List of works - Ayan Datta

1,4-Dithiine—Puckered in the Gas Phase but Planar in Crystals: Role of Cooperativity

scientific article published on 25 June 2015

A charge transfer single crystal field effect transistor operating at low voltages

article

Aminoindolines versus Quinolines: Mechanistic Insights into the Reaction between 2-Aminobenzaldehydes and Terminal Alkynes in the Presence of Metals and Secondary Amines

scientific article published on 11 July 2012

An Azoaromatic Ligand as Four Electron Four Proton Reservoir: Catalytic Dehydrogenation of Alcohols by Its Zinc(II) Complex

scientific article published on 04 June 2018

An interplay of cooperativity between cation⋅⋅⋅π, anion⋅⋅⋅π and C-H⋅⋅⋅anion interactions

scientific article

Analysis of pseudo jahn-teller distortion based on natural bond orbital theory: Case study for silicene

scientific article published on 11 March 2019

Aromatic Superclusters from All-Metal Aromatic and Antiaromatic Monomers, [Al4]2-and [Al4]4-

scientific article published on 01 October 2006

Aromaticity in Stable Tiara Nickel Thiolates: Computational and Structural Analysis

scientific article published on 01 December 2005

Calculations find that tunneling plays a major role in the reductive elimination of methane from hydridomethylbis(trimethylphosphine)platinum: how to confirm this computational prediction experimentally

scientific article published on 12 February 2008

Calculations predict a large inverse H/D kinetic isotope effect on the rate of tunneling in the ring opening of cyclopropylcarbinyl radical

scientific article published in November 2009

Calculations predict rapid tunneling by carbon from the vibrational ground state in the ring opening of cyclopropylcarbinyl radical at cryogenic temperatures

scientific article published in May 2008

Can arsenates replace phosphates in natural biochemical processes? A computational study

scientific article published on 3 July 2013

Charge density analysis of two proton transfer complexes: Understanding hydrogen bonding and determination of in-crystal dipole moments

Charge-Transfer Complex Formation in Gelation: The Role of Solvent Molecules with Different Electron-Donating Capacities

scientific article published on 27 March 2014

Coexistence of Normal and Auxetic Behavior in a Thermally and Chemically Stable sp3 Nanothread: Poly[5]asterane.

scientific article published on 6 July 2017

Color Polymorphism: Understanding the Diverse Solid-State Packing and Color in Dimethyl-3,6-dichloro-2,5-dihydroxyterephthalate

scientific article published on 13 February 2014

Competing Magnetic Interactions in a Dinuclear Ni(II) Complex: Antiferromagnetic O−H···O Moiety and Ferromagnetic N3-Ligand

scientific article published on 01 January 2006

Computational Design of High Hydrogen Adsorption Efficiency in Molecular “Sulflower”

scientific article (publication date: March 2007)

Computational design of concomitant type-I and type-II porphyrin sensitized solar cells

scientific article

Conformational Preference in Heteroatomic Analogues of Ethane, H3X−YH3(X = B, Al; Y = N, P): Implications of Charge Transfer

scientific article published on 01 April 2006

Controlling electronic effects and intermolecular packing in contorted polyaromatic hydrocarbons (c-PAHs): towards high mobility field effect transistors

scientific article

Cooperative Interactions in Supramolecular Aggregates: Linear and Nonlinear Responses in Calix[4]arenes

article

Cooperativity in a New Role: Stabilization of the Ammonium Salts in the Solid State over Their H-Bonded Complexes in the Gas Phase

Degenerate intermolecular and intramolecular proton-transfer reactions: electronic structure of the transition states.

scientific article published in July 2009

Deoxygenation of nitrosoarene by N-heterocyclic carbene (NHC): an elusive Breslow-type intermediate bridging carbene and nitrene

scientific article published on 10 September 2020

Design and Applications of Noncanonical DNA Base Pairs

scientific article published on 16 December 2013

Designing Molecular Switches Based on DNA-Base Mispairing

scientific article published on 28 October 2010

Dipolar interactions and hydrogen bonding in supramolecular aggregates: understanding cooperative phenomena for 1st hyperpolarizability

scientific article published on 13 October 2006

Disentangling the liquid phase exfoliation of two-dimensional materials: an "in silico" perspective

scientific article published on 05 October 2020

Do Cation⋅⋅⋅π Interactions Always Need to be 1:1?

scientific article published on 20 January 2012

Dual Fluorescence in GFP Chromophore Analogues: Chemical Modulation of Charge Transfer and Proton Transfer Bands

scientific article published on 21 March 2016

Dynamical Effects along the Bifurcation Pathway Control Semibullvalene Formation in Deazetization Reactions

scientific article published on 9 January 2018

Effect of External Electric Field on H-Bonding and π-Stacking Interactions in Guanine Aggregates

scientific article published on 12 October 2012

Effects of Ancillary Ligands on Redox and Chemical Properties of Ruthenium Coordinated Azoaromatic Pincer

scientific article published on 12 September 2018

Effects of geminal methyl groups on the tunnelling rates in the ring opening of cyclopropylcarbinyl radical at cryogenic temperature

scientific article published on 23 March 2011

Electron and hole mobilities in polymorphs of benzene and naphthalene: Role of intermolecular interactions

article

Evidence of homo-FRET in quantum dot-dye heterostructured assembly

scientific article published on 01 April 2018

Exotic Physics and Chemistry of Two-Dimensional Phosphorus: Phosphorene

scientific article published on 9 June 2017

Experimental evidence for heavy-atom tunneling in the ring-opening of cyclopropylcarbinyl radical from intramolecular 12C/13C kinetic isotope effects.

scientific article published on September 2010

Exploring Ultrashort Hydrogen-Hydrogen Nonbonded Contacts in Constrained Molecular Cavities

scientific article published on 5 January 2017

Fluorescence from an H-aggregated naphthalenediimide based peptide: photophysical and computational investigation of this rare phenomenon

scientific article published in November 2015

Gauging the Nanotoxicity of h2D-C2N toward Single-Stranded DNA: An in Silico Molecular Simulation Approach

scientific article published on 3 April 2018

Gold(I)-Catalyzed Intramolecular Diels-Alder Reaction: Evolution of Trappable Intermediates via Asynchronous Transition States

scientific article published on 03 August 2018

Gold-Catalyzed Cross-Coupling Reactions: An Overview of Design Strategies, Mechanistic Studies, and Applications

scientific article published on 10 December 2019

High-Mobility Field Effect Transistors Based on Supramolecular Charge Transfer Nanofibres

article

Influence of Hofmeister I- on Tuning Optoelectronic Properties of Ampholytic Polythiophene by Varying pH and Conjugating with RNA.

scientific article

Janus all-cis-1,2,3,4,5,6-Hexafluorocyclohexane: A Molecular Motif for Aggregation-Induced Enhanced Polarization

scientific article published on 04 May 2016

Light Harvesting and Amplification of Emission of Donor Perylene-Acceptor Perylene Aggregates in Aqueous Medium

scientific article published on 01 March 2014

Magnetic Interactions in Layered Nickel Alkanethiolates

scholarly article by Neena Susan John et al published February 2007 in Journal of Physical Chemistry C

Mechanistic insights into the synergistic catalysis by Au(i), Ga(iii), and counterions in the Nakamura reaction

scientific article published on 01 July 2015

Metal Free Azide–Alkyne Click Reaction: Role of Substituents and Heavy Atom Tunneling

scientific article published on 19 August 2015

Modelling doped (Ni, Pd, Pt) sulfur–nitrolic systems as new motifs for storage of hydrogen

scientific article published on 05 October 2009

Molecular Balances Based on Aliphatic CH−π and Lone-Pair−π Interactions

scientific article published on 16 May 2012

Molecular designs for expanding the limits of ultralong C-C bonds and ultrashort HH non-bonded contacts

scientific article published on 19 November 2020

Molecular switching behavior in isosteric DNA base pairs

scientific article published on 20 February 2013

Negative Thermal Expansion Induced in Tri-graphene and T-graphene by the Rigid-Unit Modes

scientific article published in 2022

New examples of metalloaromatic Al-clusters: (Al4M4)Fe(CO)3(M = Li, Na and K) and (Al4M4)2Ni: rationalization for possible synthesis

scientific article published on 23 September 2005

Nonequimolar Mixture of Organic Acids and Bases: An Exception to the Rule of Thumb for Salt or Cocrystal

scientific article

Nonlinear Optical Properties in Calix[n]arenes: Orientation Effects of Monomers

scientific article published on 01 August 2005

Nonlocal Electronic Distribution in Metallic Clusters: A Critical Examination of Aromatic Stabilization

scientific article published on 01 March 2007

Novel Tetradentate Phosphonate Ligand Based Bioinspired Co-Metal–Organic Frameworks: Robust Electrocatalyst for the Hydrogen Evolution Reaction in Different Mediums

scientific article published in 2021

Odd−Even Oscillations in First Hyperpolarizability of Dipolar Chromophores: Role of Conformations of Spacers

scientific article published on 01 May 2005

Paradoxical design of a serendipitous pyrazolate bridging mode: a pragmatic strategy for inducing ineluctable ferromagnetic coupling

scientific article published on 30 September 2020

Pattern Formation Due to Fluorination on Graphene Fragments: Structures, Hopping Behavior, and Magnetic Properties

scientific article published on 06 February 2013

Polymorphism Dependent 9-Phosphoanthracene Derivative Exhibiting Thermally Activated Delayed Fluorescence: A Computational Investigation

scientific article published on 17 December 2020

Preparation of multi-coloured different sized fluorescent gold clusters from blue to NIR, structural analysis of the blue emitting Au7 cluster, and cell-imaging by the NIR gold cluster.

scientific article published on February 2015

Pronounced Tunneling Effect of Proton Transfer in Thiotropolone at Room Temperature: A Reply

scientific article published on 10 July 2013

Pseudo-Jahn-Teller Distortion in Two-Dimensional Phosphorus: Origin of Black and Blue Phases of Phosphorene and Band Gap Modulation by Molecular Charge Transfer

scientific article published on 18 March 2016

Pt/Co<sub>3</sub>O<sub>4</sub> Surpasses Benchmark Pt/C: An Approach Toward Next Generation Hydrogen Evolution Electrocatalyst

scientific article published in 2019

Quantifying Aromaticity at the Molecular and Supramolecular Limits: Comparing Homonuclear, Heteronuclear, and H-Bonded Systems

scientific article published on 01 January 2006

Rationalization of the π−σ (Anti)aromaticity in All Metal Molecular Clusters

scientific article published on 01 September 2005

Remote Functionalization through Symmetric or Asymmetric Substitutions Control the Pathway of Intermolecular Singlet Fission

scientific article published on 26 August 2019

Role of Heavy Atom Tunneling in Myers–Saito Cyclization of Cyclic Enyne-Cumulene Systems

scientific article published on 28 January 2016

Role of Quantum Mechanical Tunneling on the γ-Effect of Silicon on Carbenes in 3-Trimethylsilylcyclobutylidene

scientific article published on 24 February 2014

Stable Transition Metal Complexes of an All-Metal Antiaromatic Molecule (Al4Li4): Role of Complexations

scientific article published on 01 March 2005

Strain Control: Reversible H2 Activation and H2/D2 Exchange in Pt Complexes

scientific article published on 09 March 2016

Structure and Electronic Properties of Unnatural Base Pairs: The Role of Dispersion Interactions

scientific article

Structures and chemical properties of silicene: unlike graphene

scientific article

Structures and electronic properties of silicene clusters: a promising material for FET and hydrogen storage

scientific article published on 28 February 2011

Structures of Nucleobases Trapped within Au Triangles and Its Effects on Hydrogen Bonding in Base Pairs of DNA

scientific article published on 01 September 2006

Synthesis, structure, and transformation studies in a family of inorganic-organic hybrid framework structures based on indium

scientific article published in December 2009

The role of N7 protonation of guanine in determining the structure, stability and function of RNA base pairs.

scientific article published on 18 September 2015

Tip enhanced Raman spectroscopy (TERS) as a probe for the buckling distortion in silicene.

scientific article published on 2 May 2013

Topochemical Transformations of CaX2(X=C, Si, Ge) to Form Free-Standing Two-Dimensional Materials

scientific article published on 06 November 2015

Transforming atmospheric CO2 into alternative fuels: a metal-free approach under ambient conditions

scientific article published on 30 November 2018

Transition-State-like Planar Structures for Amine Inversion with Ultralong C-C Bonds in Diamino-o-carborane and Diamino-o-dodecahedron

scientific article published on 04 March 2020

Tunneling Assists the 1,2-Hydrogen Shift in N-Heterocyclic Carbenes

scientific article published on 09 July 2014

Tunneling Control: Competition between 6π-Electrocyclization and [1,5]H-Sigmatropic Shift Reactions in Tetrahydro-1H-cyclobuta[e]indene Derivatives

scientific article published on 16 January 2017

Tunneling Governs Intramolecular Proton Transfer in Thiotropolone at Room Temperature

scientific article published on 15 August 2012

Two-Dimensional Graphene-Gold Interfaces Serve as Robust Templates for Dielectric Capacitors

scientific article published on 15 September 2017

Understanding Thermal and Photochemical Aryl-Aryl Cross-Coupling by the AuI /AuIII Redox Couple

scientific article published on 20 August 2018

Understanding the Mechanisms of Unusually Fast HH, CH, and CC Bond Reductive Eliminations from Gold(III) Complexes

scientific article published on 15 September 2014

Understanding the Reactivity of CO3·- and NO2· Radicals toward S-Containing and Aromatic Amino Acids.

scientific article published on 19 July 2017

Visible light driven efficient metal free single atom catalyst supported on nanoporous carbon nitride for nitrogen fixation

scientific article published on 29 May 2019

Visible-Light-Mediated Excited State Relaxation in Semi-Synthetic Genetic Alphabet: d5SICS and dNaM.

scientific article published on 4 July 2017

What Stabilizes the LinPn Inorganic Double Helices?

scientific article published on 13 March 2013

What Sustains the Unnatural Base Pairs (UBPs) with No Hydrogen Bonds

scientific article published on 28 April 2015

Why Does Substitution of Thymine by 6-Ethynylpyridone Increase the Thermostability of DNA Double Helices?

scientific article published on 09 June 2014

List of works by Ayan Datta

1,4-Dithiine—Puckered in the Gas Phase but Planar in Crystals: Role of Cooperativity

A charge transfer single crystal field effect transistor operating at low voltages

Aminoindolines versus Quinolines: Mechanistic Insights into the Reaction between 2-Aminobenzaldehydes and Terminal Alkynes in the Presence of Metals and Secondary Amines

An Azoaromatic Ligand as Four Electron Four Proton Reservoir: Catalytic Dehydrogenation of Alcohols by Its Zinc(II) Complex

An interplay of cooperativity between cation⋅⋅⋅π, anion⋅⋅⋅π and C-H⋅⋅⋅anion interactions

Analysis of pseudo jahn-teller distortion based on natural bond orbital theory: Case study for silicene

Aromatic Superclusters from All-Metal Aromatic and Antiaromatic Monomers, [Al4]2-and [Al4]4-

Aromaticity in Stable Tiara Nickel Thiolates: Computational and Structural Analysis

Calculations find that tunneling plays a major role in the reductive elimination of methane from hydridomethylbis(trimethylphosphine)platinum: how to confirm this computational prediction experimentally

Calculations predict a large inverse H/D kinetic isotope effect on the rate of tunneling in the ring opening of cyclopropylcarbinyl radical

Calculations predict rapid tunneling by carbon from the vibrational ground state in the ring opening of cyclopropylcarbinyl radical at cryogenic temperatures

Can arsenates replace phosphates in natural biochemical processes? A computational study

Charge density analysis of two proton transfer complexes: Understanding hydrogen bonding and determination of in-crystal dipole moments

Charge-Transfer Complex Formation in Gelation: The Role of Solvent Molecules with Different Electron-Donating Capacities

Coexistence of Normal and Auxetic Behavior in a Thermally and Chemically Stable sp3 Nanothread: Poly[5]asterane.

Color Polymorphism: Understanding the Diverse Solid-State Packing and Color in Dimethyl-3,6-dichloro-2,5-dihydroxyterephthalate

Competing Magnetic Interactions in a Dinuclear Ni(II) Complex: Antiferromagnetic O−H···O Moiety and Ferromagnetic N3-Ligand

Computational Design of High Hydrogen Adsorption Efficiency in Molecular “Sulflower”

Computational design of concomitant type-I and type-II porphyrin sensitized solar cells

Conformational Preference in Heteroatomic Analogues of Ethane, H3X−YH3(X = B, Al; Y = N, P): Implications of Charge Transfer

Controlling electronic effects and intermolecular packing in contorted polyaromatic hydrocarbons (c-PAHs): towards high mobility field effect transistors

Cooperative Interactions in Supramolecular Aggregates: Linear and Nonlinear Responses in Calix[4]arenes

Cooperativity in a New Role: Stabilization of the Ammonium Salts in the Solid State over Their H-Bonded Complexes in the Gas Phase

Degenerate intermolecular and intramolecular proton-transfer reactions: electronic structure of the transition states.

Deoxygenation of nitrosoarene by N-heterocyclic carbene (NHC): an elusive Breslow-type intermediate bridging carbene and nitrene

Design and Applications of Noncanonical DNA Base Pairs

Designing Molecular Switches Based on DNA-Base Mispairing

Dipolar interactions and hydrogen bonding in supramolecular aggregates: understanding cooperative phenomena for 1st hyperpolarizability

Disentangling the liquid phase exfoliation of two-dimensional materials: an "in silico" perspective

Do Cation⋅⋅⋅π Interactions Always Need to be 1:1?

Dual Fluorescence in GFP Chromophore Analogues: Chemical Modulation of Charge Transfer and Proton Transfer Bands

Dynamical Effects along the Bifurcation Pathway Control Semibullvalene Formation in Deazetization Reactions

Effect of External Electric Field on H-Bonding and π-Stacking Interactions in Guanine Aggregates

Effects of Ancillary Ligands on Redox and Chemical Properties of Ruthenium Coordinated Azoaromatic Pincer

Effects of geminal methyl groups on the tunnelling rates in the ring opening of cyclopropylcarbinyl radical at cryogenic temperature

Electron and hole mobilities in polymorphs of benzene and naphthalene: Role of intermolecular interactions

Evidence of homo-FRET in quantum dot-dye heterostructured assembly

Exotic Physics and Chemistry of Two-Dimensional Phosphorus: Phosphorene

Experimental evidence for heavy-atom tunneling in the ring-opening of cyclopropylcarbinyl radical from intramolecular 12C/13C kinetic isotope effects.

Exploring Ultrashort Hydrogen-Hydrogen Nonbonded Contacts in Constrained Molecular Cavities

Fluorescence from an H-aggregated naphthalenediimide based peptide: photophysical and computational investigation of this rare phenomenon

Gauging the Nanotoxicity of h2D-C2N toward Single-Stranded DNA: An in Silico Molecular Simulation Approach

Gold(I)-Catalyzed Intramolecular Diels-Alder Reaction: Evolution of Trappable Intermediates via Asynchronous Transition States

Gold-Catalyzed Cross-Coupling Reactions: An Overview of Design Strategies, Mechanistic Studies, and Applications

High-Mobility Field Effect Transistors Based on Supramolecular Charge Transfer Nanofibres

Influence of Hofmeister I- on Tuning Optoelectronic Properties of Ampholytic Polythiophene by Varying pH and Conjugating with RNA.

Janus all-cis-1,2,3,4,5,6-Hexafluorocyclohexane: A Molecular Motif for Aggregation-Induced Enhanced Polarization

Light Harvesting and Amplification of Emission of Donor Perylene-Acceptor Perylene Aggregates in Aqueous Medium

Magnetic Interactions in Layered Nickel Alkanethiolates

Mechanistic insights into the synergistic catalysis by Au(i), Ga(iii), and counterions in the Nakamura reaction

Metal Free Azide–Alkyne Click Reaction: Role of Substituents and Heavy Atom Tunneling

Modelling doped (Ni, Pd, Pt) sulfur–nitrolic systems as new motifs for storage of hydrogen

Molecular Balances Based on Aliphatic CH−π and Lone-Pair−π Interactions

Molecular designs for expanding the limits of ultralong C-C bonds and ultrashort HH non-bonded contacts

Molecular switching behavior in isosteric DNA base pairs

Negative Thermal Expansion Induced in Tri-graphene and T-graphene by the Rigid-Unit Modes

New examples of metalloaromatic Al-clusters: (Al4M4)Fe(CO)3(M = Li, Na and K) and (Al4M4)2Ni: rationalization for possible synthesis

Nonequimolar Mixture of Organic Acids and Bases: An Exception to the Rule of Thumb for Salt or Cocrystal

Nonlinear Optical Properties in Calix[n]arenes: Orientation Effects of Monomers

Nonlocal Electronic Distribution in Metallic Clusters: A Critical Examination of Aromatic Stabilization

Novel Tetradentate Phosphonate Ligand Based Bioinspired Co-Metal–Organic Frameworks: Robust Electrocatalyst for the Hydrogen Evolution Reaction in Different Mediums

Odd−Even Oscillations in First Hyperpolarizability of Dipolar Chromophores: Role of Conformations of Spacers

Paradoxical design of a serendipitous pyrazolate bridging mode: a pragmatic strategy for inducing ineluctable ferromagnetic coupling

Pattern Formation Due to Fluorination on Graphene Fragments: Structures, Hopping Behavior, and Magnetic Properties

Polymorphism Dependent 9-Phosphoanthracene Derivative Exhibiting Thermally Activated Delayed Fluorescence: A Computational Investigation

Preparation of multi-coloured different sized fluorescent gold clusters from blue to NIR, structural analysis of the blue emitting Au7 cluster, and cell-imaging by the NIR gold cluster.

Pronounced Tunneling Effect of Proton Transfer in Thiotropolone at Room Temperature: A Reply

Pseudo-Jahn-Teller Distortion in Two-Dimensional Phosphorus: Origin of Black and Blue Phases of Phosphorene and Band Gap Modulation by Molecular Charge Transfer

Pt/Co<sub>3</sub>O<sub>4</sub> Surpasses Benchmark Pt/C: An Approach Toward Next Generation Hydrogen Evolution Electrocatalyst

Quantifying Aromaticity at the Molecular and Supramolecular Limits: Comparing Homonuclear, Heteronuclear, and H-Bonded Systems

Rationalization of the π−σ (Anti)aromaticity in All Metal Molecular Clusters

Remote Functionalization through Symmetric or Asymmetric Substitutions Control the Pathway of Intermolecular Singlet Fission

Role of Heavy Atom Tunneling in Myers–Saito Cyclization of Cyclic Enyne-Cumulene Systems

Role of Quantum Mechanical Tunneling on the γ-Effect of Silicon on Carbenes in 3-Trimethylsilylcyclobutylidene

Stable Transition Metal Complexes of an All-Metal Antiaromatic Molecule (Al4Li4): Role of Complexations

Strain Control: Reversible H2 Activation and H2/D2 Exchange in Pt Complexes

Structure and Electronic Properties of Unnatural Base Pairs: The Role of Dispersion Interactions

Structures and chemical properties of silicene: unlike graphene

Structures and electronic properties of silicene clusters: a promising material for FET and hydrogen storage