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Journal of Computational Chemistry|January 11, 2024
Evaluating quantum entanglement generation in two-dimensional graphene systems through lithium ion interactions: A DFT-based studyLucas de S Silva, Guilherme Colherinhas, Wesley B CardosoJournal of Computational Chemistry|January 12, 2024
Unraveling the effect of aromaticity for the dynamics of excited states of single benzene fluorophoresMichael Filatov, Vladimir Mironov, Elfi KrakaJournal of Computational Chemistry|January 3, 2024
Theoretical investigations of the substituent effect on the opto-electronic properties of the linearly fused napthadithiophene-based moleculesJothi Balakrishnan, Pavithrakumar Muthukumar, David Stephen Arputharaj, et al.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 YoshidaPageof 595