Manoj Kumar Kesharwani
Manoj Kumar Kesharwani
Institute for Theoretical Chemistry, University of Stuttgart, Germany
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Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory
DG Liakos, M Sparta, MK Kesharwani, JML Martin, F Neese
Journal of Chemical Theory and Computation, 2015
Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided?
MK Kesharwani, B Brauer, JML Martin
The Journal of Physical Chemistry A 119 (9), 1701-1714, 2015
Ratiometric Detection of Cr3+ and Hg2+ by a Naphthalimide-Rhodamine Based Fluorescent Probe
P Mahato, S Saha, E Suresh, R Di Liddo, PP Parnigotto, MT Conconi, ...
Inorganic chemistry 51 (3), 1769-1777, 2012
The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory
B Brauer, MK Kesharwani, S Kozuch, JML Martin
Physical Chemistry Chemical Physics 18 (31), 20905-20925, 2016
Chirality-induced spin polarization places symmetry constraints on biomolecular interactions
A Kumar, E Capua, MK Kesharwani, JML Martin, E Sitbon, DH Waldeck, ...
Proceedings of the National Academy of Sciences 114 (10), 2474-2478, 2017
Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods
MK Kesharwani, A Karton, JML Martin
Journal of chemical theory and computation 12 (1), 444-454, 2016
Some observations on counterpoise corrections for explicitly correlated calculations on noncovalent interactions
B Brauer, MK Kesharwani, JML Martin
Journal of Chemical Theory and Computation 10 (9), 3791-3799, 2014
Conventional and explicitly correlated ab initio benchmark study on water clusters: Revision of the BEGDB and WATER27 data sets
D Manna, MK Kesharwani, N Sylvetsky, JML Martin
Journal of chemical theory and computation 13 (7), 3136-3152, 2017
The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations
KA Peterson, MK Kesharwani, JML Martin
Molecular Physics 113 (13-14), 1551-1558, 2015
Assessment of CCSD (T)-F12 approximations and basis sets for harmonic vibrational frequencies
JML Martin, MK Kesharwani
Journal of Chemical Theory and Computation 10 (5), 2085-2090, 2014
The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes
N Sylvetsky, MK Kesharwani, JML Martin
The Journal of Chemical Physics 147 (13), 2017
Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies
MK Kesharwani, N Sylvetsky, A Köhn, DP Tew, JML Martin
The Journal of chemical physics 149 (15), 2018
Receptor design and extraction of inorganic fluoride ion from aqueous medium
P Das, AK Mandal, MK Kesharwani, E Suresh, B Ganguly, A Das
Chemical Communications 47 (26), 7398-7400, 2011
The S66 non-covalent interactions benchmark reconsidered using explicitly correlated methods near the basis set limit
MK Kesharwani, A Karton, N Sylvetsky, JML Martin
Australian Journal of Chemistry 71 (4), 238-248, 2018
ZnII–2,2′:6′,2″‐Terpyridine‐Based Complex as Fluorescent Chemosensor for PPi, AMP and ADP
P Das, A Ghosh, MK Kesharwani, V Ramu, B Ganguly, A Das
European Journal of Inorganic Chemistry 2011 (20), 3050-3058, 2011
The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n–1)d Subvalence Correlation
MK Kesharwani, D Manna, N Sylvetsky, JML Martin
The Journal of Physical Chemistry A 122 (8), 2184-2197, 2018
Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories
A Karton, LJ Yu, MK Kesharwani, JML Martin
Isaiah Shavitt: A Memorial Festschrift from Theoretical Chemistry Accounts …, 2016
Folding and unfolding movements in a [2] pseudorotaxane
M Suresh, AK Mandal, MK Kesharwani, NN Adarsh, B Ganguly, ...
The Journal of Organic Chemistry 76 (1), 138-144, 2011
Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more …
MK Kesharwani, JML Martin
Thom H. Dunning, Jr. A Festschrift from Theoretical Chemistry Accounts, 233-246, 2015
Influence of formamide on the crystal habit of LiF, NaCl, and KI: a DFT and aqueous solvent model study
A Singh, MK Kesharwani, B Ganguly
Crystal Growth and Design 9 (1), 77-81, 2009
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