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Quantum Chemical GA-MLR, Cluster Model, and Conceptual DFT Descriptors Studies on the Binding Interaction of Estrogen Receptor Alpha with Endocrine Disrupting Chemicals

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Talarolide A and Talaropeptides A–D: Potential Marine-Derived Therapeutic Peptides with Interesting Chemistry and Biological Activity Studied through Density Functional Theory (DFT) and Conceptual DFT

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Phytoconstituents of Withania somnifera unveiled Ashwagandhanolide as a potential drug targeting breast cancer: Investigations through computational, molecular docking and conceptual DFT studies

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Effect of Double Substitutional Doping (2C → 2N/2S) in Graphene on the Interfacial Adhesion of CMC and LCmA: A DFT Study Aimed at Sustainable Lithium-Ion Battery Electrodes

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Exploring the efficacy of some biologically active compounds as anti-hypertensive drugs: an insightful evaluation through DFT, molecular docking and molecular dynamics simulations

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Fischer and Schrock carbene complexes in the light of global and local electrophilicity‐based descriptors

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Ever-Increasing Role of Computational Tools in Solid-State Pharmaceutics: Advancing Drug Development with Enhanced Molecular Understanding and Risk Assessment

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Rationalizing the Substituent Effects in Diels–Alder Reactions of Triazolinediones with Anthracene

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Inhibited Hydrolysis of 4-(N,N-Dimethylamino)aryl Imines in a Weak Acid by Supramolecular Encapsulation inside Cucurbit[7]uril

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Combined computational and bioinformatic approach to uncover the pre-covalent protein interactions of auranofin and its chlorido derivative Au(PEt₃)Cl

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Chemical Reactivities and Organic Light-emitting Diode Properties of some Polyaromatic Molecules

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Investigating sulfonamides - Human serum albumin interactions: A comprehensive approach using multi-spectroscopy, DFT calculations, and molecular docking

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Computational insights into Li cluster–based gas sensors

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Understanding the chemical reactivity and biological properties of patellamides using theoretical and computational methods

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Review on COVID-19 Detection Method Based on Deep Learning

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Computational Study on the Kinetics and Mechanism of Mn‐PNP Pincer Complex Catalyzed Addition Reaction Between Benzyl Cyanide and Cinnamonitrile

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Transverse electronic transport through nucleobase-pairs of a DNA wire

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Study of the Electronic Structure of Coronene Doped with Nitrogen Atoms and Its Effect on CO2 Capture

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On the study of dye-sensitized solar cells with high light harvesting efficiency and correlation of its chemical reactivity parameters with overall performance

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Next-generation Nanocarrier material prescreening: Unlocking silicon-doped graphdiyne through DFT insights

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Fenton-like photodegradation of imidazolium and pyridinium ionic liquids: experimental study with theoretical insight

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Computational approaches to the in vitro antimicrobial potential of Streptomyces paradoxus E4-10 extract against multidrug-resistant bacteria and phytopathogenic fungi

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Experimental and theoretical study of photo-fenton-like degradation of pyridinium based ionic liquids

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Modulation of the Meisenheimer complex metabolism of nitro-benzothiazinones by targeted C-6 substitution

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Proton and Metal Dication Affinities of Tetracyclic Imidazo[4,5-b]Pyridine-Based Molecules: Insights from Mass Spectrometry and DFT Analysis

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Molreac-Oxi: An end-to-end deep learning–quantum chemistry platform for •OH reactivity (kOH), pathways, and active-site insight

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An overview of the density functional theory on antioxidant bioactivity predictive feasibilities: Insights from natural antioxidant products

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CO2 reduction using aluminum hydride: Generation of in‐situ frustrated Lewis pairs and small molecule activation therein

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Praziquanamine enantiomers: Crystal structure, Hirshfeld surface analysis, and quantum chemical studies

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Exploring the Electronic Properties of Cyclic Five-Membered 1,2,3-Triazolium Ions: A Quantum Chemical Study

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J. Phys. Chem. A, 2025, 129, 4654
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Influence of Nitrogen Doping on Vacancy-Engineered T-Graphene Fragments: Insights into Electronic and Optical Properties

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Chemistry, 2025, 7, 126
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Structure and Bonding in Planar Hypercoordinate Carbon Compounds

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Applications of conceptual density functional theory in reference to quantitative structure–activity / property relationship

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Isomeric Thiadiazole-xLi+(x = 1, 2) templates found to be efficient in search of potential H2 storage systems; a computational study

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Computational and Theoretical Chemistry, 2023, 1230, 114362
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Benchmarking DFT methods for calculating reorganization energies in charge transport properties of organic semiconductors: A case study of nitro-aniline molecules

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Charge Transfer Is Promoted by Electronic Heat Exchange in Atoms and Molecules

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Phenylamine/Amide Grafted in Silica as Sensing Nanocomposites for the Removal of Carbamazepine: A DFT Approach

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Virtual Screening for Potential Phytobioactives as Therapeutic Leads to Inhibit NQO1 for Selective Anticancer Therapy

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Molecules, 2021, 26, 6863
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Synthesis, Computational Pharmacokinetics Report, Conceptual DFT-Based Calculations and Anti-Acetylcholinesterase Activity of Hydroxyapatite Nanoparticles Derived From Acorus Calamus Plant Extract

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Crystal structure, DFT-guided design, and selective antibacterial activity of a calcium-based hybrid for spray coating applications

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Atomic Clusters: Structure, Reactivity, Bonding, and Dynamics

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Theoretical Insight into B–C Chemical Bonding in Closo-Borate [BnHn−1CH3]2− (n = 6, 10, 12) and Monocarborane [CBnHnCH3]− (n = 5, 9, 11) Anions

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A DFT study of (La 2 O 3 ) n clusters and effect of Ba, Y and Hf doping for their optoelectronic applications

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Exploring the Chemical and Pharmaceutical Potential of Kapakahines A–G Using Conceptual Density Functional Theory-Based Computational Peptidology

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Carbon composites for rapid and effective photodegradation of 4-halogenophenols: characterization, removal performance, and computational studies

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XNgNSi (X = HCC, F; Ng = Kr, Xe, Rn): A New Class of Metastable Insertion Compounds Containing Ng–C/F and Ng–N Bonds and Possible Isomerization therein

Gourhari Jana, Ranita Pal and Pratim Kumar Chattaraj

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Synthesis and Experimental Structure of a Multifunctional Catechol‐Azomethinebenzoic Acid, DFT/DMol3 Calculations, and Molecular Docking with Hsp90

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Effect of confinement on the structure, stability and aromaticity of Be32−

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Evaluation of molecular inclusion of azole antifungals by β-cyclodextrin using computational molecular approach

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Peri‐Fused Six‐Membered Cyclic Nitrenium Ions (PCNIs): Electronic Structure and Aromaticity

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Synthesis, DFT, ADMET, and Docking Studies of Novel Sulfonyl Piperidine Analogues Containing 2,3-dihydrobenzofuran-5-carboxamide

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CMC, 2025, 32, 7162
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Bioactive oxadiazolo-benzodiazepines: synthesis, α amylase inhibition, antioxidant activity, molecular docking and DFT calculation

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Experimental and theoretical vibrational analysis, structural conformations, DFT estimations, antibacterial, antifungal, DPPH,H2O2, Nitric oxide scavenging activity drug, in silico molecular docking, and ADMET studies of N-(2-carboxylphenyl) phthalimide (CPPD)

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Pyridine-M2+ [M = Mg, Ca]: A promising organometallic system for potential hydrogen storage: In silico study

Mrinal Kanti Dash, Amul Jain, Leena Dhruw, Santanab Giri, Zhanhu Guo and Gourisankar Roymahapatra

Journal of the Indian Chemical Society, 2023, 100, 101048
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Virtual Prospection of Marine Cyclopeptides as Therapeutics by Means of Conceptual DFT and Computational ADMET

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Pharmaceuticals, 2022, 15, 509
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Effective removal of methylene blue dye from aqueous solution using Macrolepiota procera mushroom: Experimental and theoretical studies

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Tuning the photovoltaic potential of thiazole based materials via incorporation of selenophene and electron acceptors rings at peripheral positions: A DFT approach

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Journal of Saudi Chemical Society, 2024, 28, 101903
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Removal, transformation and toxicity changes of halobenzoquinones by digestive enzymes

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Water Research, 2026, 294, 125487
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Experimental and theoretical insights into LDH based on iron for photoelectrochemical water splitting

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Sci Rep, 2025, 15
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Polar substituents on ester-imine rod-shaped liquid crystals: synthesis, photophysical, mesomorphism and DFT studies

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Photo‐Fenton‐Like Degradation of Imidazolium Ionic Liquids: A Combined Experimental and Theoretical Study

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Investigating the Structural, Electronic, and Topological Properties of [BMIm][Fe(NO)2Cl2] Magnetic Ionic Liquid: Density Functional Theory Approaches

Fatemeh Safdari and Mohammad Hadi Ghatee

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Unveiling novel reactivity of P/Al frustrated Lewis pair: ring size-dependent activation of cyclic ethers/thioethers and CO2 insertion therein

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From the Electron Density Gradient to the Quantitative Reactivity Indicators: Local Softness and the Fukui Function

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ACS Omega, 2022, 7, 7745
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An elementary derivation of the “|Δμ| big is good” rule and its implications in several reactivity principles

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Synthesis of eugenol derivative by the ring opening of epoxide eugenol and its analysis through chemical reactivity: a DFT approach

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Transition metal-enhanced germanium sulfide as a gas-sensitive material for thermal runaway detection in lithium-ion batteries: A first-principles study

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An integrated molecular modeling protocol for drug screening based on conceptual density functional theory and chemoinformatics for the study of marine cyclopeptides

Norma Flores-Holguín, Juan Frau and Daniel Glossman-Mitnik

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Reduction reactions at the interface between CdS quantum dot and Z-type ligands driven by electron injection in the electroluminescent processes

Xiangyu Huo, Yujuan Xie, Xian Wang, Li Zhang and Mingli Yang

The Journal of Chemical Physics, 2024, 161
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Accessing the Cloke-Wilson Rearrangement via Conjugate Addition of Phosphoranes to Michael Acceptors: A Route to Cyclopropanes and 5-Membered Ring Heterocycles Investigated by Density Functional and Ab Initio Theory

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Synthesis, Characterization, Theoretical, and evaluation of Eco-Friendly benzimidazolylmethyl-pyrazole carboxylate Schiff Bases corrosion inhibitors for mild steel

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Atoms, 2021, 9, 65
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Emission based sensing of N-acetyl cysteine via silver equipped anthraquinone derivatives

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Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2026, 348, 127152
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Sci Rep, 2022, 12
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J Mater Sci, 2026, 61, 5105
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Int J of Quantum Chemistry, 2024, 124
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Conceptual DFT based electronic structure principles in a dynamical context

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Journal of the Indian Chemical Society, 2021, 98, 100098
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Energy Insights on Dissociative Chemisorption of (H 2O) n=1,2,3 on Rutile‐TiO 2(110)

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Int J of Quantum Chemistry, 2025, 125
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A theoretical study on the mechanism of photoinduced ring-opening reaction of spiropyran derivatives

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Journal of Molecular Graphics and Modelling, 2026, 144, 109314
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Synthesis, antimicrobial evaluation, and computational investigation of new triazine-based compounds via DFT and molecular docking

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Sci Rep, 2025, 15
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Computational and Theoretical Chemistry, 2024, 1241, 114877
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Advanced Technologies for Large Scale Supply of Marine Drugs

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Marine Drugs, 2025, 23, 69
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Ethanol Regulates Bitterness Perception of the Trp-Ile-Lys-Lys (WIKK) Peptide by Activating the Human Bitter Receptor T2R47

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Foods, 2026, 15, 751
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Substituent Effects on Electride Characteristics of Mg2(η5-C5H5)2: A Theoretical Study

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J. Phys. Chem. A, 2021, 125, 6207
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Sensory-Guided Isolation, Identification, and Active Site Calculation of Novel Umami Peptides from Ethanol Precipitation Fractions of Fermented Grain Wine (Huangjiu)

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Foods, 2023, 12, 3398
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Surfaces and Interfaces, 2024, 44, 103799
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Materials Today: Proceedings, 2023, 80, 1261
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Russ. J. Inorg. Chem., 2022, 67, 1583
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Journal of Molecular Structure, 2024, 1309, 138178
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Pharmaceuticals, 2026, 19, 332
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Journal of Biomolecular Structure and Dynamics, 2024, 42, 7650
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Chemical Physics, 2024, 584, 112346
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