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Journal of Computational Chemistry|December 12, 2007
Reactive force fields for proton transfer dynamicsSven Lammers, Stephan Lutz, Markus MeuwlyJournal of Computational Chemistry|February 16, 2006
A comparative theoretical study of dipeptide solvation in waterHåkan W Hugosson, Alessandro Laio, Patrick Maurer, et al.Journal of Computational Chemistry|February 18, 2006
Heuristic molecular lipophilicity potential (HMLP): lipophilicity and hydrophilicity of amino acid side chainsQi-Shi Du, Da-Peng Li, Wen-Zhang He, et al.Journal of Computational Chemistry|January 5, 2026
Improving Energy and Molecular Properties by Convergence of the One-Particle Reduced Density Matrix in Variational Quantum Eigensolvers (VQE)Amanda Marques de Lima, Erico Souza Teixeira, Eivson Darlivam Rodrigues de Aguiar Silva, et al.Journal of Computational Chemistry|February 8, 2006
Ylidic radical-molecule reactionsHong-Bin Xie, Yi-Hong Ding, Chia-Chung SunJournal of Computational Chemistry|February 14, 2006
An orbital localization criterion based on the theory of "fuzzy" atomsDiego R Alcoba, Luis Lain, Alicia Torre, et al.Journal of Computational Chemistry|January 19, 2006
An algorithm for the uniform sampling of iso-energy surfaces and for the calculation of microcanonical averagesArnaldo RapalloJournal of Computational Chemistry|January 19, 2006
On the reversible O2 binding of the Fe-porphyrin complexHiroyuki Nakashima, Jun-Ya Hasegawa, Hiroshi NakatsujiJournal of Computational Chemistry|January 19, 2006
Systematic Gaussian basis-set limit using completeness-optimized primitive sets. A case for magnetic propertiesPekka Manninen, Juha VaaraJournal of Computational Chemistry|January 19, 2006
Relativistic correlating basis sets for lanthanide atoms from Ce to LuMasahiro Sekiya, Takeshi Noro, Eisaku Miyoshi, et al.Pageof 593