Computational high‐pressure chemistry: Ab initio simulations of atoms, molecules, and extended materials in the gigapascal regime
F Zeller, CM Hsieh, W Dononelli… - Wiley Interdisciplinary …, 2024 - Wiley Online Library
The field of liquid‐phase and solid‐state high‐pressure chemistry has exploded since the
advent of the diamond anvil cell, an experimental technique that allows the application of …
advent of the diamond anvil cell, an experimental technique that allows the application of …
Recent advances in solvation modeling applications: Chemical properties, reaction mechanisms and catalysis
In this work, we review recent studies in the field of computational solvation. Methods at
different scales from ab initio to force field calculations with both implicit solvent and explicit …
different scales from ab initio to force field calculations with both implicit solvent and explicit …
Modeling molecules under pressure with Gaussian potentials
The computational modeling of molecules under high pressure is a growing research area
that augments experimental high-pressure chemistry. Here, a new electronic structure …
that augments experimental high-pressure chemistry. Here, a new electronic structure …
A mechanochemical model for the simulation of molecules and molecular crystals under hydrostatic pressure
T Stauch - The Journal of Chemical Physics, 2020 - pubs.aip.org
A novel mechanochemical method for the simulation of molecules and molecular crystals
under hydrostatic pressure, the eXtended Hydrostatic Compression Force Field (X-HCFF) …
under hydrostatic pressure, the eXtended Hydrostatic Compression Force Field (X-HCFF) …
Can a finite chain of hydrogen cyanide molecules model a crystal?
When calculating structural or spectroscopic properties of molecular crystals, the question
arises whether it is sufficient to simulate only a single molecule or a small molecular cluster …
arises whether it is sufficient to simulate only a single molecule or a small molecular cluster …
A two-step baromechanical cycle for repeated activation and deactivation of mechanophores
Mechanophores that are embedded in a polymer backbone respond to the application of
mechanical stretching forces by geometric changes such as bond rupture. Typically, these …
mechanical stretching forces by geometric changes such as bond rupture. Typically, these …
An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding Gaussian 1-electron-3-center integral screening
We implemented a screening algorithm for one-electron-three-center overlap integrals over
contracted Gaussian-type orbitals into the Q-Chem program package. The respective …
contracted Gaussian-type orbitals into the Q-Chem program package. The respective …
Toward an understanding of the pressure effect on the intramolecular vibrational frequencies of sulfur hexafluoride
M Boccalini, R Cammi, M Pagliai… - The Journal of …, 2021 - ACS Publications
The structural and vibrational properties of the molecular units of sulfur hexafluoride crystal
as a function of pressure have been studied by the Extreme Pressure Polarizable …
as a function of pressure have been studied by the Extreme Pressure Polarizable …
Electronic correlations influence on the anomalous constitutive law between the structure and spectra of hydrogen bonds
R Liu, X Yang, F Yu, D Zhang, L Wang, R Zhou… - Physical Review …, 2024 - APS
Classical constitutive law between the structure and spectra has long been established in
most physical processes and behaviors. Despite the emerging consensus, whether this law …
most physical processes and behaviors. Despite the emerging consensus, whether this law …
High‐Pressure Reaction Profiles and Activation Volumes of 1, 3‐Cyclohexadiene Dimerizations Computed by the Extreme Pressure‐Polarizable Continuum Model …
Quantum chemical calculations are reported for the thermal dimerizations of 1, 3‐
cyclohexadiene at 1 atm and high pressures up to the GPa range. Computed activation …
cyclohexadiene at 1 atm and high pressures up to the GPa range. Computed activation …