Bishnu Thapa
Bishnu Thapa
Research Scientist, Eli Lilly and Company
Bestätigte E-Mail-Adresse bei lilly.com
Titel
Zitiert von
Zitiert von
Jahr
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
992016
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
892015
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
372017
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
262016
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
242014
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
232017
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
202018
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
192005
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
162016
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
152018
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
132017
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
112014
Accurate pKa Evaluations for Complex Bio-Organic Molecules in Aqueous Media
B Thapa, K Raghavachari
Journal of Chemical Theory and Computation, 2019
82019
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
82018
Controlling Chemical Reactions by Short, Intense Mid-Infrared Laser Pulses: Comparison of Linear and Circularly Polarized Light in Simulations of ClCHO+ Fragmentation
X Shi, B Thapa, W Li, HB Schlegel
Journal of Physical Chemistry A 120 (7), 1120−1126, 2016
62016
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
52019
Computational Study of the Formation of C8, C5 and C4 Guanine:Lysine Adducts via Oxidation of Guanine by Sulfate Radical Anion
B Thapa, S Hebert, B Munk, C Burrows, HB Schlegel
Journal of Physical Chemistry A, 2019
42019
Molecular dynamics of methylamine, methanol, and methyl fluoride cations in intense 7 micron laser fields
B Thapa, HB Schlegel
The Journal of Physical Chemistry A 118 (43), 10067-10072, 2014
42014
Molecular dynamics of methanol cation (CH3OH+) in strong fields: Comparison of 800nm and 7μm laser fields
B Thapa, HB Schlegel
Chemical Physics Letters 610, 219-222, 2014
42014
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
32019
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