Operando modeling of zeolite-catalyzed reactions using first-principles molecular dynamics simulations
Within this Perspective, we critically reflect on the role of first-principles molecular dynamics
(MD) simulations in unraveling the catalytic function within zeolites under operating …
(MD) simulations in unraveling the catalytic function within zeolites under operating …
Sensing and sensitivity: Computational chemistry of graphene‐based sensors
Highly efficient, tunable, biocompatible, and environmentally friendly electrochemical
sensors featuring graphene‐based materials pose a formidable challenge for computational …
sensors featuring graphene‐based materials pose a formidable challenge for computational …
[HTML][HTML] Sparse tensor based nuclear gradients for periodic Hartree–Fock and low-scaling correlated wave function methods in the CP2K software package: A …
The development of novel double-hybrid density functionals offers new levels of accuracy
and is leading to fresh insights into the fundamental properties of matter. Hartree–Fock exact …
and is leading to fresh insights into the fundamental properties of matter. Hartree–Fock exact …
Doubly hybrid functionals close to chemical accuracy for both finite and extended systems: implementation and test of XYG3 and XYGJ-OS
While being widely used to understand the chemical reactions in heterogeneous catalysis or
other multidisciplinary systems, a great challenge that semilocal and hybrid density …
other multidisciplinary systems, a great challenge that semilocal and hybrid density …
Integral-Direct Hartree–Fock and Møller–Plesset Perturbation Theory for Periodic Systems with Density Fitting: Application to the Benzene Crystal
We present an algorithm and implementation of integral-direct, density-fitted Hartree–Fock
(HF) and second-order Møller–Plesset perturbation theory (MP2) for periodic systems. The …
(HF) and second-order Møller–Plesset perturbation theory (MP2) for periodic systems. The …
Connectivity defects in metallo-supramolecular polymer networks at different self-sorting regimes
The properties of polymer networks depend on their connectivity, specifically on the
presence of connectivity defects like loops and dangling ends. While chemically crosslinked …
presence of connectivity defects like loops and dangling ends. While chemically crosslinked …
[HTML][HTML] Massively parallel implementation of gradients within the random phase approximation: Application to the polymorphs of benzene
F Stein, J Hutter - The Journal of Chemical Physics, 2024 - pubs.aip.org
The Random-Phase approximation (RPA) provides an appealing framework for semi-local
density functional theory. In its Resolution-of-the-Identity (RI) approach, it is a very accurate …
density functional theory. In its Resolution-of-the-Identity (RI) approach, it is a very accurate …
Insight into the Fergusonite–Scheelite phase transition of ABO4-type oxides by density functional theory: a case study of the subtleties of the ground state of BiVO4
BiVO4 (BVO) is an important photocatalytic and ferroelastic material. It has been extensively
studied using density functional theory (DFT). However, on optimization, at a commonly …
studied using density functional theory (DFT). However, on optimization, at a commonly …
Benchmarking the computational costs and quality of vibrational spectra from ab initio simulations
S Taherivardanjani, R Elfgen… - Advanced Theory …, 2022 - Wiley Online Library
The scaling behavior of ab initio molecular dynamics simulations for the different size bulk
systems of liquid methanol is presented and thereby the characteristics of every system …
systems of liquid methanol is presented and thereby the characteristics of every system …
Can spin-component scaled MP2 achieve kJ/mol accuracy for cohesive energies of molecular crystals?
Attaining kJ/mol accuracy in cohesive energy for molecular crystals is a persistent challenge
in computational materials science. In this study, we evaluate second-order Møller–Plesset …
in computational materials science. In this study, we evaluate second-order Møller–Plesset …