Ni Oxidation State and Ligand Saturation Impact on the Capability of Octaazamacrocyclic Complexes to Bind and Reduce CO2 (MDPI) Barbora Vénosová, Ingrid Jelemenská, Jozef Kožíšek, Peter Rapta, Michal Zalibera, Michal Novotný, Vladimir B. Arion and Lukáš Bučinský Abstract Two 15-membered octaazamacrocyclic nickel(II) complexes are investigated by theoretical methods to shed light on their affinity forwards…
Noncovalent Interactions by the Quantum Monte Carlo Method: Strong Influence of Isotropic Jastrow Cutoff Radiie (ACS) Roman Fanta and Matúš Dubecký Abstract We present a paradigmatic example of a strong effect of Jastrow cutoff radii setup on the accuracy of noncovalent interaction energy differences within one-determinant Slater–Jastrow fixed-node diffusion Monte Carlo (1FNDMC) simulations using isotropic…
Giant Linear and Nonlinear Excitonic Responses in an Atomically Thin Indirect Semiconductor Nitrogen Phosphide (ACS) Miroslav Kolos, Luigi Cigarini, Rekha Verma, František Karlický, and Sitangshu Bhattacharya Abstract Large linear and nonlinear optical responses can be obtained from two-dimensional semiconductors with an indirect electronic gap. Here, we demonstrate exceptionally large exciton-driven responses such as the fundamental…
Ab initio molecular dynamics investigation of Cs adsorption on Mo(001): Beyond a single monolayer coverage. (Elsevier) Halima Said, Michal Novotný, Ivan Černušák, and Tomáš Bučko Abstract Ab initio molecular dynamics simulations have been conducted to investigate the properties of cesiated surface Mo(001) at the typical operating temperature of the negative hydrogen ion sources (423 K).…
Lattice dynamics in the conformational environment of multilayered hexagonal boron nitride (h-BN) conveys to peculiar infrared optical responses. (RSC) Luigi Cigarini, Michal Novotny and Frantisek Karlicky Abstract Stacking mismatches in hexagonal boron nitride (h-BN) nanostructures affect their photonic, mechanical, and thermal properties. To access information about the stacked configuration of layered ensembles, highly sophisticated techniques…
Fragmentation of natural orbital occupation numbers‐based diagnostic of differential multireference character in complexes with hydrogen bonds (Wiley) Martin Šulka, Matúš Dubecký Abstract We explore the possible route to approximate natural orbital occupation numbers‐based diagnostic of differential multireference character of noncovalent energy differences by techniques based on many‐body expansion. It turns out that two‐body fragmentation of…
Fundamental gap of fluorographene by many-body GW and fixed-node diffusion Monte Carlo methods (AIP) Matúš Dubecký, František Karlický, Stanislav Minárik, and Lubos Mitas Abstract Fluorographene (FG) is a promising graphene-derived material with a large bandgap. Currently existing predictions of its fundamental gap (Δf) and optical gap (Δopt) significantly vary when compared with experiment. We provide…
We are pleased to present our current research also through cover art in J. Chem. Theory Comput., a journal by American Chemical Society.
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…
