Shaaban K. Mohamed, Subramani Karthikeyan, Etify A. Bakhite, Chin-Hung Lai, Suzan Abulhassan, Islam S. Marae, Rashad Al-Salahi, Safiyyah A.H. Al-Waleedy, Joel T. Mague and Youness El Bakri

Journal of Molecular Structure, 2023, 1294, 136475
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Revisiting caffeate’s capabilities as a complexation agent to silver cation in mining processes by means of the dual descriptor—a conceptual DFT approach

Jorge Ignacio Martínez-Araya

J Mol Model, 2012, 18, 4299
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Local Molecular Reactivity of the Colored Dansylglycine in Water and Dioxane Studied through Conceptual DFT

Juan Frau and Daniel Glossman-Mitnik

Journal of Chemistry, 2018, 2018, 1
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Proton–coupled electron transfer versus hydrogen atom transfer: A density functional reactivity theory characterization

Aiguo Zhong, Canghua Ge, Huading Liang, Huajiang Jiang and Qizhong Zhou

Computational and Theoretical Chemistry, 2012, 988, 13
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Orbital-Weighted Dual Descriptor for the Study of Local Reactivity of Systems with (Quasi-) Degenerate States

Ricardo Pino-Rios, Diego Inostroza, Gloria Cárdenas-Jirón and William Tiznado

J. Phys. Chem. A, 2019, 123, 10556
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Spectroscopic, XRD, Hirshfeld surface and DFT approach (chemical activity, ECT, NBO, FFA, NLO, MEP, NPA& MPA) of (E)-4-bromo-2-[(4-bromophenylimino)methyl]-6-ethoxyphenol

Zeynep Demircioğlu, Gökhan Kaştaş, Çiğdem Albayrak Kaştaş and René Frank

Journal of Molecular Structure, 2019, 1191, 129
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DFT study of the stereo-selectivity of oxygenated heterocycles from 10 to 12 links

Hafida Merouani, Christophe Morell, Nadia Ouddai and Henry Chermette

Can. J. Chem., 2013, 91, 811
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Density Functional Reactivity Theory Characterizes Charge Separation Propensity in Proton-Coupled Electron Transfer Reactions

Shubin Liu, Daniel H. Ess and Cynthia K. Schauer

J. Phys. Chem. A, 2011, 115, 4738
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Conceptual density functional theory study on dichloropyridines as ambiphilic molecules

Afshan Mohajeri and Mojtaba Alipour

Struct Chem, 2010, 21, 727
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Geometrical distortions and charge transfer in munchnöne regio‐selectivity: A conceptual density functional study

Marco Martínez González, David Hernández‐Castillo, Luis A. Montero‐Cabrera and Ramón Alain Miranda‐Quintana

Int J of Quantum Chemistry, 2017, 117
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Synthesis, Crystal Structure, Hirshfeld Surface Analysis, and Computational Approach of a New Pyrazolo[3,4-g]isoquinoline Derivative as Potent against Leucine-Rich Repeat Kinase 2 (LRRK2)

Etify A. Bakhite, Shaaban Kamel Mohamed, Chin-Hung Lai, Karthikeyan Subramani, Islam S. Marae, Suzan Abuelhassan, Abdelhamid A. E. Soliman, Mohamed S. K. Youssef, Hatem A. Abuelizz, Joel T. Mague, Rashad Al-Salahi and Youness El Bakri

ACS Omega, 2024, 9, 30751
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Aggregation induced emission of 9-Anthraldehyde microstructures and its selective sensing behavior towards picric acid

Debasish Das, Ashim Maity, Milan Shyamal, Samir Maity, Naren Mudi and Ajay Misra

Journal of Molecular Liquids, 2018, 261, 446
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Computational Nutraceutics: Chemical Reactivity Properties of the Flavonoid Naringin by Means of Conceptual DFT

Jorge Ignacio Martínez-Araya, Guillermo Salgado-Morán, Daniel Glossman-Mitnik and Juan S. Gómez-Jeria

Journal of Chemistry, 2013, 2013
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Characterization of the Chemical Behavior of the Low Excited States through a Local Chemical Potential

Christophe Morell, Vanessa Labet, André Grand, Paul W. Ayers, Frank De Proft, Paul Geerlings and Henry Chermette

J. Chem. Theory Comput., 2009, 5, 2274
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Comparative Study of the Chemical Reactivity of Helical Peptide Models for Protein Glycation

Juan Frau and Daniel Glossman-Mitnik

CC, 2017, 05, 65
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A comparison of the chemical reactivity of naringenin calculated with the M06 family of density functionals

Daniel Glossman-Mitnik

Chemistry Central Journal, 2013, 7
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Synthesis of β‐Substituted meso‐Tetraaryl‐21,23‐dithiaporphyrins by Heck Reaction

Luana da S. M. Forezi, Ana T. P. C. Gomes, Maria G. P. M. S. Neves, Vitor F. Ferreira, Fernanda da C. S. Boechat, Maria C. B. V. de Souza and José A. S. Cavaleiro

Eur J Org Chem, 2015, 2015, 5909
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The dual descriptor: Working equations applied on electronic open-shell molecular systems

Jorge Ignacio Martínez Araya

Chemical Physics Letters, 2011, 506, 104
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Chemical reactivity theory (CRT) study of small drug-like biologically active molecules

Ruby Srivastava

Journal of Biomolecular Structure and Dynamics, 2021, 39, 943
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Predicting Reaction Feasibility and Selectivity of Aromatic C─H Thianthrenation with a QM–ML Hybrid Approach

Lukas M. Sigmund, Tina Seifert, Riya Halder, Giulia Bergonzini, Magnus J. Johansson, Per‐Ola Norrby, Kjell Jorner and Mikhail Kabeshov

Angew Chem Int Ed, 2025, 64
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Application of dual descriptor to understand the activity of C u/Z r O 2 catalysts in the water gas shift reaction

María Luisa Cerón and Mònica Calatayud

J Mol Model, 2017, 23
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Condensed descriptors for reactivity: A methodological study

François Zielinski, Vincent Tognetti and Laurent Joubert

Chemical Physics Letters, 2012, 527, 67
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An intermediate level of approximation for computing the dual descriptor

Jorge Ignacio Martínez-Araya

J Mol Model, 2013, 19, 2811
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Molecular Reactivity and Absorption Properties of Melanoidin Blue-G1 through Conceptual DFT

Juan Frau and Daniel Glossman-Mitnik

Molecules, 2018, 23, 559
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Synthesis, structural, spectroscopic, intermolecular interactions, kinetic stability, charge transfer method with DNA bases and electronic properties of (E)-3-(2-ethoxyphenyl)-5-(3-(2-methoxyphenyl)-4methylthiazol-2(3H)-ylidene)-2-thioxothiazolidin-4-one: Computational and experimental approach

Asma Nekrouf, Khaled Toubal, Youcef Megrouss, Nour El Houda Belkafouf, Ahmed Djafri, Nawel Khelloul, Jean-Claude Daran, Ayada Djafri and Abdelkader Chouaih

Journal of Molecular Structure, 2022, 1262, 133002
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Intramolecular charge transfer model in fluorescence processes

Alejandro Piedras, Badhin Gómez, Javier Carmona-Espíndola, Rubén Arroyo and José L. Gázquez

Theor Chem Acc, 2016, 135
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Invariance of electrophilicity of independent fragments. Application to intramolecular Diels–Alder reactions

Jorge Soto-Delgado, Arie Aizman, Luis R. Domingo and Renato Contreras

Chemical Physics Letters, 2010, 499, 272
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Local hardness equalization and the principle of maximum hardness

José L. Gázquez, Alberto Vela and Pratim K. Chattaraj

The Journal of Chemical Physics, 2013, 138
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Possible Use of Group 4 Metallocene Methyl Cations as Potential Neutralizers for FOX‐7

Jorge M. del Campo and Jorge Ignacio Martínez‐Araya

Propellants Explo Pyrotec, 2014, 39, 890
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A conceptual DFT study of the molecular properties of glycating carbonyl compounds

Juan Frau and Daniel Glossman-Mitnik

Chemistry Central Journal, 2017, 11
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Double Gold Activation of 1‐Ethynyl‐2‐(Phenylethynyl)Benzene Toward 5‐exo‐dig and 6‐endo‐dig Cyclization Reactions

Nery Villegas‐Escobar, Mie Højer Larsen (née Vilhelmsen), Soledad Gutiérrez‐Oliva, A. Stephen K. Hashmi and Alejandro Toro‐Labbé

Chemistry A European J, 2017, 23, 13360
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Microwave-assisted synthesis of 2’-hydroxychalcone derivatives in 1-decyl-3-methylimidazolium bromide ionic liquid and its computational study

Prisma Silviya Auliawati, Atthar Luqman Ivansyah and Deana Wahyuningrum

R. Soc. Open Sci., 2025, 12
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New tetrahydroisoquinoline-4-carbonitrile derivatives as potent agents against cyclin-dependent kinases, crystal structures, and computational studies

Youness El Bakri, Subramani Karthikeyan, Chin-Hung Lai, Etify A. Bakhite, Iqrar Ahmad, Abdu E. Abdel-Rahman, Suzan Abuelhassan, Islam S. Marae, Shaaban K. Mohamed and Joel T. Mague

Journal of Biomolecular Structure and Dynamics, 2024, 42, 5053
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Analysis in silico of chemical reactivity employing the local hyper‐softness in some classic aromatic compounds, boron aromatic clusters and all‐metal aromatic clusters

Jorge I. Martínez‐Araya and Rafael Islas

J Comput Chem, 2022, 43, 29
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Chemical Reactivity Theory (CRT) Study of the Melanoidin M8: Local Conceptual Density Functional Theory Descriptors

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

CMB, 2018, 08, 80
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Understanding the [2n+2n] reaction mechanism between a carbenoid intermediate and CO2

Luis R. Domingo, Mar Ríos-Gutiérrez, Patricia Pérez and Eduardo Chamorro

Molecular Physics, 2016, 114, 1374
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Predicting Reaction Feasibility and Selectivity of Aromatic C─H Thianthrenation with a QM–ML Hybrid Approach

Lukas M. Sigmund, Tina Seifert, Riya Halder, Giulia Bergonzini, Magnus J. Johansson, Per‐Ola Norrby, Kjell Jorner and Mikhail Kabeshov

Angewandte Chemie, 2025, 137
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Neither more nor less: Four types of carbon–carbon bonds in C20 revealed using local hyper-softness

Jorge I. Martínez-Araya, Samir Kenouche, Francisco Barrios, Tian Lu and Hiroshi Kawabata

Computational and Theoretical Chemistry, 2025, 1252, 115328
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Fukui and dual-descriptor matrices in the basis-set representation: A spin-free approach

Diego R. Alcoba, William Tiznado, Ofelia B. Oña, Alicia Torre and Luis Lain

Chemical Physics Letters, 2012, 533, 114
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A theoretical study on antioxidant activity of ferulic acid and its ester derivatives

Romesh Borgohain, Jyotirekha G. Handique, Ankur Kanti Guha and Sanjay Pratihar

J. Theor. Comput. Chem., 2016, 15, 1650028
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A Machine Learning-Guided Study of Structure–Reactivity Relationships in Diels–Alder Cycloadditions

Amir Mahdian, Kaveh Farshadfar and Kari Laasonen

J. Org. Chem., 2026, 91, 1329
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Spectroscopic, Hirshfeld surface, X-ray diffraction methodologies and local & global chemical activity calculations of 5-(2-methoxy-4-(prop-1-en-1-yl)phenoxy)pyrazine-2,3-dicarbonitrile

Zeynep Demircioğlu, Cem Cüneyt Ersanli, Günay Kaya kantar and Selami Şaşmaz

Journal of Molecular Structure, 2019, 1181, 25
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Evaluation of the pK's of Quinazoline derivatives : Usage of quantum mechanical based descriptors

Melisa Kiran, Zeynep Pinar Haslak, Halit Ates, Viktorya Aviyente and Fatma Ahu Akin

Journal of Molecular Structure, 2024, 1303, 137552
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Morphology directing synthesis of benzo[a]pyrene microstructures and their photo physical properties

Debasish Das, Gobinda P. Sahoo, Prativa Mazumdar, Asim Maity, Dipankar Chattopadhyay, Guillermo Salgado-Morán and Ajay Misra

Journal of Molecular Liquids, 2015, 206, 47
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Computational chemistry of natural products: a comparison of the chemical reactivity of isonaringin calculated with the M06 family of density functionals

Daniel Glossman-Mitnik

J Mol Model, 2014, 20
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Quantifying electro/nucleophilicity by partitioning the dual descriptor

Vincent Tognetti, Christophe Morell and Laurent Joubert

J Comput Chem, 2015, 36, 649
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Conceptual DFT analysis of the regioselectivity of 1,3-dipolar cycloadditions: nitrones as a case of study

Ramón Alain Miranda-Quintana, Marco Martínez González, David Hernández-Castillo, Luis A. Montero-Cabrera, Paul W. Ayers and Christophe Morell

J Mol Model, 2017, 23
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Conceptual DFT Descriptors of Amino Acids with Potential Corrosion Inhibition Properties Calculated with the Latest Minnesota Density Functionals

Juan Frau and Daniel Glossman-Mitnik

Front. Chem., 2017, 5
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4-(2-Methoxy-4-(prop-1-enyl)phenoxy)phthalonitrile; synthesis, characterization, Hirshfeld surface analysis and chemical activity studies

Cem Cüneyt Ersanli, Günay Kaya Kantar, Zeynep Demircioğlu and Selami Şaşmaz

Molecular Crystals and Liquid Crystals, 2018, 667, 88
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DFT and Monte Carlo Study of Chalcone Compounds as Corrosion Inhibitors: Influence of Various Substituents (R = Cl, Br, CH3, OCH3, NH2, OH, N(CH3)2, H, COOH)

Yousif Hussein Azeez, Rebaz Obaid Kareem, Rebaz Anwar Omer, Lana Omer Ahmed, Ibrahim Nazem Qader and Karukh Ali Babakr

Computational and Theoretical Chemistry, 2025, 1247, 115161
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Expanding horizons in conceptual density functional theory: Novel ensembles and descriptors to decipher reactivity patterns

Guillaume Hoffmann, Frédéric Guégan, Vanessa Labet, Laurent Joubert, Henry Chermette, Christophe Morell and Vincent Tognetti

J Comput Chem, 2024, 45, 1716
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Explaining reaction mechanisms using the dual descriptor: a complementary tool to the molecular electrostatic potential

Jorge Ignacio Martínez-Araya

J Mol Model, 2013, 19, 2715
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Why is the dual descriptor a more accurate local reactivity descriptor than Fukui functions?

Jorge Ignacio Martínez-Araya

J Math Chem, 2015, 53, 451
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WATER ROLE ON DIELS-ALDER REACTION OFPRENYLATED FLAVONOIDFORMATIONIN Boesenbergia pandurata: MECHANISM STUDY

Rahmanto Aryabraga Rusdipoetra and Kautsar Ul Haq

JKR, 2023, 8, 131
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A 3D visualization of the substituent effect

Jorge I. Martínez-Araya, Diana Yepes and Pablo Jaque

J Mol Model, 2018, 24
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Chemical reactivity of 3-substituted-6,8-dimethylchromones towards 1H-benzimidazol-2-ylacetonitrile and 5-amino-2,4-dihydro-3H-pyrazol-3-one: Spectroscopic, theoretical and in silico ADME studies

Al-Shimaa Badran and Magdy A. Ibrahim

Journal of Molecular Structure, 2023, 1291, 136023
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Why are the local hyper-softness and the local softness more appropriate local reactivity descriptors than the dual descriptor and the Fukui function, respectively?

Jorge I. Martínez-Araya

J Math Chem, 2024, 62, 461
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A Molecular Electron Density Theory Study of the Chemical Reactivity of Cis- and Trans-Resveratrol

Juan Frau, Francisco Muñoz and Daniel Glossman-Mitnik

Molecules, 2016, 21, 1650
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Excited state reactivity index theory application for small moieties

Abhijit Chatterjee

Int J of Quantum Chemistry, 2011, 111, 3821
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Blue M2: an intermediate melanoidin studied via conceptual DFT

Juan Frau and Daniel Glossman-Mitnik

J Mol Model, 2018, 24
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Correlating the vibrational spectra of structurally related molecules: A spectroscopic measure of similarity

Yunwen Tao, Wenli Zou, Dieter Cremer and Elfi Kraka

J Comput Chem, 2018, 39, 293
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The substituent effect from the perspective of local hyper-softness. An example applied on normeloxicam, meloxicam and 4-meloxicam: Non-steroidal anti-inflammatory drugs

Jorge Ignacio Martínez-Araya and Daniel Glossman-Mitnik

Chemical Physics Letters, 2015, 618, 162
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Chemical Reactivity Descriptors for Ambiphilic Reagents: Dual Descriptor, Local Hypersoftness, and Electrostatic Potential

Carlos Cárdenas, Nataly Rabi, Paul W. Ayers, Christophe Morell, Paula Jaramillo and Patricio Fuentealba

J. Phys. Chem. A, 2009, 113, 8660
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Computational Study of the Chemical Reactivity Properties of the Rhodamine B Molecule

Daniel Glossman-Mitnik

Procedia Computer Science, 2013, 18, 816
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Computational study of the chemical reactivity of the Blue-M1 intermediate melanoidin

Juan Frau and Daniel Glossman-Mitnik

Computational and Theoretical Chemistry, 2018, 1134, 22
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Use of the Dual Potential to Rationalize the Occurrence of Some DNA Lesions (Pyrimidic Dimers)

Christophe Morell, Vanessa Labet, Paul W. Ayers, Luigi Genovese, André Grand and Henry Chermette

J. Phys. Chem. A, 2011, 115, 8032
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A theoretical assessment of antioxidant capacity of flavonoids by means of local hyper–softness

Claudia Sandoval-Yañez, Carolina Mascayano and Jorge I. Martínez-Araya

Arabian Journal of Chemistry, 2018, 11, 554
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Theoretical study of cyano‐promoted intramolecular aza‐Diels–Alder reaction

Chin‐Hung Lai, Cheng‐En Yang, Yang‐Chang Wu, Youness El Bakri, Eduardo Chamorro and Ta‐Hsien Chuang

J of Physical Organic Chem, 2023, 36
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Explaining Some Anomalies in Catalytic Activity Values in Some Zirconocene Methyl Cations: Local Hyper-Softness

Jorge Ignacio Martínez-Araya

J. Phys. Chem. C, 2013, 117, 24773
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Introducing new reactivity descriptors: “Bond reactivity indices.” Comparison of the new definitions and atomic reactivity indices

Jesús Sánchez-Márquez

The Journal of Chemical Physics, 2016, 145
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Computational Nanochemistry Report on the Oxicams—Conceptual DFT Indices and Chemical Reactivity

Jorge Ignacio Martínez-Araya, Guillermo Salgado-Morán and Daniel Glossman-Mitnik

J. Phys. Chem. B, 2013, 117, 6339
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Molecular Interactions From the Density Functional Theory for Chemical Reactivity: The Interaction Energy Between Two-Reagents

Ramón Alain Miranda-Quintana, Farnaz Heidar-Zadeh, Stijn Fias, Allison E. A. Chapman, Shubin Liu, Christophe Morell, Tatiana Gómez, Carlos Cárdenas and Paul W. Ayers

Front. Chem., 2022, 10
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The dual descriptor potential

Jorge I. Martínez-Araya

J Math Chem, 2024, 62, 1094
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The study of the PES and the reaction mechanism between ketene and Lithium Carbenoids and the formation of cyclopropanone

Daniel Villablanca, Sasha Gazzari and Bárbara Herrera

Theor Chem Acc, 2023, 142
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Metal-Free Decarboxylative Hetero-Diels–Alder Synthesis of 3-Hydroxypyridines: A Rapid Access toN-Fused Bicyclic Hydroxypiperidine Scaffolds

Laurie-Anne Jouanno, Vincent Di Mascio, Vincent Tognetti, Laurent Joubert, Cyrille Sabot and Pierre-Yves Renard

J. Org. Chem., 2014, 79, 1303
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Why Low Valent Lead(II) Hydride Complex Would be a Better Catalyst for CO2 Activation than Its 14 Group Analogues?

Nery Villegas-Escobar, Daniela E. Ortega, Diego Cortés-Arriagada, Rocío Durán, Diana Yepes, Soledad Gutiérrez-Oliva and Alejandro Toro-Labbé

J. Phys. Chem. C, 2017, 121, 12127
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Relationships between the third-order reactivity indicators in chemical density-functional theory

Carlos Cárdenas, Eleonora Echegaray, Debajit Chakraborty, James S. M. Anderson and Paul W. Ayers

The Journal of Chemical Physics, 2009, 130
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2-kloro-1-(6-floro-3,4-dihidro-2H-kromen-2yl)ethanon Yapısının Yoğunluk Fonksiyonel Kuramı İle Kimyasal Aktivite Hesaplamaları

Zeynep DEMİRCİOĞLU and Serap UZUN

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 2022, 12, 217
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Synthesis, crystallographic, spectroscopic, quantum chemical studies and anticancer activity of novel pyrazoline derivative

Huda Khanam, Shama Parveen, Anil Kumar Gautam, Akshay, Anoop Kumar Gupta, Monisha Banerjee, Jyoti Pandey, Monal Singh, Devendra Pratap Rao, Rohit Kumar Maurya, Amit Kumar Gautam, Hardesh K. Maurya and Yashveer Gautam

Journal of Molecular Structure, 2025, 1342, 142742
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