Mixed quantum mechanical/molecular mechanical molecular dynamics simulations of biological systems in ground and electronically excited states
E Brunk, U Rothlisberger - Chemical reviews, 2015 - ACS Publications
The quantum nature of electrons and nuclei is manifested in countless biological events
including the rearrangements of electrons in biochemical reactions, electron and proton …
including the rearrangements of electrons in biochemical reactions, electron and proton …
[HTML][HTML] Strategies for the exploration of free energy landscapes: Unity in diversity and challenges ahead
F Pietrucci - Reviews in Physics, 2017 - Elsevier
Computer simulations play an important role in the study of transformation processes of
condensed matter, including phase transitions, chemical reactions, and conformational …
condensed matter, including phase transitions, chemical reactions, and conformational …
Intrusion and extrusion of liquids in highly confining media: Bridging fundamental research to applications
Wetting and drying of pores or cavities, made by walls that attract or repel the liquid, is a
ubiquitous process in nature and has many technological applications including, for …
ubiquitous process in nature and has many technological applications including, for …
Kinetics and energetics of metal halide perovskite conversion reactions at the nanoscale
Understanding the kinetics and energetics of metal halide perovskite formation, particularly
from the structural point of view at the nanoscale, is important for the advancement of …
from the structural point of view at the nanoscale, is important for the advancement of …
Heterogeneous bubble nucleation dynamics
Heterogeneous nucleation is the most effective mechanism for the inception of phase
transformation. Solid walls and impurities act as a catalyst for the formation of a new …
transformation. Solid walls and impurities act as a catalyst for the formation of a new …
Double life of methanol: experimental studies and nonequilibrium molecular-dynamics simulation of methanol effects on methane-hydrate nucleation
We have investigated systematically and statistically methanol-concentration effects on
methane-hydrate nucleation using both experiment and restrained molecular-dynamics …
methane-hydrate nucleation using both experiment and restrained molecular-dynamics …
Turning molecular springs into nano-shock absorbers: The effect of macroscopic morphology and crystal size on the dynamic hysteresis of water intrusion–extrusion …
Controlling the pressure at which liquids intrude (wet) and extrude (dry) a nanopore is of
paramount importance for a broad range of applications, such as energy conversion …
paramount importance for a broad range of applications, such as energy conversion …
The impact of secondary channels on the wetting properties of interconnected hydrophobic nanopores
Pores in nanoporous materials can be interconnected in different ways; preliminary
evidence exists that connecting channels can affect the overall hydrophobicity of the …
evidence exists that connecting channels can affect the overall hydrophobicity of the …
Tempering of Au nanoclusters: capturing the temperature-dependent competition among structural motifs
A computational approach to determine the equilibrium structures of nanoclusters in the
whole temperature range from 0 K to melting is developed. Our approach relies on Parallel …
whole temperature range from 0 K to melting is developed. Our approach relies on Parallel …
The interplay among gas, liquid and solid interactions determines the stability of surface nanobubbles
Surface nanobubbles are gaseous domains found at immersed substrates, whose
remarkable persistence is still not fully understood. Recently, it has been observed that the …
remarkable persistence is still not fully understood. Recently, it has been observed that the …