Huang, Daniel; Teng, Chong; Bao, Junwei Lucas; Tristan, Jean-Baptiste mad-GP: automatic differentiation of Gaussian processes for molecules and materials. (English) Zbl 1491.92142 J. Math. Chem. 60, No. 6, 969-1000 (2022). MSC: 92E10 60G15 PDFBibTeX XMLCite \textit{D. Huang} et al., J. Math. Chem. 60, No. 6, 969--1000 (2022; Zbl 1491.92142) Full Text: DOI
Braun, Moritz; Obodo, Kingsley O. Multi-domain muffin tin finite element density functional calculations for small molecules. (English) Zbl 1371.92144 Comput. Math. Appl. 74, No. 1, 35-44 (2017). MSC: 92E10 65N30 PDFBibTeX XMLCite \textit{M. Braun} and \textit{K. O. Obodo}, Comput. Math. Appl. 74, No. 1, 35--44 (2017; Zbl 1371.92144) Full Text: DOI
Farantos, Stavros C. Nonlinear Hamiltonian mechanics applied to molecular dynamics. Theory and computational methods for understanding molecular spectroscopy and chemical reactions. (English) Zbl 1304.92011 SpringerBriefs in Molecular Science. Electrical and Magnetic Properties of Atoms, Molecules, and Clusters. Cham: Springer (ISBN 978-3-319-09987-3/pbk; 978-3-319-09988-0/ebook). xi, 158 p. (2014). Reviewer: Giuseppe Gaeta (Milano) MSC: 92-02 81-02 70H09 70Hxx 81V55 92E10 92E20 PDFBibTeX XMLCite \textit{S. C. Farantos}, Nonlinear Hamiltonian mechanics applied to molecular dynamics. Theory and computational methods for understanding molecular spectroscopy and chemical reactions. Cham: Springer (2014; Zbl 1304.92011) Full Text: DOI
Schutte, Michael; Dehmer, Matthias Large-scale analysis of structural branching measures. (English) Zbl 1296.92246 J. Math. Chem. 52, No. 3, 805-819 (2014). MSC: 92E10 PDFBibTeX XMLCite \textit{M. Schutte} and \textit{M. Dehmer}, J. Math. Chem. 52, No. 3, 805--819 (2014; Zbl 1296.92246) Full Text: DOI
Meinke, Jan H.; Mohanty, Sandipan; Eisenmenger, Frank; Hansmann, Ulrich H. E. SMMP v. 3.0-simulating proteins and protein interactions in Python and Fortran. (English) Zbl 1196.82058 Comput. Phys. Commun. 178, No. 6, 459-470 (2008). MSC: 82-08 82D60 92C40 92E10 PDFBibTeX XMLCite \textit{J. H. Meinke} et al., Comput. Phys. Commun. 178, No. 6, 459--470 (2008; Zbl 1196.82058) Full Text: DOI