@article{ZhangWangHartmannetal., author = {Zhang, Wei and Wang, Han and Hartmann, Carsten and Weber, Marcus and Sch{\"u}tte, Christof}, title = {Applications of the cross-entropy method to importance sampling and optimal control of diffusions}, series = {Siam Journal on Scientific Computing}, volume = {36}, journal = {Siam Journal on Scientific Computing}, number = {6}, doi = {10.1137/14096493X}, pages = {A2654 -- A2672}, language = {en} } @article{WangZhangSchuette2012, author = {Wang, Han and Zhang, P. and Sch{\"u}tte, Christof}, title = {On the Numerical Accuracy of Ewald, Smooth Particle Mesh Ewald, and Staggered Mesh Ewald Methods for Correlated Molecular Systems}, series = {J. Chem. Theo. Comp.}, volume = {8}, journal = {J. Chem. Theo. Comp.}, number = {9}, doi = {10.1021/ct300343y}, pages = {3243 -- 3256}, year = {2012}, language = {en} } @article{WangSchuetteZhang2012, author = {Wang, Han and Sch{\"u}tte, Christof and Zhang, P.}, title = {Error Estimate of Short-Range Force Calculation in the Inhomogeneous Molecular Systems}, series = {Phys. Rev. E}, volume = {86}, journal = {Phys. Rev. E}, number = {02}, doi = {10.1103/PhysRevE.86.026704}, pages = {026704}, year = {2012}, language = {en} } @article{WangSchuetteSite2012, author = {Wang, Han and Sch{\"u}tte, Christof and Site, Luigi Delle}, title = {Adaptive Resolution Simulation (AdResS): A Smooth Thermodynamic and Structural Transition from Atomistic to Coarse Grained Resolution and Vice Versa in a Grand Canonical Fashion.}, series = {J. Chem. Theo. Comp.}, volume = {8}, journal = {J. Chem. Theo. Comp.}, number = {8}, doi = {10.1021/ct3003354}, pages = {2878 -- 2887}, year = {2012}, language = {en} } @article{WangSchuetteCiccottietal., author = {Wang, Han and Sch{\"u}tte, Christof and Ciccotti, Giovanni and von Kleist, Max}, title = {Exploring the conformational dynamics of alanine dipeptide in solution subjected to an external electric field: A nonequilibrium molecular dynamics simulation}, series = {Journal of Chemical Theory and Computation}, volume = {10}, journal = {Journal of Chemical Theory and Computation}, number = {4}, doi = {10.1021/ct400993e}, pages = {1376 -- 1386}, abstract = {In this paper, we investigate the conformational dynamics of alanine dipeptide under an external electric field by nonequilibrium molecular dynamics simulation. We consider the case of a constant and of an oscillatory field. In this context, we propose a procedure to implement the temperature control, which removes the irrelevant thermal effects of the field. For the constant field different time-scales are identified in the conformational, dipole moment, and orientational dynamics. Moreover, we prove that the solvent structure only marginally changes when the external field is switched on. In the case of oscillatory field, the conformational changes are shown to be as strong as in the previous case, and nontrivial nonequilibrium circular paths in the conformation space are revealed by calculating the integrated net probability fluxes.}, language = {en} } @article{WangSchuetteCiccottietal., author = {Wang, Han and Sch{\"u}tte, Christof and Ciccotti, Giovanni and Delle Site, Luigi}, title = {Exploring the conformational dynamics of alanine dipeptide in solution subjected to an external electric field: A nonequilibrium molecular dynamics simulation}, series = {Journal of Chemical Theory and Computation}, volume = {10}, journal = {Journal of Chemical Theory and Computation}, number = {4}, doi = {10.1186/s12859-017-1565-4}, pages = {1376 -- 1386}, language = {en} } @article{WangHartmannSchuetteetal.2013, author = {Wang, Han and Hartmann, Carsten and Sch{\"u}tte, Christof and Site, Luigi Delle}, title = {Grand-canonical-like molecular-dynamics simulations by using an adaptive-resolution technique}, series = {Phys. Rev. X}, volume = {3}, journal = {Phys. Rev. X}, doi = {10.1103/PhysRevX.3.011018}, pages = {011018}, year = {2013}, language = {en} } @article{WangHartmannSchuette, author = {Wang, Han and Hartmann, Carsten and Sch{\"u}tte, Christof}, title = {Linear response theory and optimal control for a molecular system under nonequilibrium conditions}, series = {Molecular Physics}, volume = {111}, journal = {Molecular Physics}, doi = {10.1080/00268976.2013.844370}, pages = {3555 -- 3564}, language = {en} } @article{AgarwalWangSchuetteetal., author = {Agarwal, Animesh and Wang, Han and Sch{\"u}tte, Christof and Delle Site, Luigi}, title = {Chemical potential of liquids and mixtures via Adaptive Resolution Simulation}, series = {The Journal of Chemical Physics}, volume = {141}, journal = {The Journal of Chemical Physics}, doi = {10.1063/1.4886807}, pages = {034102}, language = {en} }