Quantum and molecular mechanical Monte Carlo techniques for modeling condensed‐phase reactions [PDF]
ChemInform, 2014 AbstractReview: 98 refs.
Orlando Acevedo, Wiliiam L. Jorgensen
semanticscholar +6 more sources
Modeling of molecular nitrogen collisions and dissociation processes for direct simulation Monte Carlo [PDF]
The Journal of Chemical Physics, 2014 The Direct Simulation Monte Carlo (DSMC) method typically used for simulating hypersonic Earth re-entry flows requires accurate total collision cross sections and reaction probabilities. However, total cross sections are often determined from extrapolations of relatively low-temperature viscosity data, so their reliability is unknown for the high ...
Neal Parsons +3 more
semanticscholar +5 more sources
The structure of PX3 (X=Cl, Br, I) molecular liquids from X-ray diffraction, Molecular Dynamics simulations and Reverse Monte Carlo modeling [PDF]
The Journal of Chemical Physics 140, 054504 (2014), 2014 Synchrotron X-ray diffraction measurements have been conducted on liquid phosphorus trichloride, tribromide and triiodide. Molecular Dynamics simulations for these molecular liquids were performed with a dual purpose: (1) to establish whether existing intermolecular potential functions can provide a picture that is consistent with diffraction data; (2)
Pothoczki, Szilvia +2 more
arxiv +5 more sources
Monte Carlo modeling of molecular diffusion in brain extracellular space [PDF]
Diffusion Fundamentals, 2011 Kamali-Zare, Padideh, Nicholson, Charles
core +5 more sources
Monte Carlo modeling of temporal point spread functions and sensitivity functions for mesoscopic time-resolved fluorescence molecular tomography [PDF]
Компьютерная оптика, 2023 The paper describes a TurbidMC code that implements a perturbative Monte Carlo method to model temporal point spread functions and sensitivity functions for time-resolved fluorescence molecular tomography (FMT).
S.I. Samarin +5 more
doaj +2 more sources
Multiscale approaches to protein-mediated interactions between membranes—relating microscopic and macroscopic dynamics in radially growing adhesions [PDF]
New Journal of Physics, 2015 Macromolecular complexation leading to coupling of two or more cellular membranes is a crucial step in a number of biological functions of the cell. While other mechanisms may also play a role, adhesion always involves the fluctuations of deformable ...
Timo Bihr +2 more
doaj +4 more sources
Quantum Monte Carlo method for models of molecular nanodevices [PDF]
Physical Review B, 2005 We introduce a quantum Monte Carlo technique to calculate exactly at finite temperatures the Green function of a fermionic quantum impurity coupled to a bosonic field. While the algorithm is general, we focus on the single impurity Anderson model coupled to a Holstein phonon as a schematic model for a molecular transistor.
Liliana Arrachea, M. J. Rozenberg
openalex +6 more sources
Molecular line radiative transfer in protoplanetary disks: Monte Carlo simulations versus approximate methods [PDF]
, 2007 We analyze the line radiative transfer in protoplanetary disks using several approximate methods and a well-tested Accelerated Monte Carlo code. A low-mass flaring disk model with uniform as well as stratified molecular abundances is adopted. Radiative transfer in low and high rotational lines of CO, C18O, HCO+, DCO+, HCN, CS, and H2CO is simulated ...
A. Dutrey +24 more
arxiv +5 more sources
Monte Carlo study of the molecular organization in model nematic droplets. Field effects [PDF]
Chemical Physics Letters, 1992 Abstract The Monte Carlo technique is used to investigate the orientational order and the molecular organization of model nematic droplets with radial boundary conditions subject to an external field. The effect of varying field strength on these model systems of polymer dispersed liquid crystals (PDLC) is also investigated.
E. Berggren +4 more
openalex +4 more sources
Modeling and Computer Simulation: Molecular Dynamics and Kinetic Monte Carlo [PDF]
, 2000 Recent years have witnessed tremendous advances in the realistic multiscale simulation of complex physical phenomena, such as irradiation and aging effects of materials, made possible by the enormous progress achieved in computational physics for calculating reliable, yet tractable interatomic potentials and the vast improvements in computational power
Brian D. Wirth +2 more
openalex +4 more sources