| 1. | 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}
}
|
| 2. | T. Dudev; M. Devereux; M. Meuwly; C. Lim; J.-P. Piquemal; N. Gresh Quantum-Chemistry Based Calibration of the Alkali Metal Cation Series (Li(+) to Cs(+)) for Large-Scale Polarizable Molecular Mechanics/Dynamics Simulations Journal Article In: J. Comp. Chem., vol. 36, pp. 285-302, 2015. @article{MM.dudev.jcc:2015,
title = {Quantum-Chemistry Based Calibration of the Alkali Metal Cation Series (Li(+) to Cs(+)) for Large-Scale Polarizable Molecular Mechanics/Dynamics Simulations},
author = {T. Dudev and M. Devereux and M. Meuwly and C. Lim and J.-P. Piquemal and N. Gresh},
year = {2015},
date = {2015-01-01},
journal = {J. Comp. Chem.},
volume = {36},
pages = {285-302},
keywords = {Alkali Metal Cation, Molecular Dynamics, Molecular Mechanics, Quantum Chemistry},
pubstate = {published},
tppubtype = {article}
}
|
| 3. | I. Tubaert-Brohman; M. Schmid; M. Meuwly Molecular Mechanics Force Field for Octahedral Organometallic Compounds with Inclusion of the Trans Influence Journal Article In: JCTC, vol. 5, pp. 530, 2009. @article{MM.tubaert-brohman.jctc:2009,
title = {Molecular Mechanics Force Field for Octahedral Organometallic Compounds with Inclusion of the Trans Influence},
author = {I. Tubaert-Brohman and M. Schmid and M. Meuwly},
year = {2009},
date = {2009-01-01},
journal = {JCTC},
volume = {5},
pages = {530},
keywords = {Force Field, Molecular Mechanics, Octahedral Organometallic Compounds, Trans Influence},
pubstate = {published},
tppubtype = {article}
}
|
