Cover art in J. Chem. Theory Comput.
We are pleased to present our current research also through cover art in J. Chem. Theory Comput., a journal by American Chemical Society.
The first success from the collaboration with prof. Tunega
Theoretical study of adsorption on iron sulfides towards nanoparticles modeling (RSC) Miroslav Kolos, Daniel Tunega and František Karlický Abstract Surface modification of zero-valent iron (nZVI) nanoparticles, which are frequently used in the removal of chlorinated hydrocarbons from contaminated groundwater, can increase their surface stability without significant loss of reactivity. Sulfidation is a process, during which…
New JCTC paper from Tomi Ketolainen, Nikola Macháčová and František Karlický
Optical Gaps and Excitonic Properties of 2D Materials by Hybrid TD-DFT: Evidences for Monolayers and Prospects for vdW Heterostructures (ACS) Tomi Ketolainen, Nikola Macháčová, and František Karlický Abstract The optical properties of two-dimensional (2D) materials are accurately described by many-body methods including specifically pronounced electron-electron and electron-hole effects. Such methods are, however, computationally demanding and…
New publication by Roman Fanta
Benchmarking lattice energy of a model 1D molecular HF crystal (Springer) Roman Fanta; Vladimír Kolesár; Ján Šimunek; Matúš Dubecký Abstract State-of-the-art benchmark lattice energies of 1D hydrogen fluoride model crystal are presented. Many-body expanded coupled-cluster CCSD(T) extrapolated to the complete basis set, and thermodynamic limit results in −7.5±0.1 kcal/mol per molecule. One-determinant fixed-node diffusion Monte…
Phys. Rev. Lett. paper accepted
Fractional Charge by Fixed-Node Diffusion Monte Carlo Method (APS) Matej Ditte; Matúš Dubecký Abstract Fixed-node diffusion Monte Carlo (FNDMC) method is a stochastic quantum many-body approach that has a great potential in electronic structure theory. We examine how FNDMC total energy E(N) satisfies exact constraints, linearity and derivative discontinuity, versus fractional electron number N, if…
Paper from cooperation of František Karlický with Los Alamos National Laboratory accepted to Small
Highly Ordered N‐Doped Carbon Dots Photosensitizer on Metal–Organic Framework‐Decorated ZnO Nanotubes for Improved Photoelectrochemical Water Splitting (Wiley) Hyungkyu Han; František Karlický; Sudhagar Pitchaimuthu; Sun Hae Ra Shin; Aiping Chen Abstract In spite of having several advantages such as low cost, high chemical stability, and environmentally safe and benign synthetic as well as operational procedures, the…
Matúš Dubecký paper accepted to JCTC
Toward Accurate Hydrogen Bonds by Scalable Quantum Monte Carlo (ACS) Matúš Dubecký; Petr Jurečka; Lubos Mitas; Matej Ditte; Roman Fanta Abstract Single-determinant (SD) fixed-node diffusion Monte Carlo (FNDMC) gains popularity as a benchmark method scalable to large noncovalent systems, although its accuracy limits are not yet fully mapped out. We report on an interesting example…
Paper from Miroslav Kolos accepted to PCCP
Accurate many-body calculation of electronic and optical band gap of bulk hexagonal boron nitride (RSC) Miroslav Kolos and František Karlický Abstract Many-body perturbational GW approximation in conjunction with the Bethe–Salpeter equation (BSE) has been employed to calculate accurate electronic and optical band gaps of bulk hexagonal boron nitride (h-BN) in the two most important stacking…
Paper from F. Karlický accepted in Small
Sb‐Doped SnO2 Nanorods Underlayer Effect to the α‐Fe2O3 Nanorods Sheathed with TiO2 for Enhanced Photoelectrochemical Water Splitting (Wiley) H. Han; S. Kment; F. Karlicky; L. Wang; A. Naldoni; P. Schmuki; R. Zboril Abstract Here, a Sb‐doped SnO2 (ATO) nanorod underneath an α‐Fe2O3 nanorod sheathed with TiO2 for photoelectrochemical (PEC) water splitting is reported. The experimental…