| Density Functional Theory Calculation of pKa’s of Thiols in Aqueous Solution Using Explicit Water Molecules and the Polarizable Continuum Model B Thapa, HB Schlegel The Journal of Physical Chemistry A 120 (28), 5726−5735, 2016 | 188 | 2016 |
| Calculations of pKa’s and Redox Potentials of Nucleobases with Explicit Waters and Polarizable Continuum Solvation B Thapa, HB Schlegel The Journal of Physical Chemistry A 119 (21), 5134-5144, 2015 | 129 | 2015 |
| Improved p K a Prediction of Substituted Alcohols, Phenols, and Hydroperoxides in Aqueous Medium Using Density Functional Theory and a Cluster-Continuum Solvation Model B Thapa, HB Schlegel The Journal of Physical Chemistry A 121 (24), 4698–4706, 2017 | 88 | 2017 |
| Theoretical Calculation of pKa’s of Selenols in Aqueous Solution Using an Implicit Solvation Model and Explicit Water Molecules B Thapa, HB Schlegel The Journal of Physical Chemistry A 120 (44), 8916–8922, 2016 | 49 | 2016 |
| Theoretical Study of Protein–Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based Method B Thapa, D Beckett, J Erickson, K Raghavachari Journal of Chemical Theory and Computation, 2018 | 42 | 2018 |
| Computational Study of Oxidation of Guanine by Singlet Oxygen (1Δg) and Formation of Guanine:Lysine Cross-Links B Thapa, BH Munk, CJ Burrows, HB Schlegel Chemistry - A European Journal, DOI: 10.1002/chem.201700231, 2017 | 41 | 2017 |
| Accurate pKa Evaluations for Complex Bio-Organic Molecules in Aqueous Media B Thapa, K Raghavachari Journal of Chemical Theory and Computation, 2019 | 40 | 2019 |
| Energy Decomposition Analysis of Protein-Ligand Interactions Using Molecules-in-Molecules Fragmentation-Based Method B Thapa, K Raghavachari Journal of Chemical Information and Modeling, 2019 | 40 | 2019 |
| The Mechanisms of Rectification in Au|Molecule|Au Devices Based on Langmuir-Blodgett Monolayers of Iron(III) and Copper(II) Surfactants LD Wickramasinghe, S Mazumder, S Gonawala, MM Perera, H Baydoun, ... Angewandte Chemie International Edition in English 53 (52), 14462 –14467, 2014 | 36 | 2014 |
| Assessment of Fragmentation Strategies for Large Proteins Using the Multilayer Molecules-in-Molecules Approach B Thapa, D Beckett, KVJ Jose, K Raghavachari* Journal of Chemical Theory and Computation, 2018 | 33 | 2018 |
| Luminescence Differences between Two Complexes of Divalent Europium BA Corbin, JL Hovey, B Thapa, HB Schlegel*, MJ Allen* Journal of Organometallic Chemistry, https://doi.org/10.1016/j.jorganchem.201, 2017 | 32 | 2017 |
| Impacts and causes of land fragmentation, and lessons learned from land consolidation in South Asia SN Gajendra, BT Gopal, B Thapa Land use policy 22 (4), 358-372, 2005 | 25 | 2005 |
| Accurate and cost-effective NMR chemical shift predictions for proteins using a molecules-in- molecules fragmentation-based method KR Sruthy Chandy, Bishnu Thapa Physical Chemistry Chemical Physics, 2020 | 23 | 2020 |
| Computational Study of the Radical Mediated Mechanism of the Formation of C8, C5 and C4 Guanine:Lysine Adducts in Presence of the Benzophenone Photosensitizer B Thapa, BH Munk, CJ Burrows, HB Schlegel Chemical Research in Toxicology 29 (9), 1396–1409, 2016 | 21 | 2016 |
| Immobilization of an Amphiphilic Molecular Cobalt Catalyst on Carbon Black for Ligand-Assisted Water Oxidation H Baydoun, J Burdick, B Thapa, L Wickramasinghe, D Li, J Niklas, ... Inorganic Chemistry, 2018 | 18 | 2018 |
| G4 Accuracy at DFT Cost: Unlocking Accurate Redox Potentials for Organic Molecules using Systematic Error Cancellation S Maier, B Thapa, K Raghavachari Physical Chemistry Chemical Physics, 2020 | 15 | 2020 |
| Molecular Dynamics of Methanol Monocation (CH3OH+) in Strong Laser Fields B Thapa, HB Schlegel The Journal of Physical Chemistry A 118 (10), 1769-1776, 2014 | 14 | 2014 |
| Quantum Mechanical Investigation of Three-Dimensional Activity Cliffs using the Molecules-in-Molecules Fragmentation-Based Method B Thapa, J Erickson, K Raghavachari Journal of Chemical Information and Modeling, 2020 | 11 | 2020 |
| Direct Electrochemical Reduction of Acetochlor at Carbon and Silver Cathodes in Dimethylformamide AGC Petro, B Thapa, JA Karty, K Raghavachar, DG Peters Journal of The Electrochemical Society, 2020 | 10 | 2020 |
| Coupling Constants, High Spin, and Broken Symmetry States of Organic Radicals: An Assessment of the Molecules-in-Molecules Fragmentation-Based Method T Sadhukhan, D Beckett, B Thapa, K Raghavachari Journal of Chemical Theory and Computation, 2019 | 9 | 2019 |
H. Bernhard SchlegelchemistryVerified email at chem.wayne.edu
