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Journal of Computational Chemistry|February 25, 2025
Infrared Spectrum and UV-Triggered Transformations of Matrix-Isolated Meta-Fluorothiophenol Supported by Ground and Excited State Theoretical CalculationsA J Lopes Jesus, J R Lucena, G P Rodrigues, et al.Journal of Computational Chemistry|February 19, 2025
Structures and Solvation Energies Effects Versus Temperature. An MP2 Investigations in the Framework of Cluster ModelAwatef Hattab, Alhadji Malloum, Zoubeida Dhaouadi, et al.Journal of Computational Chemistry|February 21, 2025
Increase Docking Score Screening Power by Simple Fusion With CNNscoreHuicong Liang, Aowei Xie, Ning Hou, et al.Journal of Computational Chemistry|February 13, 2025
Evaluation of Density-Functional Tight-Binding Methods for Simulation of Protic Molecular Ion PairsTyler Walker, Van-Quan Vuong, Stephan Irle, et al.Journal of Computational Chemistry|February 12, 2025
Effects of a Polarizable Force Field on Membrane Dynamics: Surface Viscosity, Lipid Diffusion, and Peptide Induced Pore FormationRichard M Venable, Anthony J Pane, Amy Rice, et al.Journal of Computational Chemistry|February 13, 2025
Scaling of the GROMACS Molecular Dynamics Code to 65k CPU Cores on an HPC ClusterCarsten Kutzner, Vedran Miletić, Karen Palacio Rodríguez, et al.Journal of Computational Chemistry|January 24, 2025
A Highly Correlated, Multireference Study of the Lowest Lying Singlet and Triplet States of the Four Thiophene DiradicalsJoshua Pandian, Khanh Vu, Jules Tshishimbi Muya, et al.Journal of Computational Chemistry|January 27, 2025
Decision Trees for the Recognition of Metal-Centered Chirality in Coordination ComplexesGabriel H L Munguba, Mateus F da Silva, Frederico T Silva, et al.Journal of Computational Chemistry|January 28, 2025
Mechanism of the Non-Kasha Fluorescence in PyreneSourav Majumdar, Robin Grotjahn, Ahmadreza Rajabi, et al.Journal of Computational Chemistry|January 29, 2025
PSSKB: A Web Application to Study Protein StructuresDenis V Petrovskiy, Kirill S Nikolsky, Liudmila I Kulikova, et al.Pageof 598