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Breaking free from academic scams: Five key reflections on the cloned journal conundrum

Learned publishing, 2024-01, Vol.37 (1), p.44-48

Vijay Solomon, Rajadurai

2024

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A new turn in codon-anticodon selection through halogen bonds

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (16), p.7430-7440

2014

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Do nitrate ions preferentially bind to Ln/An ion in nuclear waste treatment? – Answers from DFT calculations

Polyhedron, 2022-03, Vol.215, p.115691, Article 115691

2022

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Computational assessment of amino acid-coupled benzanthrone 2-aminoacetamides as molecular probes for insulin amyloid fibril visualization

New journal of chemistry, 2023-07, Vol.47 (28), p.13247-13259

2023

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Selective complexation of trivalent americium over europium with substituted Triazolebipyridine-based ligand in high Level-Liquid Waste- A DFT Investigation

Polyhedron, 2022-07, Vol.220, p.115832, Article 115832

2022

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Tailoring the selectivity of phenanthroline derivatives for the partitioning of trivalent Am/Eu ions - a relativistic DFT study

Inorganic chemistry frontiers, 2021-06, Vol.8 (12), p.312-324

2021

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Density functional theory molecular modelling, DNA interactions, antioxidant, antimicrobial, anticancer and biothermodynamic studies of bioactive water soluble mixed ligand complexes

Journal of biomolecular structure & dynamics, 2019-07, Vol.37 (10), p.2498-2514

2019

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Prediction of Transition-State Energies of Hydrodeoxygenation Reactions on Transition-Metal Surfaces Based on Machine Learning

Journal of physical chemistry. C, 2019-12, Vol.123 (49), p.29804-29810

2019

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A theoretical study on radical scavenging activity of phenolic derivatives naturally found within Alternaria alternata extract

Organic & biomolecular chemistry, 2024-03, Vol.22 (10), p.2059-2074

2024

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Why trans and not cis ? – Molecular dynamics and DFT study on selective separation of dihaloethene isomers using perethylated pillar[5]arene

Physical chemistry chemical physics : PCCP, 2022-09, Vol.24 (36), p.21812-21821

2022

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A two-step MM and QM/MM approach to model AIEE of aryloxy benzothiadiazole derivatives for optoelectronic applications

Physical chemistry chemical physics : PCCP, 2022-02, Vol.24 (6), p.451-464

2022

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l-arginine directed and ultrasonically aided growth of nanocrystalline hydroxyapatite particles with tunable morphology

Colloids and surfaces. A, Physicochemical and engineering aspects, 2018-02, Vol.538, p.270-279

2018

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Designing bifunctional phenanthroimidazole chromophores for highly selective ratiometric chemosensing of Cu2+/F− and Co2+/F− ions in organic solvents

Journal of photochemistry and photobiology. A, Chemistry., 2022-01, Vol.423, p.113612, Article 113612

2022

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Are vinyl coupled furan derivatives better than vinyl coupled thiophene derivatives for optoelectronic applications? – Answers from DFT/TDDFT calculations

Computational materials science, 2019-05, Vol.162, p.60-68

2019

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Bioactive platinum complex of ligand bearing pyrimidine skeleton: DNA/BSA binding, molecular docking, anticancer, antioxidant and antimicrobial activities

Journal of biomolecular structure & dynamics, 2022-08, Vol.40 (15), p.6683-6696

2022

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Novel metal(II) complexes with pyrimidine derivative ligand: synthesis, multi-spectroscopic, DNA binding/cleavage, molecular docking with DNA/BSA, and antimicrobial studies

Monatshefte für Chemie, 2021-02, Vol.152 (2), p.251-261

2021

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Encapsulation of a hexaaza macrocyclic nickel( ii ) complex in zeolite Y: an experimental and theoretical investigation

New journal of chemistry, 2017, Vol.41 (17), p.9505-9512

2017

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Rational Design of Selenophene‐infused BODIPY Molecules as Fluorogenic Probes for Lung Tumor Imaging – A Computational Approach

ChemistrySelect (Weinheim), 2024-02, Vol.9 (7), p.n/a

2024

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Impacts of hydrophobicity and ionicity of phendione-based cobalt(II)/(III) complexes on binding with bovine serum albumin

Journal of biomolecular structure & dynamics, 2020-05, Vol.38 (7), p.2057-2067

2020

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Halogen-Based 17β-HSD1 Inhibitors: Insights from DFT, Docking, and Molecular Dynamics Simulation Studies

Molecules (Basel, Switzerland), 2022-06, Vol.27 (12), p.3962

2022

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Surface structure sensitivity of hydrodeoxygenation of biomass-derived organic acids over palladium catalysts: a microkinetic modeling approach

Catalysis science & technology, 2021-09, Vol.11 (18), p.6163-6181

2021

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On the Nature of Hypercoordination in Dihalogenated Perhalocyclohexasilanes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-04, Vol.117 (16), p.3529-3538

2013

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Computational Insights into the Fusion of Thiophene to Aza BODIPY Based Molecules for Better Organic Solar Cell Applications

Chemical physics impact, 2024-06, Vol.8, p.100489, Article 100489

2024

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Does Virtual Titration Experiment Meet Students’ Expectation? Inside Out from Indian Context

Journal of chemical education, 2022-03, Vol.99 (3), p.1280-1286

2022

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Explorations on the synthesis, structure, DFT, DNA binding properties and molecular docking of tridentate Schiff base Copper (II) complexes

Chemical physics impact, 2023-12, Vol.7, p.100286, Article 100286

2023

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Breaking free from academic scams: Five key reflections on the cloned journal conundrum

A new turn in codon-anticodon selection through halogen bonds

Do nitrate ions preferentially bind to Ln/An ion in nuclear waste treatment? – Answers from DFT calculations

Computational assessment of amino acid-coupled benzanthrone 2-aminoacetamides as molecular probes for insulin amyloid fibril visualization

Selective complexation of trivalent americium over europium with substituted Triazolebipyridine-based ligand in high Level-Liquid Waste- A DFT Investigation

Tailoring the selectivity of phenanthroline derivatives for the partitioning of trivalent Am/Eu ions - a relativistic DFT study

Density functional theory molecular modelling, DNA interactions, antioxidant, antimicrobial, anticancer and biothermodynamic studies of bioactive water soluble mixed ligand complexes

Prediction of Transition-State Energies of Hydrodeoxygenation Reactions on Transition-Metal Surfaces Based on Machine Learning

A theoretical study on radical scavenging activity of phenolic derivatives naturally found within Alternaria alternata extract

Why trans and not cis ? – Molecular dynamics and DFT study on selective separation of dihaloethene isomers using perethylated pillar[5]arene

A two-step MM and QM/MM approach to model AIEE of aryloxy benzothiadiazole derivatives for optoelectronic applications

l-arginine directed and ultrasonically aided growth of nanocrystalline hydroxyapatite particles with tunable morphology

Designing bifunctional phenanthroimidazole chromophores for highly selective ratiometric chemosensing of Cu2+/F− and Co2+/F− ions in organic solvents

Are vinyl coupled furan derivatives better than vinyl coupled thiophene derivatives for optoelectronic applications? – Answers from DFT/TDDFT calculations

Bioactive platinum complex of ligand bearing pyrimidine skeleton: DNA/BSA binding, molecular docking, anticancer, antioxidant and antimicrobial activities

Novel metal(II) complexes with pyrimidine derivative ligand: synthesis, multi-spectroscopic, DNA binding/cleavage, molecular docking with DNA/BSA, and antimicrobial studies

Encapsulation of a hexaaza macrocyclic nickel( ii ) complex in zeolite Y: an experimental and theoretical investigation

Rational Design of Selenophene‐infused BODIPY Molecules as Fluorogenic Probes for Lung Tumor Imaging – A Computational Approach

Impacts of hydrophobicity and ionicity of phendione-based cobalt(II)/(III) complexes on binding with bovine serum albumin

Halogen-Based 17β-HSD1 Inhibitors: Insights from DFT, Docking, and Molecular Dynamics Simulation Studies

Surface structure sensitivity of hydrodeoxygenation of biomass-derived organic acids over palladium catalysts: a microkinetic modeling approach

On the Nature of Hypercoordination in Dihalogenated Perhalocyclohexasilanes

Computational Insights into the Fusion of Thiophene to Aza BODIPY Based Molecules for Better Organic Solar Cell Applications

Does Virtual Titration Experiment Meet Students’ Expectation? Inside Out from Indian Context

Explorations on the synthesis, structure, DFT, DNA binding properties and molecular docking of tridentate Schiff base Copper (II) complexes

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