List of works - Manoj K Kesharwani

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

scientific article published on 06 February 2012

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

scientific article published in January 2010

Anion recognition through hydrogen bonding by adamantane-dipyrromethane receptors

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

article

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

scientific article published on 11 December 2015

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

Chirality-induced spin polarization places symmetry constraints on biomolecular interactions

scientific article published on 22 February 2017

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

scientific article published on 01 November 2015

Conformational preference of glycinamide in solution: an answer derived from combined experimental and computational studies

scientific article published on 20 September 2013

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

scientific article

Differential binding of bispyridinium oxime drugs with acetylcholinesterase

scientific article published on 8 February 2010

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

scholarly article in RSC Advances, vol. 4 no. 95, 2014

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

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

scientific article

Folding and Unfolding Movements in a [2]Pseudorotaxane

scientific article published on 07 December 2010

Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?

article

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

article

Hydrogen Bonding Interaction between Active Methylene Hydrogen Atoms and an Anion as a Binding Motif for Anion Recognition: Experimental Studies and Theoretical Rationalization

scientific article published on 01 April 2014

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

In silico studies in probing the role of kinetic and structural effects of different drugs for the reactivation of tabun-inhibited AChE

scientific article (publication date: 2013)

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

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

scientific article published on 23 June 2012

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

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

MP2-F12 basis set convergence for the S66 noncovalent interactions benchmark: Transferability of the complementary auxiliary basis set (CABS)

article

Molecular Interactions, Proton Exchange, and Photoinduced Processes Prompted by an Inclusion Process and a [2]Pseudorotaxane Formation

scientific article published on 10 September 2013

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

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

Probing the influence of anomeric effects on the lithium ion affinity in 1,3-diaza systems: a computational study

scientific article published on October 2010

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

scientific article published on 11 April 2011

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

scientific article

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

scientific article published on 08 May 2012

Receptor design and extraction of inorganic fluoride ion from aqueous medium

scientific article published on 31 May 2011

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

Solvolysis of chemical warfare agent VX is more efficient with hydroxylamine anion: A computational study

scientific article published on 27 June 2009

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

article published in 2009

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

scientific article published on 31 July 2014

Surprising performance for vibrational frequencies of the distinguishable clusters with singles and doubles (DCSD) and MP2.5 approximations

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

scholarly article by Ram N. Patel et al published 28 May 2008 in Transition Metal Chemistry

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

article

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

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

scientific article published on 7 March 2016

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

scientific article published in February 2018

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

scientific article

List of works by Manoj K Kesharwani

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

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

Anion recognition through hydrogen bonding by adamantane-dipyrromethane receptors

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

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

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

Chirality-induced spin polarization places symmetry constraints on biomolecular interactions

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

Conformational preference of glycinamide in solution: an answer derived from combined experimental and computational studies

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

Differential binding of bispyridinium oxime drugs with acetylcholinesterase

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

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

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

Folding and Unfolding Movements in a [2]Pseudorotaxane

Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?

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

Hydrogen Bonding Interaction between Active Methylene Hydrogen Atoms and an Anion as a Binding Motif for Anion Recognition: Experimental Studies and Theoretical Rationalization

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

In silico studies in probing the role of kinetic and structural effects of different drugs for the reactivation of tabun-inhibited AChE

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

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

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

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

MP2-F12 basis set convergence for the S66 noncovalent interactions benchmark: Transferability of the complementary auxiliary basis set (CABS)

Molecular Interactions, Proton Exchange, and Photoinduced Processes Prompted by an Inclusion Process and a [2]Pseudorotaxane Formation

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

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

Probing the influence of anomeric effects on the lithium ion affinity in 1,3-diaza systems: a computational study

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

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

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

Receptor design and extraction of inorganic fluoride ion from aqueous medium

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

Solvolysis of chemical warfare agent VX is more efficient with hydroxylamine anion: A computational study

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

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

Surprising performance for vibrational frequencies of the distinguishable clusters with singles and doubles (DCSD) and MP2.5 approximations

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

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

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

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

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

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

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

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