| 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 | 686 | 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 | 582 | 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 | 343 | 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 | 252 | 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 | 189 | 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 | 134 | 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 | 131 | 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 | 105 | 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 | 77 | 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 | 75 | 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 | 66 | 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 | 59 | 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 | 53 | 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 | 52 | 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 | 52 | 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 | 47 | 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 | 45 | 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 | 45 | 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 | 43 | 2015 |
| Rational design of a new class of polycyclic organic bases bearing two superbasic sites and their applications in the CO 2 capture and activation process R Lo, A Singh, MK Kesharwani, B Ganguly Chemical Communications 48 (47), 5865-5867, 2012 | 27 | 2012 |
Jan M.L. MartinWeizmann OR NASA OR Texas OR Antwerp OR JerusalemVerified email at weizmann.ac.il
