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Journal of Computational Chemistry|November 8, 2024
DC24: A new density coherence functional for multiconfiguration density-coherence functional theoryDayou Zhang, Yinan Shu, Donald G TruhlarJournal of Computational Chemistry|December 5, 2024
Single-Walled ZnSe Nanotubes for High-Performance Photodetectors: A Computational PredictionShuang Meng, Wenhui Li, Jia ZhouJournal of Computational Chemistry|December 5, 2024
Exploring Inhibition Mechanisms in Wildtype and T315I BCR-ABL1: An In Silico Approach Integrating Virtual Screening, MD Simulations, and MM-GBSA AnalysisOzlen Balta, Ercument Yilmaz, Gizem Tatar YilmazJournal of Computational Chemistry|December 5, 2024
Exploring the Possibility of a Planar Tetracoordinate Boron in BXY3 (X = B, Al, Ga; Y = C, Si, Ge) Clusters: A Theoretical StudyBhrigu Chakraborty, Pratim Kumar ChattarajJournal of Computational Chemistry|December 6, 2024
Modulating the oxygen affinity of porphyrins with metals, ligands, and functional groups: A DFT studySebastian Ovalle, Cecile Malardier-JugrootJournal of Computational Chemistry|March 11, 2025
Single- and Three-Photon Ionization of in Presence of Fano ResonancesVinay Pramod Majety, Armin ScrinziJournal of Computational Chemistry|March 11, 2025
Unraveling Solvent and Substituent Effects in the Photodynamics of Light-Dependent Microtubule Inhibitors for Cancer PhototherapyAmirhossein Bakhtiiari, Ruibin LiangJournal of Computational Chemistry|March 10, 2025
Reversible Hydrogen Storage by Planar Hypercoordinate Hydrogen ClustersKangkan Sarmah, Ankur K GuhaJournal of Computational Chemistry|March 13, 2025
Mechanistic Insight on Ethanol Driven Swelling and Disruption of Cholesterol Containing Biomimetic Vesicles From Coarse-Grained Molecular DynamicsShobhna, Ayishwarya Dutta, Hemant K KashyapJournal of Computational Chemistry|March 12, 2025
Multiscale Differential Geometry Learning for Protein Flexibility AnalysisHongsong Feng, Jeffrey Y Zhao, Guo-Wei WeiPageof 598