References

Ale01

Andrei Alexandrescu. Modern C++ design: generic programming and design patterns applied. Addison-Wesley Longman Publishing Co., Inc., 2001. ISBN 0-201-70431-5.

AZB94

Norman L Allinger, Xuefeng Zhou, and John Bergsma. Molecular mechanics parameters. Journal of Molecular Structure: THEOCHEM, 312(1):69–83, 1 January 1994. doi:10.1016/S0166-1280(09)80008-0.

Cli

Marshall P. Cline. C++ FAQ. URL: http://www.parashift.com/c++-faq.

CGL98

Marshall P. Cline, Mike Girou, and Greg Lomow. C++ FAQs. Addison-Wesley Longman Publishing Co., Inc., 1998. ISBN 0201309831.

GHJV94

Erich Gamma, Richard Helm, Ralph Johnson, and John Vlissides. Design patterns: elements of reusable object-oriented software. Addison-Wesley Longman Publishing Co., Inc., 1994. ISBN 0-201-63361-2.

Kop08

Joachim Kopp. Efficient numerical diagonalization of hermitian 3x3 matrices. Int. J. Mod. Phys. C, 19(03):523–548, 2008. doi:10.1142/S0129183108012303.

RCC+92

A. K. Rappe, C. J. Casewit, K. S. Colwell, W. A. Goddard, and W. M. Skiff. UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations. J. Am. Chem. Soc., 114(25):10024–10035, 1992. URL: http://pubs.acs.org/doi/abs/10.1021/ja00051a040, doi:10.1021/ja00051a040.

Sut99

Herb Sutter. Exceptional C++: 47 engineering puzzles, programming problems, and solutions. Addison-Wesley Longman Publishing Co., Inc., 1999. ISBN 0-201-61562-2.

SA04

Herb Sutter and Andrei Alexandrescu. C++ Coding Standards: 101 Rules, Guidelines, and Best Practices (C++ in Depth Series). Addison-Wesley Professional, 2004. ISBN 0321113586.

TMC05

Jacopo Tomasi, Benedetta Mennucci, and Roberto Cammi. Quantum mechanical continuum solvation models. Chem. Rev., 105(8):2999–3093, 2005. doi:10.1021/cr9904009.

WAB+14

Greg Wilson, D a Aruliah, C Titus Brown, Neil P Chue Hong, Matt Davis, Richard T Guy, Steven H D Haddock, Kathryn D Huff, Ian M Mitchell, Mark D Plumbley, Ben Waugh, Ethan P White, and Paul Wilson. Best practices for scientific computing. PLoS Biol., 12(1):e1001745, 2014. URL: http://www.pubmedcentral.nih.gov/articlerender.fcgi?artid=3886731\&tool=pmcentrez\&rendertype=abstract, doi:10.1371/journal.pbio.1001745.

Bondi64

A. Bondi. van der Waals Volumes and Radii. J. Phys. Chem., 68(3):441–451, 1964. URL: http://pubs.acs.org/doi/pdf/10.1021/j100785a001, doi:10.1021/j100785a001.

CancesMennucci98

Eric Cancès and Benedetta Mennucci. New Applications of Integral Equations Methods for Solvation Continuum Models: Ionic Solutions and Liquid Crystals. J. Math. Chem., 23:309–326, 1998. doi:10.1023/A:1019133611148.

MantinaChamberlinValero+09

Manjeera Mantina, Adam C. Chamberlin, Rosendo Valero, Christopher J. Cramer, and Donald G. Truhlar. Consistent van der Waals Radii for the Whole Main Group. J. Phys. Chem. A, 113:5806–5812, 2009. URL: http://pubs.acs.org/doi/pdf/10.1021/jp8111556, doi:10.1021/jp8111556.