| 1. | M. Schmid; A. K. Das; C. Landis; M. Meuwly Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes and Reactions Journal Article In: J. Chem. Theo. Comp., vol. 14, pp. 3565-3578, 2018. @article{MM.valbond:2018,
title = {Multi-State VALBOND for Atomistic Simulations of Hypervalent Molecules, Metal Complexes and Reactions},
author = {M. Schmid and A. K. Das and C. Landis and M. Meuwly},
year = {2018},
date = {2018-01-01},
journal = {J. Chem. Theo. Comp.},
volume = {14},
pages = {3565-3578},
keywords = {Atomistic Simulations, Hypervalent Molecules, Metal Complexes, VALBOND},
pubstate = {published},
tppubtype = {article}
}
|
| 2. | H. Jin; P. Gojal; A. K. Das; M. Gaus; M. Meuwly; Q. Cui Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations Journal Article In: J. Phys. Chem. B, vol. 120, pp. 1894, 2016. @article{MM.jin.jpcb:2016,
title = {Copper Oxidation/Reduction in Water and Protein: Studies with DFTB3/MM and VALBOND Molecular Dynamics Simulations},
author = {H. Jin and P. Gojal and A. K. Das and M. Gaus and M. Meuwly and Q. Cui},
year = {2016},
date = {2016-01-01},
journal = {J. Phys. Chem. B},
volume = {120},
pages = {1894},
keywords = {Copper, DFTB3, Molecular Dynamics, Molecular Mechanics, VALBOND},
pubstate = {published},
tppubtype = {article}
}
|
| 3. | F. Hofmann; M. Devereux; A. Pfaltz; M. Meuwly Towards Force Fields for Atomistic Simulations of Iridium-Containing Complexes Journal Article In: J. Comp. Chem., vol. 35, pp. 18, 2014. @article{MM.iri:2014,
title = {Towards Force Fields for Atomistic Simulations of Iridium-Containing Complexes},
author = {F. Hofmann and M. Devereux and A. Pfaltz and M. Meuwly},
year = {2014},
date = {2014-01-01},
journal = {J. Comp. Chem.},
volume = {35},
pages = {18},
keywords = {Metal Force Fields, VALBOND},
pubstate = {published},
tppubtype = {article}
}
|
