Modeling polymorphic molecular crystals with electronic structure theory
GJO Beran - Chemical reviews, 2016 - ACS Publications
Interest in molecular crystals has grown thanks to their relevance to pharmaceuticals,
organic semiconductor materials, foods, and many other applications. Electronic structure …
organic semiconductor materials, foods, and many other applications. Electronic structure …
First principle chemical kinetics in zeolites: the methanol-to-olefin process as a case study
To optimally design next generation catalysts a thorough understanding of the chemical
phenomena at the molecular scale is a prerequisite. Apart from qualitative knowledge on the …
phenomena at the molecular scale is a prerequisite. Apart from qualitative knowledge on the …
Towards an exact description of electronic wavefunctions in real solids
The properties of all materials arise largely from the quantum mechanics of their constituent
electrons under the influence of the electric field of the nuclei. The solution of the underlying …
electrons under the influence of the electric field of the nuclei. The solution of the underlying …
An efficient local coupled cluster method for accurate thermochemistry of large systems
HJ Werner, M Schütz - The Journal of chemical physics, 2011 - pubs.aip.org
An efficient local coupled cluster method with single and double excitation operators and
perturbative treatment of triple excitations [DF-LCCSD (T)] is described. All required two …
perturbative treatment of triple excitations [DF-LCCSD (T)] is described. All required two …
Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework
We describe a framework to evaluate the Hartree–Fock exchange operator for periodic
electronic-structure calculations based on general, localized atom-centered basis functions …
electronic-structure calculations based on general, localized atom-centered basis functions …
Quantum chemical modeling of zeolite-catalyzed methylation reactions: toward chemical accuracy for barriers
S Svelle, C Tuma, X Rozanska, T Kerber… - Journal of the …, 2009 - ACS Publications
The methylation of ethene, propene, and t-2-butene by methanol over the acidic
microporous H-ZSM-5 catalyst has been investigated by a range of computational methods …
microporous H-ZSM-5 catalyst has been investigated by a range of computational methods …
Accelerating VASP electronic structure calculations using graphic processing units
M Hacene, A Anciaux‐Sedrakian… - Journal of …, 2012 - Wiley Online Library
We present a way to improve the performance of the electronic structure Vienna Ab initio
Simulation Package (VASP) program. We show that high‐performance computers equipped …
Simulation Package (VASP) program. We show that high‐performance computers equipped …
Periodic local MP2 method for the study of electronic correlation in crystals: Theory and preliminary applications
A computational technique for solving the MP2 equations for periodic systems using a local-
correlation approach and implemented in the CRYSCOR code is presented. The Hartree …
correlation approach and implemented in the CRYSCOR code is presented. The Hartree …
Machine learning accelerates quantum mechanics predictions of molecular crystals
Quantum mechanics (QM) approaches (DFT, MP2, CCSD (T), etc.) play an important role in
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …
calculating molecules and crystals with a high accuracy and acceptable efficiency. In recent …
Intermolecular interaction energies in molecular crystals: comparison and agreement of localized Møller–Plesset 2, dispersion-corrected density functional, and …
A comparative analysis of the intermolecular energy for a data set including 60 molecular
crystals with a large variety of functional groups has been carried out using three different …
crystals with a large variety of functional groups has been carried out using three different …