Investigation of titanium(iv)-oxo complexes stabilized with α-hydroxy carboxylate ligands: structural analysis and DFT studies

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Generalized quadratic model for charge transfer

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Mechanistic insights on sulfur functionalization of Ag nanoflowers

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Intermolecular interaction of Al8O12 oxymetallic clusters in the detection of atmospheric pollutants: a DFT exploration of CO, CO2, H2, N2, NO, NO2, O2, and SO2, binding mechanisms

Sajida Riffat Laraib, Ji Liu, Yuan-gu Xia, Yang-wen Wu, Mohsen Doust Mohammadi, Nayab Fatima Noor and Qiang Lu

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A study on indolo[3,2,1-jk]carbazole donor-based dye-sensitized solar cells and effects from addition of auxiliary donors

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Phys. Chem. Chem. Phys., 2025, 27, 2720
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External electric fields drive the formation of P → C dative bonds

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The connection between hydride affinity and local electrophilicity: a key factor in designing frustrated Lewis pairs for reversible H2 activation

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A straightforward method to quantify the electron-delocalizing ability of π-conjugated molecules

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OSCAR: an extensive repository of chemically and functionally diverse organocatalysts

Simone Gallarati, Puck van Gerwen, Ruben Laplaza, Sergi Vela, Alberto Fabrizio and Clemence Corminboeuf

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Harvesting the fragment-based nature of bifunctional organocatalysts to enhance their activity

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Spectroscopic characterization, molecular docking and machine learning studies of sulphur containing hydrazide derivatives

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Phys. Chem. Chem. Phys., 2023, 25, 27677
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Adiabatic models for the quantum dynamics of surface scattering with lattice effects

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New modifications of PBAT by a small amount of oxalic acid: Fast crystallization and enhanced degradation in all natural environments

Qingyang Luan, Han Hu, Xingyu Ouyang, Xiaoyu Jiang, Chen Lin, Hanxu Zhu, Ting Shi, Yi-Lei Zhao, Jinggang Wang and Jin Zhu

Journal of Hazardous Materials, 2024, 465, 133475
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Inhibited Hydrolysis of 4-(N,N-Dimethylamino)aryl Imines in a Weak Acid by Supramolecular Encapsulation inside Cucurbit[7]uril

Kejia Shi, Noah Vasconez, Steven A. Corcelli and Bradley D. Smith

J. Org. Chem., 2025, 90, 8309
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In Vitro Anticancer Screening, Molecular Docking and Antimicrobial Studies of Triazole-Based Nickel(II) Metal Complexes

Sachin A. Deodware, Umesh B. Barache, Pratibha C. Dhale, Kundalkesha D. Gaikwad, Chandan Shivamallu, Panchsheela A. Ubale, Ali A. Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Juan Frau, Norma Flores-Holguín, Shashikant H. Gaikwad, Shiva Prasad Kollur and Daniel Glossman-Mitnik

Molecules, 2022, 27, 6548
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Molecular and Electronic Structures of Biologically Relevant Alkali and Alkali Earth Metal Mandelate Complexes in Aqueous Solution: Insights from Density Functional Theory

E. A. Rychagova, M. A. Katkova and S. Yu. Ketkov

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Computational discovery of RSV Pre-F inhibitors via reinforcement learning-driven ab initio design from natural fragment libraries

Shengpeng Wang, Yongzhu Zhao, Jiawei Li, Lifu Zhang, Fei Yan, Cuihong Wang, Liying Shi, Xinge Zhang and Meiling Zhang

Computational Biology and Chemistry, 2025, 119, 108553
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Perturbed reactivity descriptors in the two parabolas model of fractional electron number

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Theor Chem Acc, 2023, 142
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Chemical Reactivities and Organic Light-emitting Diode Properties of some Polyaromatic Molecules

Mustafa Elik

Cumhuriyet Science Journal, 2023, 44, 296
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Understanding the coupling of non-metallic heteroatoms to CO2 from a Conceptual DFT perspective

Maxime Ferrer, José Elguero, Ibon Alkorta and Luis Miguel Azofra

J Mol Model, 2024, 30
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Unveiling Pipestelides A–C: conceptual density functional theory-based computational peptidology approach to their chemical and pharmacological potential

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

Theor Chem Acc, 2025, 144
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Reconsideration of chemical indices in conceptual density functional theory

Takao Tsuneda

Theor Chem Acc, 2023, 142
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Investigating sulfonamides - Human serum albumin interactions: A comprehensive approach using multi-spectroscopy, DFT calculations, and molecular docking

Mingguo Peng, Yicui Wang, Chunge Wu, Xuewen Cai, Yao Wu, Erdeng Du, Lu Zheng and Jiajun Fu

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Preliminary Evaluation ofLablab purpureusPhytochemicals for Anti-BoHV-1 Activity Using In Vitro and In Silico Approaches

Smitha S. Bhat, Sushma Pradeep, Sharanagouda S. Patil, Norma Flores-Holguín, Daniel Glossman-Mitnik, Juan Frau, Sarana Rose Sommano, Nemat Ali, Mohamed Mohany, Chandan Shivamallu, Shashanka K. Prasad and Shiva Prasad Kollur

ACS Omega, 2023, 8, 22684
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Computational insights into Li cluster–based gas sensors

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Journal of Molecular Graphics and Modelling, 2025, 140, 109128
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Understanding the chemical reactivity and biological properties of patellamides using theoretical and computational methods

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

Computational and Theoretical Chemistry, 2023, 1229, 114329
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On the Periodicity of the Information Theory and Conceptual DFT-Based Reactivity Descriptors

Ranita Pal, Arpita Poddar and Pratim Kumar Chattaraj

J. Phys. Chem. A, 2022, 126, 6801
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Evaluation of the Anticancer and Biological Activities of Istaroxime via Ex Vivo Analyses, Molecular Docking and Conceptual Density Functional Theory Computations

Ege Gok, Naz Unal, Burcin Gungor, Gulderen Karakus, Savas Kaya, Pakize Canturk and Konstantin P. Katin

Molecules, 2023, 28, 7458
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Review on COVID-19 Detection Method Based on Deep Learning

Yuhao Wang

HSET, 2023, 57, 274
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Computational screening of phytochemicals present in some Nigerian medicinal plants against sickle cell disease

Yemisi Elizabeth Asibor, Abel Kolawole Oyebamiji, Dayo Felix Latona and Banjo Semire

Sci Rep, 2024, 14
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Polysaccharides enhanced performance of cotton thread based microfluidic fuel cells

Da-Cheng Hao, Chengxun Li, Yaoxuan Wang and Pei-Gen Xiao

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Thiophene Stability in Photodynamic Therapy: A Mathematical Model Approach

Jackson J. Alcázar

IJMS, 2024, 25, 2528
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Electronic shells regulate the geometric structures, stabilities and electronic properties of AlnCum (n = 10–15, m = 1–3) clusters

HuiHui Yang, FaCheng Jin, HongJie Xue, LiMin Wei, ChenJun Zhang, ZhenYi Jiang and HongShan Chen

Chemical Physics, 2024, 587, 112417
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In Silico Pharmacokinetics, ADMET Study and Conceptual DFT Analysis of Two Plant Cyclopeptides Isolated From Rosaceae as a Computational Peptidology Approach

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

Front. Chem., 2021, 9
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DFT-guided design and experimental validation of small molecules to fight against mild steel corrosion: Chemical synthesis and extensive evaluation of 4 small enones as corrosion inhibitors

Vinícius M. dos Santos, Caio Machado Fernandes, Marcelo T.G. Sampaio, Hebson O.C. Junior, Javier A.C. Velasco, Bryan Fernández Solano, Ali Aldalbahi, Leonardo X. Alvarez, Hassane Lgaz and Eduardo A. Ponzio

Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2025, 726, 137874
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Transverse electronic transport through nucleobase-pairs of a DNA wire

Esha V. Shah, Ulrich Kleinekathöfer, Thomas Frauenheim and Debesh R. Roy

Materials Today Chemistry, 2022, 24, 100834
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Unraveling Reactivity Pathways: Dihydrogen Activation and Hydrogenation of Multiple Bonds by Pyramidalized Boron‐Based Frustrated Lewis Pairs

Himangshu Mondal and Pratim Kumar Chattaraj

ChemistryOpen, 2024, 13
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Study of the Electronic Structure of Coronene Doped with Nitrogen Atoms and Its Effect on CO2 Capture

Kelly F. P. Laeber, Letícia M. Prates, Leonardo Baptista and Maurício T. M. Cruz

ACS Omega, 2025, 10, 16559
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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

Harkishan Dua, Savaş Kaya and Utpal Sarkar

Theor Chem Acc, 2023, 142
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A Conceptual DFT Based Analysis of Thermodynamic and Global Reactivity Parameter Indices for Pyrogallol Based Complex with Al3+, Cr3+ and Fe3+ Metal ions

Pramod Kumar, Amardeep A, Meenakshi M, Vijay Dangi, Jitender J and Brahamdutt Arya

Orient. J. Chem, 2024, 40, 428
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1-D MOF [Ag 2 (C 10 H 10 N 3 O 3 S) 2 (C 4 H 8 N) 2 ]n: photocatalytic treatment, crystallographic evaluation, ADMET parameters, CT-DNA and anticancer activity

Bhavesh N. Socha, Sachin B. Pandya, Urmila H. Patel, R. H. Patel, Bhupesh S. Bhatt, Sanjay Bhakhar, Nikhil Vekariya, Jignesh Valand, Parth Thakor and Anjali B. Thakkar

Journal of Biomolecular Structure and Dynamics, 2024, 42, 6925
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DFT study of Lithium, Sodium and Potassium salts of Amino Acids; Global Reactivity Descriptors, Optimized parameters and Hydration Free Energy

Mahendra Bapurao Dhande, G Krishna Chaitanya, Dipak Tukaram Tayade and Pavan Vijay Raut

Orient. J. Chem, 2023, 39, 1325
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Study of dye reactivity on Moroccan Argan shell biochar: preparation, characterization and DFT calculations

Abdessamad Ouedrhiri, Achraf Abdou, Youssef Lghazi, Mohamed Ennabely, Mohammed Ait himi, Boubaker Youbi, Abderrahim Wakif, Mohamed Dakir and Itto Bimaghra

J.Umm Al-Qura Univ. Appll. Sci., 2025
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Experimental and theoretical study of photo-fenton-like degradation of pyridinium based ionic liquids

Santosh D. Ashtaputrey and Pratibha S. Agrawal

Journal of Environmental Chemical Engineering, 2025, 13, 118115
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The mechanism insight for improved photocatalysis and interfacial charges transfer of surface-dispersed Ag0 modified layered graphite-phase carbon nitride nanosheets

Lihao Xie, Dingze Lu, Yimei Zeng, Kiran Kumar Kondamareddy, Qiong Wu, Lianbi Li, Huiqing Fan and Wingkei Ho

Advanced Powder Technology, 2023, 34, 103936
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Modulation of the Meisenheimer complex metabolism of nitro-benzothiazinones by targeted C-6 substitution

François Keiff, Freddy A. Bernal, Melanie Joch, Thibault J. W. Jacques dit Lapierre, Yan Li, Phil Liebing, Hans-Martin Dahse, Ivan Vilotijevic and Florian Kloss

Commun Chem, 2024, 7
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Design insights into eutectic solvents: Selective recovery of transition metal elements from laterite nickel ore leachate

Chenhao Liu, Liwen Ma, Xiaoli Xi and Zuoren Nie

Separation and Purification Technology, 2025, 361, 131409
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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

Lucija Vrban, Ingrid Ana Martinac, Marijana Hranjec, Marijana Pocrnić, Nives Galić, Renata Kobetić and Robert Vianello

Molecules, 2025, 30, 2684
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An overview of the density functional theory on antioxidant bioactivity predictive feasibilities: Insights from natural antioxidant products

Lina M. Shaker, Ahmed A. Al-Amiery, Talib K. Abed, Walid K. Al-Azzawi, Abdul A.H. Kadhum, Ghassan M. Sulaiman, Hamdoon A. Mohammed, Mudassir Khan and Riaz A. Khan

Journal of Molecular Structure, 2024, 1301, 137393
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CO2 reduction using aluminum hydride: Generation of in‐situ frustrated Lewis pairs and small molecule activation therein

Himangshu Mondal and Pratim Kumar Chattaraj

J Comput Chem, 2024, 45, 1098
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Praziquanamine enantiomers: Crystal structure, Hirshfeld surface analysis, and quantum chemical studies

Alberto Cedillo–Cruz, Diana Cecilia Villalobos–López, María Isabel Aguilar, Pedro Josué Trejo–Soto, Alicia Hernández–Campos and Helgi Jung–Cook

Journal of Molecular Structure, 2023, 1283, 135343
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DNA Binding with Dipyrromethene Ruthenium(II) Complexes

Maria Isabel Murillo, Carlos Felipe Mejia, Andrés Restrepo-Acevedo, Benjamin Barraud, Adrian L. Orjuela, Marcos Flores-Alamo, Rubén A. Toscano, Jorge Alí-Torres, Alexander D. Ryabov and Ronan Le Lagadec

Inorganics, 2025, 13, 198
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Exploring the Electronic Properties of Cyclic Five-Membered 1,2,3-Triazolium Ions: A Quantum Chemical Study

Kanika Manchanda, Nabajyoti Patra, Lahu N. Dayare and Prasad V. Bharatam

J. Phys. Chem. A, 2025, 129, 4654
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Introducing a new model based on electronegativity equalization principle for the analysis of the natural bond orbital reactivity in the c‐DFT background

Jesús Sánchez‐Márquez, David Zorrilla Cuenca, Manuel Fernández Núñez and Víctor Jesus García Hernández

Int J of Quantum Chemistry, 2022, 122
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Exploration of Anti-HIV Phytocompounds against SARS-CoV-2 Main Protease: Structure-Based Screening, Molecular Simulation, ADME Analysis and Conceptual DFT Studies

Mahadevamurthy Murali, Hittanahallikoppal Gajendramurthy Gowtham, Natarajamurthy Shilpa, Hemanth Kumar Naguvanahalli Krishnappa, Ana E. Ledesma, Anisha S. Jain, Ali A. Shati, Mohammad Y. Alfaifi, Serag Eldin I. Elbehairi, Raghu Ram Achar, Ekaterina Silina, Victor Stupin, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Kestur Nagaraj Amruthesh, Chandan Shivamallu, Shiva Prasad Kollur and Daniel Glossman-Mitnik

Molecules, 2022, 27, 8288
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Influence of Nitrogen Doping on Vacancy-Engineered T-Graphene Fragments: Insights into Electronic and Optical Properties

Jyotirmoy Deb and Pratim Kumar Chattaraj

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

Prasenjit Das and Pratim Kumar Chattaraj

Chemistry, 2022, 4, 1723
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Applications of conceptual density functional theory in reference to quantitative structure–activity / property relationship

Pooja Sharma, Prabhat Ranjan and Tanmoy Chakraborty

Molecular Physics, 2024, 122
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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

Mrinal Kanti Dash, Santanab Giri and Gourisankar Roymahapatra

Computational and Theoretical Chemistry, 2023, 1230, 114362
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Aromatic Clusters and Hydrogen Storage

Sukanta Mondal and Pratim Kumar Chattaraj

Energies, 2023, 16, 2833
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Effectiveness electronic density‐based descriptor to index hard–hard interaction

Brahim Benomrane, Farouk Hamza Reguig and Abdelghani Mohamed Krallafa

J of Physical Organic Chem, 2022, 35
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Charge Transfer Is Promoted by Electronic Heat Exchange in Atoms and Molecules

Marco Franco-Pérez and José L. Gázquez

J. Phys. Chem. Lett., 2025, 16, 2283
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Phenylamine/Amide Grafted in Silica as Sensing Nanocomposites for the Removal of Carbamazepine: A DFT Approach

Manuel Algarra, Shehdeh Jodeh, Israa Aqel, Ghadir Hanbali, Smaail Radi, Said Tighadouini, Raed Alkowni, Juan Soto, Subhi Samhan, Savaş Kaya and Konstantin Katin

Chemosensors, 2022, 10, 76
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Virtual Screening for Potential Phytobioactives as Therapeutic Leads to Inhibit NQO1 for Selective Anticancer Therapy

Bhargav Shreevatsa, Chandan Dharmashekara, Vikas Halasumane Swamy, Meghana V. Gowda, Raghu Ram Achar, Vivek Hamse Kameshwar, Rajesh Kumar Thimmulappa, Asad Syed, Abdallah M. Elgorban, Salim S. Al-Rejaie, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Chandan Shivamallu, Shiva Prasad Kollur and Daniel Glossman-Mitnik

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

Sushma Pradeep, Anisha S. Jain, Chandan Dharmashekara, Shashanka K. Prasad, Nagaraju Akshatha, R. Pruthvish, Raghavendra G Amachawadi, Chandrashekar Srinivasa, Asad Syed, Abdallah M. Elgorban, Abdulaziz A. Al Kheraif, Joaquín Ortega-Castro, Juan Frau, Norma Flores-Holguín, Chandan Shivamallu, Shiva Prasad Kollur and Daniel Glossman-Mitnik

Front. Chem., 2021, 9
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Synthesis of Disubstituted Carboxonium Derivatives of Closo-Decaborate Anion [2,6-B10H8O2CC6H5]−: Theoretical and Experimental Study

Ilya N. Klyukin, Anastasia V. Kolbunova, Alexander S. Novikov, Alexey V. Nelyubin, Andrey P. Zhdanov, Alexey S. Kubasov, Nikita A. Selivanov, Alexander Yu. Bykov, Konstantin Yu. Zhizhin and Nikolay T. Kuznetsov

Molecules, 2023, 28, 1757
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Exploring the reactivity landscape of bioactive peptides using conceptual DFT and molecular modeling tools

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

Computational Biology and Chemistry, 2025, 119, 108571
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Atomic Clusters: Structure, Reactivity, Bonding, and Dynamics

Ranita Pal, Arpita Poddar and Pratim Kumar Chattaraj

Front. Chem., 2021, 9
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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

Ilya N. Klyukin, Anastasia V. Kolbunova, Alexander S. Novikov, Andrey P. Zhdanov, Konstantin Yu. Zhizhin and Nikolay T. Kuznetsov

Inorganics, 2022, 10, 186
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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

Shilpa Kashyap and Kriti Batra

Molecular Physics, 2024, 122
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Exploring the Chemical and Pharmaceutical Potential of Kapakahines A–G Using Conceptual Density Functional Theory-Based Computational Peptidology

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

Computation, 2025, 13, 111
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Carbon composites for rapid and effective photodegradation of 4-halogenophenols: characterization, removal performance, and computational studies

Halyna Yankovych, Gergo Bodnár, Michael S. Elsaesser, Maksym Fizer, Liudmyla Storozhuk, Hristo Kolev, Inna Melnyk and Miroslava Václavíková

Journal of Photochemistry and Photobiology A: Chemistry, 2023, 441, 114753
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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

J. Phys. Chem. A, 2021, 125, 10514
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Exploring the potential and limitations of cyclopeptides as pharmaceutical drugs: a computational peptidology approach to the study of grassypeptolides A-G

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

Theor Chem Acc, 2023, 142
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An insight into reactivity and bioactivity properties of quorum sensing peptides against PDE10A: a computational peptidology approach

Bhargav Shreevatsa, Chandan Dharmashekara, Anisha S. Jain, Raghavendra Amachawadi, Raghu Ram Achar, Asad Syed, Chandan Shivamallu, Shiva Prasad Kollur, Juan Frau, Norma Flores-Holguín and Daniel Glossman-Mitnik

J Mol Model, 2022, 28
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Computational Organic Chemistry: The Frontier for Understanding and Designing Bioorthogonal Cycloadditions

Dennis Svatunek

Top Curr Chem (Z), 2024, 382
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Synthesis and Experimental Structure of a Multifunctional Catechol‐Azomethinebenzoic Acid, DFT/DMol3Calculations, and Molecular Docking with Hsp90

Hana Bashir Shawish, Hela Ferjani, Ismail Taban, Meftah Salah Gasibat, Eman Bashir Al‐Melah, Sascha A. Schäfer, Chahra Amairia, Waqar Saleh Abuzwaida, Yassmin Ali Alshawish and Axel Klein

ChemistrySelect, 2024, 9
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Effect of Structural Variation on Spectral, NLO Properties, and Biological Activity of Pyrrole Hydrazones

Poonam Rawat, Ram Niwas Singh, Anshu Gautam, Mukesh Kumar, Riya Singh and Poonam Bharati

ACS Omega, 2022, 7, 29571
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Effect of confinement on the structure, stability and aromaticity of Be32−

Ruchi Jha and Pratim Kumar Chattaraj

Chemical Physics Letters, 2023, 816, 140390
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Evaluation of molecular inclusion of azole antifungals by β-cyclodextrin using computational molecular approach

Riya Shikha and Sidhartha S. Kar

Discov. Chem., 2024, 1
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Variation in electrophilicity on electronic excitation

Shanti Gopal Patra, Himangshu Mondal and Pratim Kumar Chattaraj

J of Physical Organic Chem, 2023, 36
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Peri‐Fused Six‐Membered Cyclic Nitrenium Ions (PCNIs): Electronic Structure and Aromaticity

Lahu N. Dayare, Astha Gupta, Kanika Manchanda and Prasad V. Bharatam

J Comput Chem, 2025, 46
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Molecular Electrides: An In Silico Perspective

Ranajit Saha, Prasenjit Das and Pratim Kumar Chattaraj

ChemPhysChem, 2022, 23
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Experimental and theoretical approach for novel imidazolium ionic liquids as Smart Corrosion inhibitors for mild steel in 1.0 M hydrochloric acid

A. Nahlé, R. Salim, F. EL Hajjaji, E. Ech-chihbi, A. Titi, M. Messali, S. Kaya, B. El IBrahimi and M. Taleb

Arabian Journal of Chemistry, 2022, 15, 103967
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Valuable insights into the structural, electronic, and aromaticity aspects of azulene and its monophospha-derivatives

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Computational and Theoretical Chemistry, 2024, 1235, 114571
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Theoretical speculation on the chemical reaction activity site and degradation mechanism of chloramphenicol

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Small molecule activation and dehydrogenation of an amine–borane system using frustrated Lewis pairs

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Local Temperature as a Chemical Reactivity Descriptor

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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

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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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An comprehensive review on the spray pyrolysis technique: Historical context, operational factors, classifications, and product applications

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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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Plant-derived multimethacrylate dendritic monomers: Synthesis and applications in dental restorative resins

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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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First-Principles Calculations to Investigate the Stability and Thermodynamic Properties of a Newly Exposed Lithium–Gallium–Iridium-Based Full-Heusler Compound

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ACS Omega, 2023, 8, 21885
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Investigation of antitumor activity and albumin interaction of new sulfosalicylate‐based complex by spectroscopic and computational approaches

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Ag(I) decorated isomeric triazine complexes as efficient hydrogen storage materials - A theoretical investigation

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

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

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Synthesis, characterization, thermal studies, Hirshfeld surface analysis and DFT study of a strontium(II) thiocyanate complex templated by hexamethylenetetramine

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Conceptual DFT based electronic structure principles in a dynamical context

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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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Energy Insights on Dissociative Chemisorption of (H 2$$ {}_2 $$O) n=1,2,3$$ {}_{n=1,2,3} $$ on Rutile‐TiO 2$$ {}_2 $$(110)

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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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Comparative study of CO adsorption on Au, Cu, MoO2 and MoS2 2D Nanoparticles

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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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Comprehensive in silico study on lithiated Triazine isomers and its H2 storage efficiency

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Journal of the Indian Chemical Society, 2021, 98, 100134
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Advanced Technologies for Large Scale Supply of Marine Drugs

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Direct dynamics simulation of the thermal O(3P) + dimethylamine reaction in the triplet surface. I. Rate constant and product branching

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β-Hydroxy Carbonyl compounds via aldol reaction: Single crystal investigation and quantum chemical exploration for the unveiling of supramolecular behavior

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Enhancing biphenylene sensitivity for BF3 detection via nitrogen doping: A DFT study

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

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Chemistry of the interaction between Imidazole derivatives as corrosion inhibitors molecules and copper/brass/zinc surfaces: A DFT, reactive and classical molecular force fields study

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

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New solvated Mo(VI) complexes of isatin based asymmetric bisthiocarbohydrazones as potent bioactive agent: synthesis, DFT-molecular docking studies, biological activity evaluation and crystal structures

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High capacity H2 adsorption over Si4Lin (n = 1–3) binary clusters: A DFT study

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New Methods for Preparation of the Monofluorosubstituted Derivative of the closo-Borate Anion [2-B10H9F]2–, Its Properties, and Analysis of Its Reactivity

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Intermolecular interaction of azide, cyano and alkyne-N-phenethylacetamide dimers: Experimental and quantum chemical approach

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In silico design based on quantum chemical, molecular docking studies and ADMET predictions of ciprofloxacin derivatives as novel potential antibacterial and antimycrobacterium agents

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Journal of Biomolecular Structure and Dynamics, 2024, 42, 7650
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Unveiling an electronic LogP analogue within the conceptual density functional theory framework

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