellation. Physical chemistry chemical physics : PCCP 22 (8) (2020)
Seyyedamirhossein Hosseini, Bishnu Thapa, Maria J Medeiros, Erick M Pasciak, Michael A Pence, Eric B Twum, Jonathan A Karty, Xinfeng Gao, Krishnan Raghavachari, Dennis G Peters, Mohammad S Mubarak
Electrosynthesis of a Biaurone by Controlled Dimerization of Flavone: Mechanistic Insight and Large-Scale Application. The Journal of organic chemistry 85 (16) (2020)
Bishnu Thapa, Jon Erickson, Krishnan Raghavachari
Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs Using the Molecules-in-Molecules Fragmentation-Based Method. Journal of chemical information and modeling 60 (6) (2020)
Eric M Collins, Krishnan Raghavachari
Effective Molecular Descriptors for Chemical Accuracy at DFT Cost: Fragmentation, Error-Cancellation, and Machine Learning. Journal of chemical theory and computation 16 (8) (2020)
Benjamin W Noffke, Daniel Beckett, Liang-Shi Li, Krishnan Raghavachari
Aromatic Fragmentation Based on a Ring Overlap Scheme: An Algorithm for Large Polycyclic Aromatic Hydrocarbons Using the Molecules-in-Molecules Fragmentation-Based Method. Journal of chemical theory and computation 16 (4) (2020)
Tumpa Sadhukhan, Daniel Beckett, Bishnu Thapa, Krishnan Raghavachari
Coupling Constants, High Spin, and Broken Symmetry States of Organic Radicals: an Assessment of the Molecules-in-Molecules Fragmentation-Based Method. Journal of chemical theory and computation 15 (11) (2019)
Ankur K Gupta, Josey E Topolski, Kathleen A Nickson, Caroline Chick Jarrold, Krishnan Raghavachari
Mo Insertion into the H2 Bond in MoxSy- + H2 Reactions. The journal of physical chemistry. A 123 (33) (2019)
Bishnu Thapa, Krishnan Raghavachari
Energy Decomposition Analysis of Protein-Ligand Interactions Using Molecules-in-Molecules Fragmentation-Based Method. Journal of chemical information and modeling 59 (8) (2019)
Bishnu Thapa, Krishnan Raghavachari
Accurate pKa Evaluations for Complex Bio-Organic Molecules in Aqueous Media. Journal of chemical theory and computation 15 (11) (2019)
Ankur Kumar Gupta, Bishnu Thapa, Krishnan Raghavachari
Exploring Reaction Energy Profiles Using the Molecules-in-Molecules Fragmentation-Based Approach. Journal of chemical theory and computation 15 (7) (2019)
Daniel Beckett, Tarick J El-Baba, Kevin Gilbert, David E Clemmer, Krishnan Raghavachari
Untangling Hydrogen Bond Networks with Ion Mobility Spectrometry and Quantum Chemical Calculations: A Case Study on H+XPGG. The journal of physical chemistry. B 123 (27) (2019)
Sibali Debnath, Arkajyoti Sengupta, Krishnan Raghavachari
Eliminating Systematic Errors in DFT via Connectivity-Based Hierarchy: Accurate Bond Dissociation Energies of Biodiesel Methyl Esters. The journal of physical chemistry. A 123 (16) (2019)
Bun Chan, Amir Karton, Krishnan Raghavachari
G4(MP2)-XK: A Variant of the G4(MP2)-6X Composite Method with Expanded Applicability for Main-Group Elements up to Radon. Journal of chemical theory and computation 15 (8) (2019)
Sibali Debnath, Arkajyoti Sengupta, K V Jovan Jose, Krishnan Raghavachari
Fragment-Based Approaches for Supramolecular Interaction Energies: Applications to Foldamers and Their Complexes with Anions. Journal of chemical theory and computation 14 (12) (2018)
Bishnu Thapa, Daniel Beckett, K V Jovan Jose, Krishnan Raghavachari
Assessment of Fragmentation Strategies for Large Proteins Using the Multilayer Molecules-in-Molecules Approach. Journal of chemical theory and computation 14 (3) (2018)
Richard Schaugaard, Caroline Chick Jarrold, Krishnan Raghavachari
Mechanistic Role of Two-State Reactivity in a Molecular MoS2 Edge-Site Analogue for Hydrogen Evolution Electrocatalysis. Inorganic chemistry 57 (15) (2018)
Fred C Parks, Yun Liu, Sibali Debnath, Sydney R Stutsman, Krishnan Raghavachari, Amar H Flood
Allosteric Control of Photofoldamers for Selecting between Anion Regulation and Double-to-Single Helix Switching. Journal of the American Chemical Society 140 (50) (2018)
Richard N Schaugaard, Krishnan Raghavachari, Liang-Shi Li
Redox "Innocence" of Re(I) in Electrochemical CO2 Reduction Catalyzed by Nanographene-Re Complexes. Inorganic chemistry 57 (17) (2018)
Daniel Beckett, Tarick J El-Baba, David E Clemmer, Krishnan Raghavachari
Electronic Energies Are Not Enough: An Ion Mobility-Aided, Quantum Chemical Benchmark Analysis of H+GPGG Conformers. Journal of chemical theory and computation 14 (10) (2018)
Arkajyoti Sengupta, Yun Liu, Amar H Flood, Krishnan Raghavachari
Anion-Binding Macrocycles Operate Beyond the Electrostatic Regime: Interaction Distances Matter. Chemistry (Weinheim an der Bergstrasse, Germany) 24 (54) (2018)
Bishnu Thapa, Daniel Beckett, Jon Erickson, Krishnan Raghavachari
Theoretical Study of Protein-Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based Method. Journal of chemical theory and computation 14 (10) (2018)
Eric M Collins, Arkajyoti Sengupta, Deyaa I AbuSalim, Krishnan Raghavachari
Accurate Thermochemistry for Organic Cations via Error Cancellation using Connectivity-Based Hierarchy. The journal of physical chemistry. A 122 (6) (2018)
K V Jovan Jose, Krishnan Raghavachari
Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment. Journal of chemical theory and computation 13 (3) (2017)
Xiaoxiao Qiao, Qiqi Li, Richard N Schaugaard, Benjamin W Noffke, Yijun Liu, Dongping Li, Lu Liu, Krishnan Raghavachari, Liang-Shi Li
Well-Defined Nanographene-Rhenium Complex as an Efficient Electrocatalyst and Photocatalyst for Selective CO2 Reduction. Journal of the American Chemical Society 139 (11) (2017)
Arkajyoti Sengupta, Krishnan Raghavachari
Solving the Density Functional Conundrum: Elimination of Systematic Errors To Derive Accurate Reaction Enthalpies of Complex Organic Reactions. Organic letters 19 (10) (2017)
Corrine A Kumar, Arjun Saha, Krishnan Raghavachari
Bond Activation and Hydrogen Evolution from Water through Reactions with M3S4 (M = Mo, W) and W3S3 Anionic Clusters. The journal of physical chemistry. A 121 (8) (2017)
Manisha Ray, Richard N Schaugaard, Josey E Topolski, Jared O Kafader, Krishnan Raghavachari, Caroline Chick Jarrold
Molybdenum Oxide Cluster Anion Reactions with C2H4 and H2O: Cooperativity and Chemifragmentation. The journal of physical chemistry. A 122 (1) (2017)