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Au 26 : a case of fluxionality/co-existence

Physical chemistry chemical physics : PCCP, 2018-04, Vol.20 (13), p.8616-8623

2018

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Au26: a case of fluxionality/co-existence

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (13), p.8616-8623

2018

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Au26: a case of fluxionality/co-existenceElectronic supplementary information (ESI) available: High energy conformations of four different Au26 conformations noted during the simulations at finite temperature. HOMO-LUMO gap excitations as a function of time (ps) at 300 K and 500 K for Au26-Iso1 and Au26-Tube conformations. Distribution of atomic charges within Au26-Iso2 and Au26-Iso2_1 conformations. The simulation trajectories of Au26 conformations at 300 K and 500 K are also provided as multim

2018-03

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Thermo-Stimuli Response of Doped MAu n – Clusters (n = 4–8; M = Si, Ge) at Discrete Temperatures: A BOMD Undertaking

Journal of physical chemistry. C, 2017-08, Vol.121 (32), p.17514-17522

2017

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Finite temperature behavior of carbon atom-doped silicon clusters: depressed thermal stabilities, coexisting isomers, reversible dynamical pathways and fragmentation channels

New journal of chemistry, 2021-05, Vol.45 (18), p.8217-8227

2021

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Exploring edge functionalised blue phosphorene nanoribbons as novel photocatalysts for water splitting

New journal of chemistry, 2021-02, Vol.45 (7), p.357-358

2021

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Behaviour of 'free-standing' hollow Au nanocages at finite temperatures: a BOMD study

Molecular physics, 2015-10, Vol.113 (19-20), p.2980-2991

2015

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Tailoring the structure and electronic properties of platinum and gold-platinum nanocatalysts towards enhanced O2 activationElectronic supplementary information (ESI) available. See DOI: 10.1039/c5nj02213d

2016-02

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Tailoring the structure and electronic properties of platinum and gold–platinum nanocatalysts towards enhanced O 2 activation

New journal of chemistry, 2016, Vol.40 (2), p.1336-1346

2016

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Studying the impact of diagonal-doping on thermal stability of main-group metal clusters via Born Oppenheimer molecular dynamics

Molecular physics, 2022-06, Vol.120 (12)

2022

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Surface functionalization: an efficient alternative for promoting the catalytic activity of closed shell gold clusters

Physical chemistry chemical physics : PCCP, 2020-10, Vol.22 (4), p.23351-23359

2020

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Intrinsic vs Reaction-Driven Fluxionality in Transition-Metal Oxide Clusters: What Does Probing the Dynamics of M3O6 – (M = Mo and W) Reacting with H2O Teach Us?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-06, Vol.127 (21), p.4650-4659

2023

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Intrinsic vs Reaction-Driven Fluxionality in Transition-Metal Oxide Clusters: What Does Probing the Dynamics of M 3 O 6 - (M = Mo and W) Reacting with H 2 O Teach Us?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-06, Vol.127 (21), p.4650-4659

2023

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Understanding the Stability of an Unprecedented Si–Be Bond within Quantum Confinement

ACS omega, 2023-04, Vol.8 (16), p.14814-14822

2023

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Unravelling the distinct surface interactions of modified graphene nanostructures with methylene blue dye through experimental and computational approaches

Journal of hazardous materials, 2020-04, Vol.388, p.121755-121755, Article 121755

2020

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Probing the catalytic activity of pristine and doped Pd and Ni metal clusters towards H2O molecule

Computational and theoretical chemistry, 2019-12, Vol.1170, p.112624, Article 112624

2019

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Quantum dot (Au/Ag, = 3-8) capped single lipids: interactions and physicochemical properties

Physical chemistry chemical physics : PCCP, 2023-08, Vol.25 (33), p.22294-22303

2023

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Investigation of cathinone analogs targeting human dopamine transporter using molecular modeling

Journal of biomolecular structure & dynamics, 2024-05, p.1-16

2024

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Role of Structural Distortion in Stabilizing Electrosynthesized Blue-Emitting Phosphorene Quantum Dots

The journal of physical chemistry letters, 2019-03, Vol.10 (5), p.973-980

2019

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A novel interaction study of Th(IV) and Zr(IV) with 4-sulfonatocalix[6]arene: Experimental and theoretical investigation

Polyhedron, 2017-11, Vol.137, p.207-216

2017

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Structure and stability of a silicon cluster on sequential doping with carbon atoms

Physica. E, Low-dimensional systems & nanostructures, 2016-02, Vol.76, p.173-180

2016

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A DFT based assay for tailor-made terpyridine ligand-metal complexation properties

Molecular simulation, 2016-05, Vol.42 (8), p.618-627

2016

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Molecular Diagnosis of Muscular Dystrophy Patients in Western Indian Population: A Comprehensive Mutation Analysis Using Amplicon Sequencing

Frontiers in genetics, 2021-12, Vol.12, p.770350-770350

2021

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Mutational Landscape for Indian Hereditary Breast and Ovarian Cancer Cohort Suggests Need for Identifying Population Specific Genes and Biomarkers for Screening

Frontiers in oncology, 2021-01, Vol.10, p.568786

2021

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A Case of Limb Girdle Muscular Dystrophy Type 2A from India: Copy Number Variation Analysis using Targeted Amplicon Sequencing

Journal of clinical and diagnostic research, 2019-04, Vol.13 (4), p.GD01-GD02

2019

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Au 26 : a case of fluxionality/co-existence

Au26: a case of fluxionality/co-existence

Thermo-Stimuli Response of Doped MAu n – Clusters (n = 4–8; M = Si, Ge) at Discrete Temperatures: A BOMD Undertaking

Finite temperature behavior of carbon atom-doped silicon clusters: depressed thermal stabilities, coexisting isomers, reversible dynamical pathways and fragmentation channels

Exploring edge functionalised blue phosphorene nanoribbons as novel photocatalysts for water splitting

Behaviour of 'free-standing' hollow Au nanocages at finite temperatures: a BOMD study

Tailoring the structure and electronic properties of platinum and gold-platinum nanocatalysts towards enhanced O2 activationElectronic supplementary information (ESI) available. See DOI: 10.1039/c5nj02213d

Tailoring the structure and electronic properties of platinum and gold–platinum nanocatalysts towards enhanced O 2 activation

Studying the impact of diagonal-doping on thermal stability of main-group metal clusters via Born Oppenheimer molecular dynamics

Surface functionalization: an efficient alternative for promoting the catalytic activity of closed shell gold clusters

Intrinsic vs Reaction-Driven Fluxionality in Transition-Metal Oxide Clusters: What Does Probing the Dynamics of M3O6 – (M = Mo and W) Reacting with H2O Teach Us?

Intrinsic vs Reaction-Driven Fluxionality in Transition-Metal Oxide Clusters: What Does Probing the Dynamics of M 3 O 6 - (M = Mo and W) Reacting with H 2 O Teach Us?

Understanding the Stability of an Unprecedented Si–Be Bond within Quantum Confinement

Unravelling the distinct surface interactions of modified graphene nanostructures with methylene blue dye through experimental and computational approaches

Probing the catalytic activity of pristine and doped Pd and Ni metal clusters towards H2O molecule

Quantum dot (Au/Ag, = 3-8) capped single lipids: interactions and physicochemical properties

Investigation of cathinone analogs targeting human dopamine transporter using molecular modeling

Role of Structural Distortion in Stabilizing Electrosynthesized Blue-Emitting Phosphorene Quantum Dots

A novel interaction study of Th(IV) and Zr(IV) with 4-sulfonatocalix[6]arene: Experimental and theoretical investigation

Structure and stability of a silicon cluster on sequential doping with carbon atoms

A DFT based assay for tailor-made terpyridine ligand-metal complexation properties

Molecular Diagnosis of Muscular Dystrophy Patients in Western Indian Population: A Comprehensive Mutation Analysis Using Amplicon Sequencing

Mutational Landscape for Indian Hereditary Breast and Ovarian Cancer Cohort Suggests Need for Identifying Population Specific Genes and Biomarkers for Screening

A Case of Limb Girdle Muscular Dystrophy Type 2A from India: Copy Number Variation Analysis using Targeted Amplicon Sequencing

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