Results 21 to 30 of about 1,449 (45)
iMapD: intrinsic Map Dynamics exploration for uncharted effective free energy landscapes
, 2016 We describe and implement iMapD, a computer-assisted approach for accelerating the exploration of uncharted effective Free Energy Surfaces (FES), and more generally for the extraction of coarse-grained, macroscopic information from atomistic or ...
Chiavazzo, Eliodoro +6 more
core +1 more source
, 2011 We study the Master equation with time--dependent coefficients, a linear kinetic equation for the Markov chains or for the monomolecular chemical kinetics. For the solution of this equation a path summation formula is proved.
A.N. Gorban +29 more
core +1 more source
Ionic Transport in Electrostatic Janus Membranes. An Explicit Solvent Molecular Dynamic Simulation. [PDF]
ACS Nano, 2022 Montes de Oca JM +4 more
europepmc +1 more source
Big Data meets Quantum Chemistry Approximations: The $\Delta$-Machine Learning Approach
, 2015 Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry.
Dral, Pavlo O. +3 more
core
On the possibility of carbon-free heteropolymers on Venus: a computational astrobiology study. [PDF]
QRB DiscovMadan I +10 more
europepmc +1 more source
Some of the next articles are maybe not open access.
High spatial resolution WRF-Chem model over Asia: Physics and chemistry evaluation
Atmospheric Environment, 2021Pierre Sicard +2 more
exaly
Chem-bio interface design for rapid conversion of CO2 to bioplastics in an integrated system
CheM, 2022Susie Y Dai, Cheng Hu
exaly
Chem-map profiles drug binding to chromatin in cells
Nature Biotechnology, 2023Zutao Yu +2 more
exaly