Simulation of nuclear quantum effects in condensed matter systems via quantum baths
This paper reviews methods that aim at simulating nuclear quantum effects (NQEs) using
generalized thermal baths. Generalized (or quantum) baths simulate statistical quantum …
generalized thermal baths. Generalized (or quantum) baths simulate statistical quantum …
Cation dynamics and structural stabilization in formamidinium lead iodide perovskites
The vibrational dynamics of pure and methylammonium-doped formamidinium lead iodide
perovskites (FAPbI3) has been investigated by high-resolution neutron spectroscopy. For …
perovskites (FAPbI3) has been investigated by high-resolution neutron spectroscopy. For …
The fluctuation–dissipation theorem as a diagnosis and cure for zero-point energy leakage in quantum thermal bath simulations
Quantum thermal bath (QTB) simulations reproduce statistical nuclear quantum effects via a
Langevin equation with a colored random force. Although this approach has proven efficient …
Langevin equation with a colored random force. Although this approach has proven efficient …
Non-invasive detection of hazardous materials with a thermal-to-epithermal neutron station: a feasibility study towards practical application
M Silarski, K Dziedzic-Kocurek, K Drużbicki… - Scientific reports, 2024 - nature.com
The growing scale of the devastation that even a single terrorist attack can cause requires
more effective methods for the detection of hazardous materials. In particular, there are no …
more effective methods for the detection of hazardous materials. In particular, there are no …
Database mining and first-principles assessment of organic proton-transfer ferroelectrics
In organic proton-transfer ferroelectrics (OPTFe), molecules are linked to form hydrogen-
bonded networks, and proton transfer (PT) between molecules is the dominant mechanism …
bonded networks, and proton transfer (PT) between molecules is the dominant mechanism …
Hydrogen spillover in tungsten oxide bronzes as observed by broadband neutron spectroscopy
Hydrogen spillover is an elusive process, and its characterization, using experimental
probes and ab initio modeling, poses a serious challenge. In this work, the nuclear quantum …
probes and ab initio modeling, poses a serious challenge. In this work, the nuclear quantum …
Impact of nuclear effects on the ultrafast dynamics of an organic/inorganic mixed-dimensional interface
Electron dynamics at weakly bound interfaces of organic/inorganic materials are easily
influenced by large-amplitude nuclear motion. In this work, we investigate the effects of …
influenced by large-amplitude nuclear motion. In this work, we investigate the effects of …
[HTML][HTML] Enhanced Chemical Stability of Tetramethylammonium Head Groups via Deep Eutectic Solvent: A Computational Study
The chemical stability of tetramethylammonium (TMA) head groups, both with and without
the presence of a choline chloride and ethylene glycol-based deep eutectic solvent (DES) …
the presence of a choline chloride and ethylene glycol-based deep eutectic solvent (DES) …
Conformational control of the photodynamics of a bilirubin dipyrrinone subunit: Femtosecond spectroscopy combined with nonadiabatic simulations
The photochemistry of bilirubin has been extensively studied due to its importance in the
phototherapy of hyperbilirubinemia. In the present work, we investigated the ultrafast …
phototherapy of hyperbilirubinemia. In the present work, we investigated the ultrafast …
Spectroscopic Signatures of Hydrogen-Bonding Motifs in Protonic Ionic Liquid Systems: Insights from Diethylammonium Nitrate in the Solid State
I Vázquez-Fernández, K Drużbicki… - The Journal of …, 2021 - ACS Publications
Diethylammonium nitrate,[N0 0 2 2][NO3], and its perdeuterated analogue,[ND D 2 2][NO3],
were structurally characterized and studied by infrared, Raman, and inelastic neutron …
were structurally characterized and studied by infrared, Raman, and inelastic neutron …