LAMMPS-a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
Since the classical molecular dynamics simulator LAMMPS was released as an open source
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
code in 2004, it has become a widely-used tool for particle-based modeling of materials at …
Absolute asymmetric synthesis in enantioselective autocatalytic reaction networks: Theoretical games, speculations on chemical evolution and perhaps a synthetic …
The Soai reaction and the Viedma deracemization of racemic conglomerate crystal mixtures
are experimental pieces of evidence of the ability of enantioselective autocatalytic coupled …
are experimental pieces of evidence of the ability of enantioselective autocatalytic coupled …
Miller experiments in atomistic computer simulations
The celebrated Miller experiments reported on the spontaneous formation of amino acids
from a mixture of simple molecules reacting under an electric discharge, giving birth to the …
from a mixture of simple molecules reacting under an electric discharge, giving birth to the …
Prebiotic chemistry and origins of life research with atomistic computer simulations
Research in origins of life is an intrinsically multi-disciplinary field, aimed at finding answers
to the formidably complex problem of understanding the emergence of life from the modern …
to the formidably complex problem of understanding the emergence of life from the modern …
Extemporaneous mechanochemistry: Shock-wave-induced ultrafast chemical reactions due to intramolecular strain energy
Regions of energy localization referred to as hotspots are known to govern shock initiation
and the run-to-detonation in energetic materials. Mounting computational evidence points to …
and the run-to-detonation in energetic materials. Mounting computational evidence points to …
Pickup and reactions of molecules on clusters relevant for atmospheric and interstellar processes
M Fárník, J Fedor, J Kočišek, J Lengyel… - Physical Chemistry …, 2021 - pubs.rsc.org
In this perspective, we review experiments with molecules picked up on large clusters in
molecular beams with the focus on the processes in atmospheric and interstellar chemistry …
molecular beams with the focus on the processes in atmospheric and interstellar chemistry …
The potential energy hotspot: Effects of impact velocity, defect geometry, and crystallographic orientation
In energetic materials, the localization of energy into “hotspots” is known to dictate the
initiation of chemical reactions and detonation. Recent all-atom simulations have shown that …
initiation of chemical reactions and detonation. Recent all-atom simulations have shown that …
Quantum mechanical investigations on the formation of complex organic molecules on interstellar ice mantles. review and perspectives
The interstellar medium (ISM) is rich in molecules, from simple diatomic to complex organic
ones, some of which have a biotic potential. A notable example, in this respect, is …
ones, some of which have a biotic potential. A notable example, in this respect, is …
ExoMol line lists–VIII. A variationally computed line list for hot formaldehyde
A computed line list for formaldehyde, H212C16O, applicable to temperatures up to T= 1500
K is presented. An empirical potential energy and ab initio dipole moment surfaces are used …
K is presented. An empirical potential energy and ab initio dipole moment surfaces are used …
Mechanochemical synthesis of glycine oligomers in a virtual rotational diamond anvil cell
Mechanochemistry of glycine under compression and shear at room temperature is
predicted using quantum-based molecular dynamics (QMD) and a simulation design based …
predicted using quantum-based molecular dynamics (QMD) and a simulation design based …