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RESEARCH PAPER · Advanced Theory and Simulations · 2025

Prediction of Chemical Reactivity Parameters via Data‐Driven Approach

Sadhana Barman, Utpal Sarkar

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10 direct citing papers in this saved network. Explore the next layer with second-order citations.

Open in your workspace →Saved 2026-10-14 · complete coverage
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Prediction of Chemical Reactivity Parameters via Data‐Driven ApproachOriginalIntegrated computational and experimental investigation of bioactive ZIF-67/ZIF-8 frameworks loaded with saponin and apigenin for antibacterial applications15Computational Investigation of Mannopyranoside Derivatives as Potential Dopamine D2 Inhibitors Using DFT and Molecular Docking Approaches0Graph neural network architectures for predicting the electrophilicity index: insights from 2D and 3D molecular graph representations2Spectroscopic analysis, quantum chemical calculations and molecular docking studies of the new tridentate Schiff base copper complex functionalized with imidazole0Structural, Electronic, and Spectroscopic Insights Into Pralsetinib via Density Functional Theory and in Silico Toxicity Assessment5Quantum-designed Triple Chelate Complex of Iron, Ascorbic Acid and Vitamin B6: Complementary Stability Profiles and Colloidal Integration into Milk Micellar Systems0Artificial intelligence-based modeling and validation for prediction of drug delivery capacity and cytotoxicity in design of porous materials2Deep Learning‐Driven Quantum Chemistry Descriptors for Predicting Electrophilicity Index in Small Organic Molecules0DFT/TDDFT study on auxiliary acceptor engineering of D–A1–π1–A2–π2–A3 organic dyes for high-performance dye-sensitized solar cells0Mapping the Electronic Topography of Crotofolane Diterpenoids: CDFT Study on Bioactivity, Ambiphilic Collapse, and Steric Quenching0

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  1. Integrated computational and experimental investigation of bioactive ZIF-67/ZIF-8 frameworks loaded with saponin and apigenin for antibacterial applications

    Chemical Engineering Journal · 2025-11-26

    Seyyed Mojtaba Mousavi, Pegah Mardaneh, Alireza Poustforoosh, Sedigheh Azadi, Yasamin Ghahramani, Ahmad Gholami, Vijayakameswara Rao Neralla, Jui‐Yang Lai, Wei‐Hung Chiang

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  2. Computational Investigation of Mannopyranoside Derivatives as Potential Dopamine D2 Inhibitors Using DFT and Molecular Docking Approaches

    Computational Chemistry · 2026-01-01

    Md. Raihan Sarker, Sarkar M. A. Kawsar

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  3. Graph neural network architectures for predicting the electrophilicity index: insights from 2D and 3D molecular graph representations

    Physical Chemistry Chemical Physics · 2026-01-01

    Sandeep Kumar, Annika Bande

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  4. Spectroscopic analysis, quantum chemical calculations and molecular docking studies of the new tridentate Schiff base copper complex functionalized with imidazole

    Journal of Molecular Structure · 2026-03-30

    Sümeyye Kırkıncı Yılmaz, Enis Güzel, Ayşen Alaman Ağar, Metin Yavuz

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  5. Structural, Electronic, and Spectroscopic Insights Into Pralsetinib via Density Functional Theory and in Silico Toxicity Assessment

    ChemistrySelect · 2026-04-01

    Hanifi Kebiroglu, Ala Hamd Hssain, Sara Sabah Khaeoon Allame, Omer Kaygılı, And Niyazi Bulut

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  6. Quantum-designed Triple Chelate Complex of Iron, Ascorbic Acid and Vitamin B6: Complementary Stability Profiles and Colloidal Integration into Milk Micellar Systems

    Food Biophysics · 2026-04-24

    Artem V. Samovolov, Андрей Владимирович Блинов, А.В. Татов, Зафар Абдулович Рехман, Alexander Vladimirovich Serov, Alexey Borisovich Golik, M. A. Pirogov, Alina Askerova, Dmitry Golik, Aleksandr Osadchii, Andrey Nagdalian

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  7. Artificial intelligence-based modeling and validation for prediction of drug delivery capacity and cytotoxicity in design of porous materials

    Frontiers in Chemistry · 2026-05-14

    Sameer Alshehri, Mahboubeh Pishnamazi

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  8. Deep Learning‐Driven Quantum Chemistry Descriptors for Predicting Electrophilicity Index in Small Organic Molecules

    Advanced Theory and Simulations · 2026-06-01

    Rinu Jacob, Ramanathan Padmanaban, Nashida Poonthottathil, Sundheep Radhakrishnan, Muhammed Jeneesh Kariyottu Kuniyil

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  9. DFT/TDDFT study on auxiliary acceptor engineering of D–A1–π1–A2–π2–A3 organic dyes for high-performance dye-sensitized solar cells

    Journal of Photochemistry and Photobiology A Chemistry · 2026-08-25

    Haoyang Zhang, Yanjun Wang, Jingzhou Yin, Guodong Tang, Jianying Zhao

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  10. Mapping the Electronic Topography of Crotofolane Diterpenoids: CDFT Study on Bioactivity, Ambiphilic Collapse, and Steric Quenching

    Journal of Physical Organic Chemistry · 2026-10-01

    Emilio Squitieri

    Read original paper ↗ ·
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