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Journal of Computational Chemistry|July 23, 2025
Reduction-Induced Structural and Motional Changes of Plant-Type Ferredoxin Using Molecular Dynamics and Umbrella Sampling SimulationsTomoki Nakayoshi, Yusuke Ohnishi, Hideaki Tanaka, et al.Journal of Computational Chemistry|June 29, 2025
Extremely High RAHB Energies Quantified via a Molecular Tailoring Approach in Fused-Ring Tropolones and Their Effect on the Electronic Structure and Optical PropertiesAndrei V Afonin, Danuta Rusinska-Roszak, Alexander V VashchenkoJournal of Computational Chemistry|June 20, 2025
Revisiting the "Cluster-In-Solvent" Approach for Computational Spectroscopy: The Vibrational Circular Dichroism as a Test CaseSrilatha Arra, Isabella Daidone, Massimiliano AschiJournal of Computational Chemistry|December 14, 2025
DFT Analysis of Stacking Interactions and Cyclic H-Bond Cooperativity in G-QuadruplexesSoorya E, Subhash S PingaleJournal of Computational Chemistry|December 5, 2025
QM/MM Free Energy Calculations of IRE1 Reveal a Unique Protonation State of the Catalytic Lys599Antonio Carlesso, Paolo Conflitti, Sayyed Jalil Mahdizadeh, et al.Journal of Computational Chemistry|November 29, 2025
The (Anti)aromatic Properties of Cyclo[n]Carbons: Myth or Reality?O A Stasyuk, G George, C Curutchet, et al.Journal of Computational Chemistry|December 19, 2024
MARVEL Analysis of High-Resolution Rovibrational Spectra of 16O13C18OAla'a A A Azzam, Jonathan Tennyson, Sergei N Yurchenko, et al.Journal of Computational Chemistry|December 24, 2024
A Polarizable CASSCF/MM Approach Using the Interface Between OpenMMPol Library and CfourTommaso Nottoli, Mattia Bondanza, Filippo Lipparini, et al.Journal of Computational Chemistry|February 8, 2025
Elongation Method-Based Alternating Multi-Directional Automated Property Optimization Process and Its ApplicationShichen Lin, Yuuichi Orimoto, Yuriko AokiJournal of Computational Chemistry|February 4, 2025
Molecular and Electronic Structure and Properties of the Single Benzene-Based Fluorophores Containing Guanidine SubunitZoran Glasovac, Davor Margetić, Ivana AntolPageof 593