Results 31 to 40 of about 8,193,792 (388)
Molecular dynamics with coupling to an external bath
, 1984 In molecular dynamics (MD) simulations the need often arises to maintain such parameters as temperature or pressure rather than energy and volume, or to impose gradients for studying transport properties in nonequilibrium MD.
H. Berendsen +4 more
semanticscholar +1 more source
Physical Review E, 2015 A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new method, which we call pseudoatom molecular dynamics (PAMD), can be applied to single or multi-component plasmas ...
Didier Saumon +2 more
openaire +5 more sources
Nature Communications, 2020 Multidimensional electronic spectroscopy techniques still have many limitations. Here, the authors introduce a 2D electronic spectroscopy technique that uses broadband, synchronized mode-locked lasers to study dynamics on a wide range of timescales.
JunWoo Kim +3 more
doaj +1 more source
Phase changes in 38 atom Lennard-Jones clusters. II: A parallel tempering study of equilibrium and dynamic properties in the molecular dynamics and microcanonical [PDF]
, 2000 We study the 38-atom Lennard-Jones cluster with parallel tempering Monte Carlo methods in the microcanonical and molecular dynamics ensembles. A new Monte Carlo algorithm is presented that samples rigorously the molecular dynamics ensemble for a system ...
Calvo, F. +3 more
core +3 more sources
Regularized Born-Oppenheimer molecular dynamics [PDF]
, 2020 While the treatment of conical intersections in molecular dynamics generally requires nonadiabatic approaches, the Born-Oppenheimer adiabatic approximation is still adopted as a valid alternative in certain circumstances.
Rawlinson, Jonathan I., Tronci, Cesare
core +2 more sources
Molecular dynamics simulations [PDF]
Current Biology, 1997 Originally the province of theorists only, molecular dynamics simulations are now accessible to a broad range of scientists. Advances in methodology, coupled with the development of fast and relatively inexpensive computer workstations, have increased the efficiency, accuracy, reliability, and applicability of these methods. Crossing important research
openaire +3 more sources
Exploiting volumetric wave correlation for enhanced depth imaging in scattering medium
Nature Communications, 2023 The authors achieve ultrahigh resolution and depth volumetric imaging in complex media by recording a volumetric reflection matrix covering individual wavelengths and angles and developing reconstruction algorithms based on volumetric wave correlation.
Ye-Ryoung Lee +4 more
doaj +1 more source
Excitonic Bloch–Siegert shift in CsPbI3 perovskite quantum dots
Nature Communications, 2022 Observation of a Bloch-Siegert shift has remained elusive. Here, Wu et al, reports spin-selective Bloch-Siegert shift in lead halide perovskite quantum dots, and highlights the importance of many-body interactions in correctly modeling the shift.
Yuxuan Li +8 more
doaj +1 more source
Dynamic Heterogeneity in Fully Miscible Blends of Polystyrene with Oligostyrene [PDF]
, 2013 Binary blends of polystyrene with oligostyrene are perfectly miscible (χ=0) yet dynamically heterogeneous. This is evidenced by independent probing of the dipole relaxation perpendicular to the backbone by dielectric spectroscopy and molecular dynamics ...
Floudas, George +2 more
core +1 more source
Nature Communications, 2021 Hot electrons in bulk semiconductors usually relax via electron-phonon scattering on a sub-picosecond timescale. Here, the authors observe hot electron lifetime as long as 320 picoseconds by performing a photochemical reduction reaction on colloidal ...
Junhui Wang +5 more
doaj +1 more source