V. Subramanian

Bader’s Theory of Atoms in Molecules (AIM) and its Applications to Chemical Bonding

2016

Electrophilicity-Based Charge Transfer Descriptor

2007

Electrophilicity index as a possible descriptor of biological activity

2004

Hydrogen Bonding without Borders:  An Atoms-in-Molecules Perspective

2006

Application of quantum chemical descriptor in quantitative structure activity and structure property relationship

2000

Intermolecular reactivity through the generalized philicity concept

2004

Comparison of Global Reactivity Descriptors Calculated Using Various Density Functionals: A QSAR Perspective

2009

Electrophilicity as a possible descriptor for toxicity prediction

2005

Achieving highly efficient CO₂ to CO electroreduction exceeding 300 mA cm⁻² with single-atom nickel electrocatalysts

2019

Stabilization of collagen using plant polyphenol: Role of catechin

2005

Multiphilic Descriptor for Chemical Reactivity and Selectivity

2007

Chemical Reactivity Profiles of Two Selected Polychlorinated Biphenyls

2003

DNA Cleavage by a Chromium(III) Complex

2000

Hydrogen Bonding in Phenol, Water, and Phenol−Water Clusters

2005

Molecular dynamics simulations to investigate polymer–polymer and polymer–metal oxide interactions

2006

Is the Fukui Function a Right Descriptor of Hard−Hard Interactions?

2004

Variation of electrophilicity during molecular vibrations and internal rotations

2005

Understanding the role of water during ionic liquid pretreatment of lignocellulose: co-solvent or anti-solvent?

2014

Analyzing Toxicity Through Electrophilicity

2006

Toxicity analysis of 33'44'5-pentachloro biphenyl through chemical reactivity and selectivity profiles

2004

On the Perturbation of the H-Bonding Interaction in Ethylene Glycol Clusters upon Hydration

2012

Group Philicity and Electrophilicity as Possible Descriptors for Modeling Ecotoxicity Applied to Chlorophenols

2006

Supramolecular Functionalization and Concomitant Enhancement in Properties of Au₂₅ Clusters

2013

Benzene−Water (BZW_<i>n</i>(<i>n</i>= 1 − 10)) Clusters

2009

Ab Initio and DFT Studies on Methanol−Water Clusters

2010

Stability and Reactivity of All-Metal Aromatic and Antiaromatic Systems in Light of the Principles of Maximum Hardness and Minimum Polarizability

2005

Careful Scrutiny of the Philicity Concept

2006

Solvent Effects and Chemical Reactivity

2009

Effect of solvation on the condensed Fukui function and the generalized philicity index

2003

Synthesis, characterization and DNA-binding properties of rac-[Ru(5,6-dmp)2(dppz)]2+ – Enantiopreferential DNA binding and co-ligand promoted exciton coupling

2005

Where to bind in buckybowls? The dilemma of a metal ion

2012

QSPR models for polychlorinated biphenyls: n-Octanol/water partition coefficient

2005

Chemical reactivity and selectivity using Fukui functions: basis set and population scheme dependence in the framework of B3LYP theory

2002

Mercuric chloride, a redetermination

1980

Effect of electric field on the global and local reactivity indices

2003

Effect of graphene oxide on the conformational transitions of amyloid beta peptide: A molecular dynamics simulation study

2015

DNA/protein interaction and cytotoxic activity of imidazole terpyridine derived Cu(<scp>ii</scp>)/Zn(<scp>ii</scp>) metal complexes

2014

Au₂₂Ir₃(PET)₁₈: An Unusual Alloy Cluster through Intercluster Reaction

2017

Can boron antisites of BNNTs be an efficient metal-free catalyst for nitrogen fixation? – A DFT investigation

2017

Bader's and Reactivity Descriptors' Analysis of DNA Base Pairs

2004

Electrocatalytic Reduction of CO₂ to Ethylene by Molecular Cu‐Complex Immobilized on Graphitized Mesoporous Carbon

2020

Investigation on interaction of tannic acid with type I collagen and its effect on thermal, enzymatic, and conformational stability for tissue engineering applications

2013

p<i>K</i>_a Prediction Using Group Philicity

2006

Effect of coordinated ligands on antiproliferative activity and DNA cleavage property of three mononuclear Cu(II)-terpyridine complexes

2012

Toxicity analysis of benzidine through chemical reactivity and selectivity profiles: a DFT approach

2003

Hydrogen storage capacity of alkali and alkaline earth metal ions doped carbon based materials: A DFT study

2014

Effect of Curvature on the α-Helix Breaking Tendency of Carbon Based Nanomaterials

2011

A Theoretical Study on the Design, Structure, and Electronic Properties of Novel Forms of Graphynes

2016

Molecular modeling and atomistic simulation strategies to determine surface properties of perfluorinated homopolymers and their random copolymers

2006

Cp-Graphyne: A Low-Energy Graphyne Polymorph with Double Distorted Dirac Points

2017

Exploring Multifunctional Applications of Hexagonal Boron Arsenide Sheet: A DFT Study

2018

Theoretical Insights into the Role of Water in the Dissolution of Cellulose Using IL/Water Mixed Solvent Systems

2015

Toxicity analysis of polychlorinated dibenzofurans through global and local electrophilicities

2005

Computational Study on the Interaction of Modified Nucleobases with Graphene and Doped Graphenes

2014

Adhatoda Vasica attenuates inflammatory and hypoxic responses in preclinical mouse models: potential for repurposing in COVID-19-like conditions

2021

Tris(2‐benzimidazolylmethyl)amine‐Directed Synthesis of Single‐Atom Nickel Catalysts for Electrochemical CO Production from CO₂

2018

Bader's Electron Density Analysis of Hydrogen Bonding in Secondary Structural Elements of Protein

2007

Exploring the Changes in the Structure of α-Helical Peptides Adsorbed onto a Single Walled Carbon Nanotube Using Classical Molecular Dynamics Simulation

2010

Initial Hardness Response and Hardness Profiles in the Study of Woodward–Hoffmann Rules for Electrocyclizations

2008

Discovery of potent inhibitor for matrix metalloproteinase-9 by pharmacophore based modeling and dynamics simulation studies

2014

Chemical Reactivity Indices for the Complete Series of Chlorinated Benzenes:  Solvent Effect

2006

Synthesis of Unsymmetrical Substituted 1,4-Dihydropyridines through Thermal and Microwave Assisted [4+2] Cycloadditions of 1-Azadienes and Allenic Esters

2008

Molecular Structure, Reactivity, and Toxicity of the Complete Series of Chlorinated Benzenes

2005

White light emitting single polymer from aggregation enhanced emission: a strategy through supramolecular assembly

2015

Hydration Patterns of Graphene-Based Nanomaterials (GBNMs) Play a Major Role in the Stability of a Helical Protein: A Molecular Dynamics Simulation Study

2013

A conceptual DFT approach towards analysing toxicity

2005

Does a Stacked DNA Base Pair Hydrate Better than a Hydrogen-Bonded One?:  An ab Initio Study

2000

A Highly Selective Chemosensor for Cyanide Derived from a Formyl-Functionalized Phosphorescent Iridium(III) Complex

2016

Molecular mechanics and dynamics studies on the interaction of gallic acid with collagen-like peptides

2001

Formaldehyde decomposition through profiles of global reactivity indices

2005

Adsorption of Chlorobenzene onto (5,5) Armchair Single-Walled Carbon Nanotube and Graphene Sheet: Toxicity versus Adsorption Strength

2013

An atom counting strategy towards analyzing the biological activity of sex hormones

2007

Isomerism in Monolayer Protected Silver Cluster Ions: An Ion Mobility-Mass Spectrometry Approach

2017

Hydrogen Bonding in Protonated Water Clusters:  An Atoms-in-Molecules Perspective

2007

Are strong Brønsted acids necessarily strong Lewis acids?

2007

Structure and Stability of (NG)_<i>n</i>CN₃Be₃⁺ Clusters and Comparison with (NG)BeY^0/+

2013

A solution processable fluorene–fluorenone oligomer with aggregation induced emission enhancement

2013

Stacking Interactions in Benzene and Cytosine Dimers: From Molecular Electron Density Perspective

2005

Photophysical and electroluminescence properties of bis(2′,6′-difluoro-2,3′-bipyridinato-N,C4′)iridium(picolinate) complexes: effect of electron-withdrawing and electron-donating group substituents at the 4′ position of the pyridyl moiety of the cyclometalated ligand

2015

DFT study of some aliphatic amines using generalized philicity concept

2004

Defect Engineered Ternary Spinel: An Efficient Cathode for an Aqueous Rechargeable Zinc-Ion Battery of Long-Term Cyclability

2022

Aromaticity–Photovoltaic Property Relationship of Triphenylamine-Based D-π-A Dyes: Leads from DFT Calculations

2020

Triphenylamine based yellowish-orange light emitting organic dyes (donor–π–acceptor) for hybrid WLEDs and OLEDs: synthesis, characterization and theoretical study

2018

Interaction of nucleobases with silicon doped and defective silicon doped graphene and optical properties

2015

Rational Design of Carbazole- and Carboline-Based Ambipolar Host Materials for Blue Electrophosphorescence: A Density Functional Theory Study

2014

Chemical reactivity descriptor based aromaticity indices applied to <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" altimg="si8.gif" overflow="scroll"><mml:mrow><mml:msubsup><mml:mrow><mml:mtext>Al</mml:mtext></mml:mrow><mml:mn>4</mml:mn><mml:mrow><mml:mn>2</mml:mn><mml:mo>−</mml:mo></mml:mrow></mml:msubsup></mml:mrow></mml:math> and <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline" altimg="si9.gif" overflow="scroll"><mml:mrow><mml:msubsup><mml:mrow><mml:mtext>Al</mml:mtext></mml:mrow><mml:mn>4</mml:mn><mml:mrow><mml:mn>4</mml:mn><mml:mo>−</mml:mo></mml:mrow></mml:msubsup></mml:mrow></mml:math> systems

2005

Bifunctional Electrocatalytic Activity of Ordered Intermetallics Based on Pd and Sn

2020

Molecular Dynamics and Umbrella Sampling Study of Stabilizing Factors in Cyclic Peptide-Based Nanotubes

2012

Carbohydrate-Aromatic Interactions: The Role of Curvature on XH···π Interactions

2010

Release of soluble ICAM-5, a neuronal adhesion molecule, in acute encephalitis

2002

Novel Chemistry for the Selective Oxidation of Benzyl Alcohol by Graphene Oxide and N-Doped Graphene

2013

Computational design of high triplet energy host materials for phosphorescent blue emitters

2013

Improving the hydrogen storage capacity of metal organic framework by chemical functionalization

2012

Bonding, reactivity and aromaticity in the light of the multicenter indices

2008

An Electrophilicity Based Analysis of Toxicity of Aromatic Compounds Towards <i>Tetrahymena Pyriformis</i>

2005

Relationship between electrophilicity index, Hammett constant and nucleus-independent chemical shift

2005

Structure-based virtual screening of novel, high-affinity BRD4 inhibitors

2014

Interaction of Carbon Nanotube with Ethylene Glycol–Water Binary Mixture: A Molecular Dynamics and Density Functional Theory Investigation

2012

Bonding, aromaticity, and structure of trigonal dianion metal clusters

2009

Structure, Energetics, and Reactivity of Boric Acid Nanotubes: A Molecular Tailoring Approach

2008

Stereoselective Palladium-Catalyzed Synthesis of Indolines via Intramolecular Trapping of<i>N</i>-Ylides with Alkenes

2017

Characterization of Hydrogen Bonding: From van der Waals Interactions to Covalency

2006

Understanding proton capture and cation-induced dimerization of [Ag₂₉(BDT)₁₂]³⁻clusters by ion mobility mass spectrometry

2018

Coro-graphene and circumcoro-graphyne: novel two-dimensional materials with exciting electronic properties

2015

Theoretical design of core modified (oxa and thia) porphyrin based organic dyes with bridging thiophene linkers

2013

Hydrogen Peroxide Clusters:  The Role of Open Book Motif in Cage and Helical Structures

2006

Theoretical studies on the transport mechanism of 5-fluorouracil through cyclic peptide based nanotubes

2012

Studies on the structure, stability, and spectral signatures of hydride ion-water clusters

2011

Quantum chemical studies on polythiophenes containing heterocyclic substituents: Effect of structure on the band gap

2005

A new class of MPV type reduction in group 4 alkoxide complexes of salicylaldiminato ligands: Efficient catalysts for the ROP of lactides, epoxides and polymerization of ethylene

2014

Adsorption of hydrogen molecules on the alkali metal ion decorated boric acid clusters: A density functional theory investigation

2011

Studies on the Structure and Stability of Cyclic Peptide Based Nanotubes Using Oligomeric Approach: A Computational Chemistry Investigation

2010

Expedient synthesis of coumarin-coupled triazoles via ‘click chemistry’ leading to the formation of coumarin–triazole–sugar hybrids

2010

Structure and Stability of Water Chains (H₂O)_<i>n</i>,<i>n</i>= 5−20

2009

Novel saccharide–pyridine based gelators: selective gelation and diversity in superstructures

2009

Generalized Reaction Mechanism for the Selective Aerobic Oxidation of Aryl and Alkyl Alcohols over Nitrogen-Doped Graphene

2015

Interaction of collagen like peptides with gold nanosurfaces: a molecular dynamics investigation

2015

Molecular Dynamics Investigations on the Effect of <scp>d</scp> Amino Acid Substitution in a Triple-Helix Structure and the Stability of Collagen

2009

Structure and properties of polythiophene containing hetero aromatic side chains

2005

<i>Adhatoda vasica</i> rescues the hypoxia-dependent severe asthma symptoms and mitochondrial dysfunction

2021

Excited state C–N bond dissociation and cyclization of tri-aryl amine-based OLED materials: a theoretical investigation

2018

Bent Keto Form of Curcumin, Preferential Stabilization of Enol by Piperine, and Isomers of Curcumin∩Cyclodextrin Complexes: Insights from Ion Mobility Mass Spectrometry

2018

Computational realization of Dirac nodal point and Dirac nodal loop fermions in novel β-graphyne analogues

2018

Studies on the Encapsulation of Various Anions in Different Fullerenes Using Density Functional Theory Calculations and Born–Oppenheimer Molecular Dynamics Simulation

2011

Stepwise Hydration of Protonated Carbonic Acid: A Theoretical Study

2009

Role of Aspartic Acid in Collagen Structure and Stability:  A Molecular Dynamics Investigation

2006

FACE-selective fluorogenic cycloaddition reaction between coumarin azides and sugar terminal alkynes: an experimental and computational study

2011

C₆₀-Fullerene Binds with the ATP Binding Domain of Human DNA Topoiosmerase II Alpha

2011

Domino routes to substituted benzoindolizines: tandem reorganization of 1,3-dipolar cycloadducts of nitrones with allenic esters/ketones and alternative cycloaddition–palladium catalyzed cyclization pathway

2009

An atom counting and electrophilicity based QSTR approach

2007

Assessment of the importance of the solvent in the calculation of condensed Fukui function: a self-consistent reaction field calculation study

1999

Penetration of DNA into Mixed Monolayers of 1,3-Bis(salicylideneamino)propanechromium(III) Perchlorate and Octadecylamine at an Air/Water Interface

1999

Adsorption of collagen onto single walled carbon nanotubes: a molecular dynamics investigation

2011

Hydrogen bonding of DNA base pairs and information entropy: From molecular electron density perspective

2005

Synthesis, Characterization, and Binding of [Cr(naphen)(H2O)2]+ with DNA: Experimental and Modeling Study

2002

Substitution Effects of Diborane on the Interaction with Borazine (Inorganic Benzene)

2010

Enantiopreferential DNA Binding: [{(5,6-dmp)2Ru}2(μ-bpm)]4+ Induces a B-to-Z Conformational Change on DNA

2005

A Study of the Interaction of Cr(III) Complexes and Their Selective Binding with B-DNA: A Molecular Modeling Approach

2002

Michael Addition Based Chemodosimeter for Serum Creatinine Detection Using (<i>E</i>)-3-(Pyren-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one Chalcone

2018

Stereo-, Regio-, and Chemoselective [3 + 2]-Cycloaddition of (2<i>E</i>,4<i>E</i>)-Ethyl 5-(Phenylsulfonyl)penta-2,4-dienoate with Various Azomethine Ylides, Nitrones, and Nitrile Oxides: Synthesis of Pyrrolidine, Isoxazolidine, and Isoxazoline Derivatives and a Computational Study

2016

Self-assembly of a white-light emitting polymer with aggregation induced emission enhancement using simplified derivatives of tetraphenylethylene

2016

Photophysical and charge transport properties of pyrazolines

2015

Recognition of aromatic amino acids and proteins with<i>p</i>‐sulfonatocalix[4]arene – A luminescence and theoretical approach

2012

Structure and stability of cyclic peptide based nanotubes: a molecular dynamics study of the influence of amino acid composition

2012

White Light Emitting Polymers from a Luminogen with Local Polarity Induced Enhanced Emission

2014

Role of Length-Dependent Stability of Collagen-like Peptides

2008

Investigations on geometrical features in induced ordering of collagen by small molecules

2003

Theoretical Insights into the Role of Water Molecules in the Guanidinium-Based Protein Denaturation Process in Specific to Aromatic Amino Acids

2019

Using QSPR Models to Predict the Enthalpy of Vaporization of 209 Polychlorinated Biphenyl Congeners

2006

Destabilization of amyloid fibrils on interaction with MoS₂-based nanomaterials

2019

Experimental and Theoretical Investigations of Different Diketopyrrolopyrrole-Based Polymers

2018

Two Donor–One Acceptor Random Terpolymer Comprised of Diketopyrrolopyrrole Quaterthiophene with Various Donor π-Linkers for Organic Photovoltaic Application

2016

Computation of surface energy and surface segregation phenomena of perfluorinated copolymers and blends – A molecular modeling approach

2006

Gold-Induced Unfolding of Lysozyme: Toward the Formation of Luminescent Clusters

2017

3D‐QSAR and Docking Studies on the HEPT Derivatives of HIV‐1 Reverse Transcriptase

2011

Protecting group/halogen effect of N-glycosylamines on the self assembly of organogelator

2009

Vacancy defect assisted enhanced nitrogen fixation in boron nitride nanomaterials

2022

Performance of Force-Field- and Machine Learning-Based Scoring Functions in Ranking MAO-B Protein–Inhibitor Complexes in Relevance to Developing Parkinson’s Therapeutics

2020

Unraveling the Unbinding Pathways of Products Formed in Catalytic Reactions Involved in SIRT1–3: A Random Acceleration Molecular Dynamics Simulation Study

2019

Carbon flakes based metal organic frameworks for H₂, CH₄ and CO₂ gas storage: a GCMC simulation study

2018

Enhancement of Internal Motions of Lysozyme through Interaction with Gold Nanoclusters and its Optical Imaging

2014

Interaction of H2 with fragments of MOF-5 and its implications for the design and development of new MOFs: A computational study

2011

Structural Basis for the Varying Propensities of Different Amino Acids To Adopt the Collagen Conformation

2011

Electron Density Topography, NMR, and NBO Analysis of Water Clusters

2008

Molecular mechanics studies on polypropylene and polymethylmethacrylate polymers

2001

Design and synthesis of novel polyamine collector to recover iron values from iron ore slimes

2017

Role of Alkaline Earth Metal Cations in Improving the Hydrogen-Storage Capacity of Polyhydroxy Adamantane: A DFT Study

2016

An Atom Counting QSPR Protocol

2007

Is electrophilicity a kinetic or a thermodynamic concept

2006

Bowls, Balls and Sheets of Boric Acid Clusters:  The Role of Pentagon and Hexagon Motifs

2005

Interaction of benzidine with DNA: experimental and modelling studies

2001

Water catalyzed pyrolysis of oxygen functional groups of coal: A density functional theory investigation

2018

Length‐dependent stability of α‐helical peptide upon adsorption to single‐walled carbon nanotube

2012

Density functional studies on the hydrogen storage capacity of boranes and alanes based cages

2012

Molecular Dynamics Studies on Native, Loop-Contracted, and Metal Ion-Substituted Azurins

2010

Chemical reactivity analysis on 33′44′55′-hexa chlorobiphenyl—A DFT approach

2005

Applying polypharmacology approach for drug repurposing for SARS-CoV2

2022

Rational design of novel N-doped polyaromatic hydrocarbons as donors for the perylene based dye-sensitized solar cells

2020

Superprismane: A porous carbon allotrope

2018

Solvation of H₃O⁺ by Phenol:  Hydrogen Bonding vs π Complexation

2006

The role of solvent on the base stacking properties of the stacked cytosine dimer

1998

Unravelling the Structural Changes in α-Helical Peptides on Interaction with Convex, Concave, and Planar Surfaces of Boron-Nitride-Based Nanomaterials

2016

Design and synthesis of sugar-triazole based uracil appended sugar-imine derivatives – an application in DNA binding studies

2015

Design, synthesis and metal sensing studies of ether-linked bis-triazole derivatives

2015

Molecular dynamics simulation study on the interaction of collagen‐like peptides with gelatinase‐A (MMP‐2)

2013

Structure, stability and spectral signatures of monoprotic carborane acid–water clusters (CBWn, where n = 1–6)

2011

Philicity based site activation model towards understanding the Markovnikov regioselectivity rule

2006

Thermal stability of modified caseins

1997

Conductometric NOx sensor based on exfoliated two-dimensional layered MnPSe3

2021

Quantum chemical design of carbazole- and pyridoindole-based ambipolar host materials for blue phosphorescent OLEDs

2016

Influence of the size and charge of gold nanoclusters on complexation with siRNA: a molecular dynamics simulation study

2015

Studies on the Encapsulation of F^–in Single Walled Nanotubes of Different Chiralities Using Density Functional Theory Calculations and Car–Parrinello Molecular Dynamics Simulations

2012

The role of C–H...π interaction in the stabilization of benzene and adamantane clusters#

2012

Theoretical Study on the Complete Series of Chloroanilines

2006

Development of a force field for some copper(II) Schiff-base complexes

1997

Effect of Formulation and Process Variables on the Dissolution Profile of Naproxen Sodium from Tablets

1994

Multipolar triphenylamines: Effect of spectator donor-acceptor pair on intramolecular charge transfer interactions

2019

Design, synthesis and photophysical investigation of triphenylamine-bithiophene dyes as RGB emitters for white light applications

2018

Thermo Neutral S_N2 Reaction within Pristine and Stone–Wales Defective BNNTs and CNTs

2013

Alkylation of enolates: An electrophilicity perspective

2005

Effective removal of personal care product residues from aqueous media using hydrophobic deep eutectic solvents: Experimental and computational approach

2024

Molecular dynamic simulation studies on the effect of one residue chain staggering on the structure and stability of heterotrimeric collagen‐like peptides with interruption

2012

Interaction of Collagen with Carbon Nanotube: A Molecular Dynamics Investigation

2011

Chemical information insights into the series of chloroanisoles – A theoretical approach

2006

Application of quantum chemical descriptors in computational medicinal chemistry and chemoinformatics

2006

Density Functional Theoretical Investigation on Influence of Heterosubstitution and Benzannelation on the Thermal 6π Electrocyclization of <i>cis</i>-Cyclononatetraene

2005

Structure–optical, thermal properties studies on thiophene containing benzothiazole groups

2004

Ab initio potential energy surface of the Ne…CO complex

1999

Nitrogen Fixation at the Edges of Boron Nitride Nanomaterials: Synergy of Doping

2022

Unorthodox cascade reaction of arynes and <i>N</i>-nitrosamides leading to indazole scaffolds

2021

Guanidinium cation–water clusters

2018

The role of sulfur oxidation in controlling the electronic properties of sulfur-containing host molecules for phosphorescent organic light-emitting diodes

2017

Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors

2016

Ab initio and density functional theory (DFT) studies on triflic acid with water and protonated water clusters

2016

Highly clean and efficient enzymatic dehairing in green solvents

2016

Adsorption of guanidinium collectors on aluminosilicate minerals – a density functional study

2015

Effects of functionalization of carbon nanotubes on their dispersion in an ethylene glycol–water binary mixture – a molecular dynamics and ONIOM investigation

2014

Role of Encapsulation of Na⁺ and F^– Ions on the Diels–Alder Reactivity of C₃₂

2012

Role of Second Coordination Sphere Amino Acid Residues on the Proton Transfer Mechanism of Human Carbonic Anhydrase II (HCA II)

2010

An Atom Counting QSPR Protocol

2008

Chemical reactivity patterns of [n]paracyclophanes

2007

Computation of density of perfluoroalkyl methacrylates: a molecular modeling approach

2006

Benchmark studies on protonated benzene (BZH+) and water (Wn, n = 1–6) clusters: a comparison of hybrid DFT with MP2/CBS and CCSD(T)/CBS methods

2020

3D-QSAR studies on the biological activity of juvenile hormone mimetic compounds for Culex pipiens Larvae

2013

Density Functional Theory Studies on Ice Nanotubes

2011

A molecular dynamics analysis of ion pairs formed by lysine in collagen: Implication for collagen function and stability

2007

Electrophilicity as a Possible Descriptor of the Kinetic Behaviour

2005

Theoretical Prediction of ¹³C NMR Chemical Shifts of Polymers Using Oligomeric Approach

2003

Viscoelastic behavior of formaldehyde and basic chromium sulfate-crosslinked collagen

1999

Mechanistic Elucidation of the Structure and Reactivity of Bare and Hydride-Protected Ag₁₇⁺ Clusters

2019

Structure–properties relationship in diketopyrrolopyrrole based small molecules using functional terminal side chains via direct arylation: a joint experimental and theoretical study

2016

Offsetting the problem of charge trapping in white polymer light-emitting diodes using a fluorenone-based luminogen

2014

Stone–Wales Transformation in Double-Walled Carbon Nanotubes and the Role of Inner Tube

2012

Helix Forming Tendency of Valine Substituted Poly-Alanine: A Molecular Dynamics Investigation

2008

Density functional theory calculations on dipeptide–gallic acid interaction

2003

Synthesis, Structure and Band Gapof Novel Thiophene Based Conductive Polymers

2003

Free energy calculation for DNA bases in various solvents using Flory–Huggins theory

2001

BlockPaaS: Blockchain Platform as a Service

2023

Density functional theory studies on the Diels–Alder reaction of [3]dendralene with C60: an attractive approach for functionalization of fullerene

2012

Molecular Dynamics Study of Secretory Phospholipase A₂ of Russell’s Viper and Bovine Pancreatic Sources

2010

The Self-Assembly of Metaboric Acid Molecules into Bowls, Balls and Sheets

2008

Ab initio and density functional theory based studies on collagen triplets

2003

Quantification of reactive sites in DNA bases using condensed Fukui functions

2001

Solvent effect on DNA base stacked dimers: An isodensity polarizable continuum model approach

2001

Aging of vulcanizates of formulations for rubber seals

1998

Transition Metal Anchored Novel Holey Boron Nitride Analogues as Single‐Atom Catalysts for the Hydrogen Evolution Reaction

2024

Organocatalyzed Enantio- and Diastereoselective Formal Domino 1,3-Dipolar Cycloaddition/Rearrangement: Synthesis of Chiral Pyrrolo-thiazine-2-carbaldehydes

2024

Diastereoselective access to [4,4]-carbospirocycles: governance of thermodynamic enolates with an organocatalyst in vinylogous cascade annulation

2022

Conformational Changes of Protein upon Encapsulation of Noble Metal Clusters: An Investigation by Hydrogen/Deuterium Exchange Mass Spectrometry

2019

Fullerene based endohedral metallocenes

2012

An unusual oxidation of the imidazolyl ring in a cobalt terpyridyl complex: Crystal structure and photonuclease activity of the transformed cobalt terpyridyl complex

2012

Calculations on the Structure and Spectral Properties of Cytochrome <i>c</i>₅₅₁ Using DFT and ONIOM Methods

2011

ONIOM Calculation on Azurin: Effect of Metal Ion Substitutions

2009

DFT and machine learning guided investigation into the design of new dual-atom catalysts based on α-2 graphyne

2024

Cascade aryne insertion/vinylogous aldol reaction of vinyl-substituted β-keto/enol carbonyls

2022

Conveniently Synthesized Butterfly‐Shaped Bitriphenylenes and their Application in Solution‐Processed Organic Field‐Effect Transistor Devices

2020

Hydrogen bonding interaction of N5H with water: A first principle calculations

2019

Identification of an Electrostatic Ruler Motif for Sequence-Specific Binding of Collagenase to Collagen

2016

White electroluminescence from a single polymer system: phenothiazine derivatives as a red emissive dopant and polyfluorene as a blue host

2016

Design of medium band gap random terpolymers containing fluorene linked diketopyrrolopyrrole and thiophene co-monomers: an experimental and theoretical study

2015

Structure and stability of spiro-cyclic water clusters

2009

Atoms in molecules: Application to electronic structure of van der Waals complexes

1999

Studies on the electronic structure of titanium, zirconium and hafnium tetrachloride type molecules by the MS-X.alpha. method

1993

Ionization energy calculations of MCl4 (MTi, Zr and Hf)-type molecules by the MS Xα method

1991

A study on the mechanism of failure in keratin

1991

Biosilica and clove oil-modified banana fiber epoxy composites: mechanical, thermal, wear, and drilling performance with machine learning and RSM optimization

2025

Harnessing halogen bond donors for enhanced nitrogen reduction: a case study on metal-free boron nitride single-atom catalysts

2024

Assessment of Amyloid Forming Tendency of Peptide Sequences from Amyloid Beta and Tau Proteins Using Force-Field, Semi-Empirical, and Density Functional Theory Calculations

2021

Dioxin sensing properties of graphene and hexagonal boron nitride based van der Waals solids: a first-principles study

2016

Interaction of ethylene glycol–water clusters with aromatic surfaces

2013

Molecular dynamics simulations of retinoblastoma protein

2012

3D‐QSAR Studies on the Inhibitory Activity of Trimethoprim Analogues against <i>Escherichia coli</i> Dihydrofolate Reductase

2012

Interaction of Polyalanine <i>α</i>-Helix with Carbon Nanotube

2011

Role of twisting and sliding on the solvation of a stacked cytosine dimer: an ab initio study

2002

Electronic structure of Ne–H–Cl and Ne–Cl–H using the G1, G2 and MP4 methods

1998

Hardness profile of interaction of H–F with He, Ne and Ar: a density functional and MP2 calculation

1998

Comparative study of density functional theory and conventionalab initio methods: Electronic structure of Si2C cluster

1998

Adhesion of polyvinylalcohol cord and fabric to polychloroprene rubber in the presence of drybonding agents

1988

Transforming 2D azolium salts to 3D caged tertiary amines <i>via</i> stereoselective dearomative cascade annulation

2025

Design of Isoindigo-Based Small-Molecule Donors for Bulk Heterojunction Organic Solar Cell Applications in Combination with Nonfullerene Acceptors

2024

A Novel Quasi‐Planar Two‐dimensional Carbon Sulfide with Negative Poisson's Ratio and Dirac Fermions

2023

High throughput computational screening of tantalum based small metal clusters for nitrogen fixation

2021

Role of Graphitic Nitrogen and π‐Conjugated Functional Groups in Selective Oxidation of Alcohols: A DFT based Mechanistic Elucidation

2019

Interactions of thiol and alkoxy radical with coinage metal nanoclusters

2019

Co-operativity in non-covalent interactions in ternary complexes: a comprehensive electronic structure theory based investigation

2018

One hundred years of Lewis Chemical Bond!

2016

Quantitative Structure-Activity/Property/Toxicity Relationships through Conceptual Density Functional Theory-Based Reactivity Descriptors

2015

Mechanistic Studies on the pH-Controllable Hydrogenation of NAD⁺ by H₂ and Generation of H₂ from NADH by a Water-Soluble Biomimetic Iridium Complex

2012

Modeling Ecotoxicity as Applied to some Selected Aromatic Compounds

2011

An Easy Access to Novel Sugar-Based Spirooxindole-pyrrolidines or -pyrrolizidines through [3+2] Cycloaddition of Azomethine Ylides

2011

Toxicity of Halogen, Sulfur and Chlorinated Aromatic Compounds

2011

Hydration in Matrix Stabilization of Collagen Fibers: Relevance to Mechanistic Insight into Tanning

2003

Effect of host plant resistance and chemical control of the head bug, <i>Calocoris angustatus</i> Leth., on grain quality and seedling establishment in sorghum

1995

Fatigue of Cotton and Viscose Staple Yarns by Biaxial Rotation Over a Pin

1990

Normalized structure factors. I. Choice of scaling function

1982

Acetylene‐Mediated Borophosphene Dirac Materials as Efficient Anode Materials for Lithium‐Ion Batteries

2023

Interaction of amino acids, peptides, and proteins with two-dimensional carbon materials

2022

An Efficient Regioselective Preparation of Fulvestrant

2021

Scaffold-based Screening and Molecular Dynamics Simulation Study to Identify Two Structurally Related Phenolic Compounds as Potent MMP1 Inhibitors

2020

<i>Adhatoda Vasica</i> rescues the hypoxia dependent severe asthma symptoms and mitochondrial dysfunction

2020

Probing the effect of different graphitic nitrogen sites on the aerobic oxidation of thiols to disulfides: a DFT study

2017

Molecular mechanics and molecular dynamics study on azurin using extensible and systematic force field (ESFF)

2009

A semi-empirical quantum mechanical modeling study on the interaction of collagen-like peptides with polyphenolic molecules: An attempt to gain insights into vegetable tanning

2003

Synergistic effects of adsorption and interaction of DNA with mixed monolayers of anionic amphiphile and chromium(III) complexes

2002

Density functional calculations of Van der Waals clusters: NeN2+ as a case study

1997

SOIL FERTILITY UNDER CONTINUOUS ROTATIONAL CROPPING OF COTTON - PEARL MILLET IN A DRYLAND VERTISOL

1989

Rational Design of BN-Based Biphenylene Analogues as Single-Atom Catalysts for Electrochemical Nitrogen Reduction Reaction

ACS Applied Energy Materials · 1970 · journal article

Hydration Harmony in Choline Chloride/Pyruvic Acid Deep Eutectic Solvent: Insights from Molecular Dynamics

2025

A multi-staged triple bottom line framework and scenarios to improve sustainability of rice supply chains

2025

First-principles insights into biphenylene-based graphynes: promising novel two-dimensional carbon allotropes for thermoelectric applications

2025

Molecular Property Diagnostic Suite for COVID-19 (MPDSCOVID-19): an open-source disease-specific drug discovery portal

2024

Correction: Achieving highly efficient CO₂ to CO electroreduction exceeding 300 mA cm⁻² with single-atom nickel electrocatalysts

2023

Organocatalyzed Enantio- and Diastereoselective Domino [3+2]-Dipolar Cycloaddition: Synthesis of Chiral Pyrrorlo-thiazine-2-carbaldehydes and Dihydropyrrole-3-carbaldehydes

2023

Structure-aromaticity-spectroscopy relationship in conjugated polymers

2023

Studies on hydrogen storage in molecules, cages, clusters, and materials: A DFT study

2022

Two-acceptor one-donor random terpolymers comprising thiophene- and phenyl-capped diketopyrrolopyrrole for organic photovoltaics

2018

Analysis of the structure, bonding, aromaticity and existence of possible bond-stretch isomerism in trigonal anionic metal clusters, X[sub 3][sup −](X = Be,Mg,Ca)

2012

Nucleophilicity/Electrophilicity Excess in Analyzing Molecular Electronics

2005

Role of phenolics in the stabilization of collagen

2004

Molecular Mechanics Calculation of Titanium(IV) Schiff-Base Complexes

1998

Variable stars in the old galactic cluster M 67.

1988

MITIGATING THE ADVERSE EFFECT OF DROUGHT IN RAINFED BLACKGRAM

1985

Development of Cationic Enantioselective Domino Carbopalladation/C(sp ³ )–Pd Capture Using <i>N</i> -Tosylhydrazones as Diazo Precursors

2025

Enantioselective domino carbopalladation/Csp3-Pd capture using carbenes generated from N-tosylhydrazones: Access to chiral 3,3-disubstituted oxindoles bearing chiral quaternary carbon center

2025

TrustSim: A Decentralized Reputation and Trust Model Simulator

2022

A Concept Map based Teaching of Compiler Design for Undergraduate Students

2022

Hexyl dithiafulvalene (HDT) substituted bipyridine ancillary ligands for panchromatic sensitization

2021

Effect of Both Structural and Electronic Confinements on Interaction, Chemical Reactivity and Properties

2021

Adhatoda Vasica&amp;nbsp;attenuates inflammatory and hypoxic responses in preclinical&amp;nbsp;&amp;nbsp;mouse models: potential for repurposing in COVID-19-like conditions

2021

Adhatoda Vasica rescues the hypoxia dependent severe asthma symptoms and mitochondrial dysfunction

2020

Simplification of Compiler Design Course Teaching Using Concept Maps

2019

Nanoclusters of Cyanuric Acid

2017

Theoretical Design of Benzoselenadiazole Based Organic Donor Molecules for Solar Cell Applications

2016

Studies on Föster Resonance Energy Transfer in Blends of Thienylene Vinylenes for White Light Emitting Diodes

2010

ChemInform Abstract: Solvent Effects and Chemical Reactivity

2010

Molecular Orbital Calculations on Polythiophenes Containing Heterocyclic Substituents:  Effect of Structure on Electronic Transitions

2006

Role of Secondary Structure on the Stress Relaxation Processes in Rat Tail Tendon (RTT) Collagen Fibre

2001

Calculation of charge transfer energies and ionization potentials of MoS42− and WS42− complexes using the multiple scattering Xα method

1993

Nitrogenase Inspired Nitrogen Reduction on Mo/Fe-Modified Subunene: A Computational Exploration of Bio-Mimetic 2D Catalysis

2026

P03-01 Harnessing the power of AI to drive organ-level toxicity predictions

2025

Exploring the Reaction Surface of Cu(I) Transfer from Atx1 to Ccc2a Protein: A Theoretical Study

2025

Nozzle hole geometry on HCCI engines for improving emission - performance: A review

2025

Synthesis and Characterization of the Microwave Dielectric Properties of a (1-x) Li&lt;sub&gt;3&lt;/sub&gt;MgNbO&lt;sub&gt;5&lt;/sub&gt;–(x) Sr&lt;sub&gt;3&lt;/sub&gt;V&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;8&lt;/sub&gt; Composite for Antenna Application

2024

Molecular Electron Density and Electrostatic Potential and Their Applications

2024

CCDC 2294917: Experimental Crystal Structure Determination

2023

CCDC 2294980: Experimental Crystal Structure Determination

2023

CCDC 2294960: Experimental Crystal Structure Determination

2023

CCDC 2294915: Experimental Crystal Structure Determination

2023

CCDC 2294975: Experimental Crystal Structure Determination

2023

CCDC 2307921: Experimental Crystal Structure Determination

2023

CCDC 2214432: Experimental Crystal Structure Determination

2023

CCDC 2214436: Experimental Crystal Structure Determination

2023

Quantum Chemical Investigations on Functional Materials

2023

Structure-Aromaticity-Spectroscopy Relationship in Conjugated Polymers

2022

Global and Local Electrophilicities as Descriptors of Toxicity

2022

CCDC 2085118: Experimental Crystal Structure Determination

2022

CCDC 2052967: Experimental Crystal Structure Determination

2022

CCDC 2096230: Experimental Crystal Structure Determination

2022

CCDC 2096228: Experimental Crystal Structure Determination

2022

CCDC 2096229: Experimental Crystal Structure Determination

2022

CCDC 2096231: Experimental Crystal Structure Determination

2022

CCDC 2110971: Experimental Crystal Structure Determination

2022

CCDC 2110972: Experimental Crystal Structure Determination

2022

Additional file 2 of Adhatoda Vasica attenuates inflammatory and hypoxic responses in preclinical mouse models: potential for repurposing in COVID-19-like conditions

2021

Adhatoda Vasica: A Potential Ayurvedic Intervention Against COVID-19 Associated Impaired Immune Response and Hypoxia-Inflammation Phenotype

2020

CCDC 1836881: Experimental Crystal Structure Determination

2020

CCDC 1585776: Experimental Crystal Structure Determination

2020

CCDC 1836880: Experimental Crystal Structure Determination

2020

Frontispiece: Tris(2‐benzimidazolylmethyl)amine‐Directed Synthesis of Single‐Atom Nickel Catalysts for Electrochemical CO Production from CO₂

2018

Reply to the Comment on “Michael Addition Based Chemodosimeter for Serum Creatinine Detection Using (<i>E</i>)-3-(Pyren-2-yl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one Chalcone”

2018

CCDC 1812891: Experimental Crystal Structure Determination

2018

ChemInform Abstract: Stereo‐, Regio‐, and Chemoselective [3 + 2]‐Cycloaddition of (2E,4E)‐Ethyl 5‐(Phenylsulfonyl)penta‐2,4‐dienoate with Various Azomethine Ylides, Nitrones, and Nitrile Oxides: Synthesis of Pyrrolidine, Isoxazolidine, and Isoxazoline Derivatives and a Computational Study.

2016

CCDC 1435265: Experimental Crystal Structure Determination

2015

CCDC 1005716: Experimental Crystal Structure Determination

2015

Toxicity of Halogen, Sulfur and Chlorinated Aromatic Compounds

2013

Changes in the Conformation of <i>α</i>-Helical Peptides Adsorbed onto the Carbon Nanotube

2011

Crossover from Single-Step Tunneling to Multistep Hopping for Molecular Triplet Energy Transfer

2010

ChemInform Abstract: Domino Routes to Substituted Benzoindolizines: Tandem Reorganization of 1,3‐Dipolar Cycloadducts of Nitrones with Allenic Esters/Ketones and Alternative Cycloaddition—Palladium Catalyzed Cyclization Pathway.

2009

ChemInform Abstract: Structure and Stability of Water Chains (H₂O)_n, n = 5—20

2009

A Conceptual DFT Approach Towards Developing New QSTR Models

2007

Are Strong Bronsted Acids Necessarily Strong Lewis Acids?

2006

An Atom Counting QSPR Protocol

2006

Role of polyols (erythritol, xylitol and sorbitol) on the structural stabilization of collagen

2006

Molecular Dynamics Studies on Phenol-Water Clusters

2004

Li and H2 Diffusion in Carbon Nanotubes for Li-Batteries and Hydrogen Storage: A Predictive Model

2003

A chromium(III) complex of a long-chain Schiff base ligand

2001

Comparison of electronic structure of group IV A tetrahalides using MS-Xα calculations

1997

EFFECT OF LONGTERM MANURIAL ADDITION ON THE YIELD OF CROPS AND NUTRIENT AVAILABILITY UNDER RAINFED VERTISOL

1997

Force field calculation on the structure of transition metal complexes: Application to schiff-base complexes of Ti(IV)

1996

ChemInform Abstract: Studies on the Electronic Structure of MCl4 (M: Ti, Zr, Hf) Type Molecules by the MS‐Xα Method.

1993

Dispersion of Ultrafine Nickel Particles on Alumina Films and Their Behaviour in Oxygen and Hydrogen Atmospheres

1992

Adhesion of polyvinyl alcohol cord, and fabric to special purpose rubbers in the presence of HRH dry-bonding agents

1991

STUDIES ON NITROGEN AND PHOSPHORUS REQUIREMENT OF RAINFED CASTOR

1987

EFFECT OF ANTI-TRANSPIRANTS ON SOIL MOISTURE AND YIELD OF RAINFED COTTON

1984

Response of Rice to Foliar and Soil Application of Nitrogen.

1977