Manoj K. Kesharwani

发表

Probing the structural and electronic effects to stabilize nonplanar forms of thioamide derivatives: A computational study

Manoj K. Kesharwani, Bishwajit Ganguly, B. Ganguly, 2011, J. Comput. Chem..

The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory.

Manoj K. Kesharwani, Jan M. L. Martin, B. Brauer, 2016, Physical chemistry chemical physics : PCCP.

Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided?

Manoj K. Kesharwani, Jan M. L. Martin, B. Brauer, 2015, The journal of physical chemistry. A.

Explicitly correlated coupled cluster benchmarks with realistic-sized ligands for some late-transition metal reactions: basis sets convergence and performance of more approximate methods

Manoj K. Kesharwani, Jan M. L. Martin, 2014, Theoretical Chemistry Accounts.

Heats of formation of the amino acids re-examined by means of W1-F12 and W2-F12 theories

Manoj K. Kesharwani, Jan M. L. Martin, Li-Juan Yu, 2014, Theoretical Chemistry Accounts.

The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes.

Manoj K. Kesharwani, Jan M. L. Martin, Nitai Sylvetsky, 2017, The Journal of chemical physics.

Conventional and Explicitly Correlated ab Initio Benchmark Study on Water Clusters: Revision of the BEGDB and WATER27 Data Sets.

Manoj K. Kesharwani, Jan M. L. Martin, Nitai Sylvetsky, 2017, Journal of chemical theory and computation.

Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory.

Manoj K. Kesharwani, F. Neese, Jan M. L. Martin, 2015, Journal of chemical theory and computation.

Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions.

Manoj K. Kesharwani, Jan M. L. Martin, B. Brauer, 2014, Journal of chemical theory and computation.

The S66 Non-Covalent Interactions Benchmark Reconsidered Using Explicitly Correlated Methods Near the Basis Set Limit

Amir Karton, Manoj K. Kesharwani, Nitai Sylvetsky, 2017, 1712.09395.

Surprising Performance for Vibrational Frequencies of the Distinguishable Clusters with Singles and Doubles (DCSD) and MP2.5 Approximations

Manoj K. Kesharwani, Nitai Sylvetsky, Jan M.L. Martin, 2017 .

Receptor design and extraction of inorganic fluoride ion from aqueous medium.

Manoj K. Kesharwani, Amitava Das, B. Ganguly, 2011, Chemical communications.

Borazine as a sensor for fluoride ion: a computational and experimental study

Manoj K. Kesharwani, Amitava Das, B. Ganguly, 2011 .

The X40×10 Halogen Bonding Benchmark Revisited: Surprising Importance of (n-1)d Subvalence Correlation.

Manoj K. Kesharwani, Jan M. L. Martin, Nitai Sylvetsky, 2018, The journal of physical chemistry. A.

ZnII–2,2′:6′,2″-Terpyridine-Based Complex as Fluorescent Chemosensor for PPi, AMP and ADP

Manoj K. Kesharwani, Amitava Das, B. Ganguly, 2011 .

Synthetic and Theoretical Investigations on the Construction of Oxanorbornenes by a Michael Addition and Intramolecular Diels–Alder Furan Reaction

Manoj K. Kesharwani, B. Ganguly, S. Mobin, 2008 .

The aug-cc-pVnZ-F12 basis set family: Correlation consistent basis sets for explicitly correlated benchmark calculations on anions and noncovalent complexes.

Manoj K. Kesharwani, Jan M. L. Martin, Nitai Sylvetsky, 2017, The Journal of chemical physics.

Probing O-dealkylation and deamination aging processes in tabun-conjugated AChE: a computational study

Manoj K. Kesharwani, B. Ganguly, T. Bandyopadhyay, 2012, Theoretical Chemistry Accounts.

Comment on "Doubly hybrid density functional xDH-PBE0 from a parameter-free global hybrid model PBE0" [J. Chem. Phys. 136, 174103 (2012)].

Manoj K. Kesharwani, Jan M. L. Martin, S. Kozuch, 2015, The Journal of chemical physics.

Molecular interactions, proton exchange, and photoinduced processes prompted by an inclusion process and a [2]pseudorotaxane formation.

Manoj K. Kesharwani, Amitava Das, B. Ganguly, 2013, The Journal of organic chemistry.

An alternative approach: a highly selective dual responding fluoride sensor having active methylene group as binding site.

Manoj K. Kesharwani, Amitava Das, B. Ganguly, 2012, Organic & biomolecular chemistry.

MP2-F12 Basis Set Convergence for the S66 Noncovalent Interactions Benchmark: Transferability of the Complementary Auxiliary Basis Set (CABS)

Manoj K. Kesharwani, Jan M. L. Martin, Nitai Sylvetsky, 2017, 1705.01891.

Surprising Performance for Vibrational Frequencies of the Distinguishable Clusters with Singles and Doubles (DCSD) and MP2.5 Approximations

Manoj K. Kesharwani, Jan M. L. Martin, Nitai Sylvetsky, 2017, 1705.01889.

In silico studies toward the recognition of fluoride ion by substituted borazines.

Manoj K. Kesharwani, B. Ganguly, 2012, Journal of molecular graphics & modelling.

Hydrogen bonding interaction between active methylene hydrogen atoms and an anion as a binding motif for anion recognition: experimental studies and theoretical rationalization.

Manoj K. Kesharwani, Amitava Das, B. Ganguly, 2014, The journal of physical chemistry. A.

New copper(II) complexes with (Z)-N´-{(2-hydroxynapthalen-1-yl}methylene)acetohydrazide]: X-ray structure, Hirshfeld analysis, X-Band electron paramagnetic resonance spectra, TD-DFT calculations and superoxide dismutase mimetic activity

Manoj K. Kesharwani, J. Kästner, R. Butcher, 2020, Polyhedron.

Charge Distribution in Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Complexes: A Combined X-ray, XAS, XES, DFT, Mössbauer, and Catalysis Approach

Manoj K. Kesharwani, M. Bauer, M. Buchmeiser, 2020 .

Syntheses, structures and electrochemical properties of complexes of nickel(II) with triethylenetetramine and bidentate nitrogen donor co-ligands

Manoj K. Kesharwani, R. Patel, Anurag Singh, 2008 .

Ratiometric detection of Cr3+ and Hg2+ by a naphthalimide-rhodamine based fluorescent probe.

Manoj K. Kesharwani, Amitava Das, M. Conconi, 2012, Inorganic chemistry.

Anion recognition through hydrogen bonding by adamantane-dipyrromethane receptors

Manoj K. Kesharwani, B. Ganguly, B. Kojić-Prodić, 2010 .

Reaction Mechanism of Ring-Closing Metathesis with a Cationic Molybdenum Imido Alkylidene N-Heterocyclic Carbene Catalyst

Manoj K. Kesharwani, M. Buchmeiser, J. Kästner, 2020 .

In silico studies toward the recognition of fluoride ion by novel bicyclic diborane receptors and tuning through remote substituent effects

Manoj K. Kesharwani, B. Ganguly, Debashish Sahu, 2013, Theoretical Chemistry Accounts.

An experimental and theoretical study on the remarkable influence of protecting groups on the selectivity of addition of amines to vinyl sulfone-modified hex-2-enopyranosides.

Manoj K. Kesharwani, C. G. Suresh, B. Ganguly, 2010, The Journal of organic chemistry.

Origin of reversal of stereoselectivity for [4+2] cycloaddition reaction between cyclopentadiene and methyl methacrylate in the presence of the chloroloaluminate ionic liquid (1-ethyl-3-methyl-imidazolium chloride): in silico studies

Manoj K. Kesharwani, B. Ganguly, Debashish Sahu, 2014 .

Dipicrylamine as a colorimetric sensor for anions: experimental and computational study

Manoj K. Kesharwani, B. Ganguly, P. Paul, 2014 .

Folding and unfolding movements in a [2]pseudorotaxane.

Manoj K. Kesharwani, Amitava Das, N. N. Adarsh, 2011, The Journal of organic chemistry.

Rational design of a new class of polycyclic organic bases bearing two superbasic sites and their applications in the CO2 capture and activation process.

Manoj K. Kesharwani, B. Ganguly, Ajeet Singh, 2012, Chemical communications.

Chirality-induced spin polarization places symmetry constraints on biomolecular interactions

Manoj K. Kesharwani, E. Sitbon, R. Naaman, 2017, Proceedings of the National Academy of Sciences.

Hydrolysis and retro‐aldol cleavage of ethyl threo‐2‐(1‐adamantyl)‐3‐hydroxybutyrate: competing reactions

Manoj K. Kesharwani, B. Ganguly, N. Basarić, 2011 .

Differential binding of bispyridinium oxime drugs with acetylcholinesterase

Manoj K. Kesharwani, B. Ganguly, A. Das, 2010, Acta Pharmacologica Sinica.

Solvolysis process of organophosphorus compound P-[2-(dimethylamino)ethyl]-N,N-dimethylphosphonamidic fluoride with simple and α-nucleophiles: a DFT study

Manoj K. Kesharwani, B. Ganguly, T. Bandyopadhyay, 2010 .

In Silico Studies in Probing the Role of Kinetic and Structural Effects of Different Drugs for the Reactivation of Tabun-Inhibited AChE

Manoj K. Kesharwani, B. Ganguly, Rabindranath Lo, 2013, PloS one.

Benchmark ab Initio Conformational Energies for the Proteinogenic Amino Acids through Explicitly Correlated Methods. Assessment of Density Functional Methods.

Amir Karton, Manoj K. Kesharwani, Jan M L Martin, 2016, Journal of chemical theory and computation.

Do CCSD and approximate CCSD-F12 variants converge to the same basis set limits? The case of atomization energies.

Manoj K. Kesharwani, D. Tew, A. Köhn, 2018, The Journal of chemical physics.

The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations

Manoj K. Kesharwani, Kirk A. Peterson, Manoj Kumar Kesharwani, 2014, 1411.6827.

Assessment of CCSD(T)-F12 Approximations and Basis Sets for Harmonic Vibrational Frequencies.

Manoj K. Kesharwani, Jan M L Martin, Jan M. L. Martin, 2014, Journal of chemical theory and computation.

Remarkable effect of hydroxylamine anion towards the solvolysis of sarin: A DFT study

Manoj K. Kesharwani, B. Ganguly, T. Bandyopadhyay, 2010 .

Influence of Formamide on the Crystal Habit of LiF, NaCl, and KI: A DFT and Aqueous Solvent Model Study

Manoj K. Kesharwani, B. Ganguly, Ajeet Singh, 2009 .

Heats of formation of the amino acids re-examined by means of W 1F 12 and W 2F 12 theories

Manoj K. Kesharwani, Jan M. L. Martin, Li-Juan Yu, 2014 .

An alternative approach: a highly selective dual responding fluoride sensor having active methylene group as binding site.

Manoj K. Kesharwani, Amitava Das, B. Ganguly, 2012, Organic & biomolecular chemistry.

In silico study on aging and reactivation processes of tabun conjugated AChE

Manoj K. Kesharwani, B. Ganguly, Rabindranath Lo, 2015 .