Review of applications of density functional theory (DFT) quantum mechanical calculations to study the high-pressure polymorphs of organic crystalline materials
E Napiórkowska, K Milcarz, Ł Szeleszczuk - International Journal of …, 2023 - mdpi.com
Since its inception, chemistry has been predominated by the use of temperature to generate
or change materials, but applications of pressure of more than a few tens of atmospheres for …
or change materials, but applications of pressure of more than a few tens of atmospheres for …
Condensed‐Phase Quantum Chemistry
Molecular quantum chemistry has seen enormous progress in the last few decades thanks
to more advanced and sophisticated numerical techniques and computing power. Following …
to more advanced and sophisticated numerical techniques and computing power. Following …
[HTML][HTML] CRYSTALpytools: A Python infrastructure for the CRYSTAL code
CRYSTALpytools is an open source Python project available on GitHub that implements a
user-friendly interface to the Crystal code for quantum-mechanical condensed matter …
user-friendly interface to the Crystal code for quantum-mechanical condensed matter …
[HTML][HTML] Hydrogen-related defects in diamond: A comparison between observed and calculated FTIR spectra
A comprehensive and up-to-date compilation of observed and calculated hydrogen (H)-
related peaks that occur in the near-and middle-infrared spectra of diamond is presented …
related peaks that occur in the near-and middle-infrared spectra of diamond is presented …
Chemical bonding in Uranium‐based materials: A local vibrational mode case study of CsUOCl and UCl crystals
Abstract The Local Vibrational Mode Analysis, initially applied to diverse molecular systems,
was extended to periodic systems in 2019. This work introduces an enhanced version of the …
was extended to periodic systems in 2019. This work introduces an enhanced version of the …
Fundamentally intertwined: anharmonic intermolecular interactions dictate both thermal expansion and terahertz lattice dynamics in molecular crystals
We investigate the anisotropic thermal expansion behavior of a co-crystalline system
composed of 4, 4′-azopyridine and trimesic acid (TMA-azo). Using variable-temperature …
composed of 4, 4′-azopyridine and trimesic acid (TMA-azo). Using variable-temperature …
Halloysite Clay Nanotubes for Catalytic Conversion of Biomass: Synergy between Computational Modeling and Experimental Studies
Halloysite clay nanotubes (HNTs) are emerging nanomaterials for numerous environmental
applications, including catalysis and biomass valorization. The efficacy of halloysite as a …
applications, including catalysis and biomass valorization. The efficacy of halloysite as a …
[HTML][HTML] Pseudo-spin model of argentophilicity in honeycomb bilayered materials
We introduce a pseudo-spin model for the argentophilic bond expected in silver-based
bilayered materials arising from a spontaneous pseudo-magnetic field interacting with …
bilayered materials arising from a spontaneous pseudo-magnetic field interacting with …
A theoretical spectroscopy study of the photoluminescence properties of narrow band Eu 2+-doped phosphors containing multiple candidate do** centers …
We have previously presented a computational protocol that is based on an embedded
cluster model and operates in the framework of TD-DFT in conjunction with the excited state …
cluster model and operates in the framework of TD-DFT in conjunction with the excited state …
[HTML][HTML] The future of computational catalysis
J Sauer - Journal of Catalysis, 2024 - Elsevier
The future of computational heterogeneous catalysis is shaped by machine learning in two
different but equally important areas:(i) development of atomistic potentials that closely …
different but equally important areas:(i) development of atomistic potentials that closely …