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Journal of Computational Chemistry|October 16, 2018
Rational designing of 8-hydroxyquinolin-imidazolinone-based fluorescent protein mutants with dramatically red shifted emission: A computational studyXian Chen, Jian Song, Zhe-Ning Chen, et al.Journal of Computational Chemistry|April 25, 2008
Exploring the conformational space of Vpu from HIV-1: a versatile adaptable proteinJens Krüger, Wolfgang B FischerJournal of Computational Chemistry|July 2, 2026
PES2MP: A Python Application for Automating Collisional Dynamics of Linear Rigid-RotorsApoorv Kushwaha, Pooja Chahal, Habit Tatin, et al.Journal of Computational Chemistry|July 7, 2026
Reaction Enumeration Based on NBO-Informed Molecular GraphsJavier E Alfonso-Ramos, Thijs StuyverJournal of Computational Chemistry|July 7, 2026
Nuclear Quantum Effects on the Organic Bifurcation Reaction in Microsolvated Water Clusters: Ring-Polymer Molecular Dynamics Calculations Using an Explicit Solvation ModelShoto Nakagawa, Hayato Matsubuchi, Haruki Ota, et al.Journal of Computational Chemistry|July 9, 2026
The Chemical Smiler: CHEMICal Abstraction Leading to SMILEs of ReferenceDavide Luciani, Anna Lombardo, Emilio BenfenatiJournal of Computational Chemistry|July 3, 2026
Projection-Modified Direct Inversion in the Iterative Subspace: A Memory-Efficient Convergence Method for the Extended Molecular Ornstein-Zernike TheoryYusei Matsui, Norio YoshidaJournal of Computational Chemistry|July 29, 2026
WFX Molecular Fragment References for Hirshfeld Charge-Transfer Analysis in Non-Covalent ComplexesJorge Garza, Rubicelia VargasJournal of Computational Chemistry|July 17, 2026
Electron Affinity of Actinide (IV) Carboxylate Complexes From MN12-L Density-Functional Calculations and Explainable Machine LearningAli A Khairbek, Mohammad Abd Al-Hakim Badawi, Ralph Puchta, et al.Journal of Computational Chemistry|July 21, 2026
How Structural Subtleties Modulate Excited-State Lifetimes in Cyclometalated Cobalt(III) Complexes: Nonadiabatic Molecular Dynamics StudyHamada Rezk, Oliver Kühn, Olga S BokarevaPageof 598