Showing 1–13 of 13 results
/ Date/ Name
Jun 24, 2010An exact expression to calculate the derivatives of position-dependent observables in molecular simulations with flexible constraintsMar 23, 2011Exact and efficient calculation of Lagrange multipliers in constrained biological polymers: Proteins and nucleic acids as example casesMay 23, 2012A review of High Performance Computing foundations for scientistsSep 5, 2010Linearly scaling direct method for accurately inverting sparse banded matricesApr 10, 2019Frozen-phonon method for state anticrossing situations and its application to zero-point motion effects in diamondoidsMay 2, 2011The canonical equilibrium of constrained molecular modelsNov 9, 2012A survey of the parallel performance and the accuracy of Poisson solvers for electronic structure calculationsOct 31, 2019Exact and efficient calculation of derivatives of Lagrange multipliers for molecular dynamic simulations of biological moleculesOct 7, 2016Ideograms for Physics and ChemistryMar 17, 2025ILVES: Accurate and efficient bond length and angle constraints in molecular dynamicsMar 31, 2023How accurate does Newton have to be?Dec 12, 2018Polaron-induced band renormalization due to linear and quadratic electron-phonon couplingDec 21, 2018Phonon-assisted Auger enables ultrafast charge transfer in CdSe Quantum Dot/Organic Molecule