Results 221 to 230 of about 121,703 (314)

Benchmarking Orbital-Free Density-Potential Functional Theory of Electrified Metal-Solution Interfaces. [PDF]

J Chem Theory Comput
Li C, Wang X, Eikerling M, Huang J.
europepmc   +1 more source

How Amino Acids Intercalate in CaFe Layered Double Hydroxides: A Combined RIXS and NEXAFS Study

ChemPhysChem, Volume 26, Issue 6, March 15, 2025.
Intercalation of amino acids in layered double hydroxides offers a road to functional (bio)catalysts. With resonant soft x‐ray spectroscopy we probe the electronic structure of these systems and observe activation and passivation of electronic states as well as bond formation between the amino acid and the LDH upon intercalation.
R. Büchner, A. Born, K. Ruotsalainen, R. Decker, A. Pietzsch   +4 more
wiley   +1 more source

Compact high power, medium energy electron accelerator for treatment of per- and polyfluoroalkyl contamination in water. [PDF]

PLoS One
Spohr T, Alberdi Esuain B, Dirsat M, Lederer S, Kamps T.   +4 more
europepmc   +1 more source

Development of a Helmholtz free energy equation of state for fluid and solid phases via artificial neural networks [PDF]

Gustavo Chaparro, Erich A. Müller
openalex   +1 more source

Generalized Chemical Model for Warm Dense Hydrogen: Ionization Potential Depression and Molecular Dissociation Shifts

Contributions to Plasma Physics, EarlyView.
ABSTRACT Warm dense matter (WDM) is a complex state, where quantum effects, thermal excitations, and strong interparticle correlations coexist. Understanding its microscopic composition and medium‐induced modifications of atomic and molecular properties is essential for planetary modeling, fusion research, and high‐energy‐density experiments.
L. T. Yerimbetova, Yu. V. Arkhipov, Ye. S. Mukhametkarimov, A. E. Davletov, I. M. Tkachenko   +4 more
wiley   +1 more source

Supersaturation, Nucleation, and Phase Separation of Mesoscopic Systems. [PDF]

J Am Chem Soc
Kang J, Kim D, Song S, Han J, Jung Y, Yoon S, Ryu Y, Kim S, Kim BH, Choi JM, Yang M, Jang J, Hyeon T, Park J, Kim JH, Sung J.   +15 more
europepmc   +1 more source

Reweighting Scheme for the Calculation of Grand‐Canonical Expectation Values in Quantum Monte Carlo Simulations With a Fermion Sign Problem

Contributions to Plasma Physics, EarlyView.
ABSTRACT Ab initio path integral Monte Carlo (PIMC) simulations constitute the gold standard for the estimation of a broad range of equilibrium properties of a host of interacting quantum many‐body systems spanning a broad range of conditions from ultracold atoms to warm dense quantum plasmas.
Paul Hamann, Jan Vorberger, Tobias Dornheim   +2 more
wiley   +1 more source

Helmholtz free energy and equation of state of an fcc crystal with the interaction of hard sphere Yukawa potential

, 2003
Mehran Moradi, Hassan Yaghubi Shahri
openalex   +1 more source

Orientational Effects in the Low Pair Continuum of Aluminium

Contributions to Plasma Physics, EarlyView.
ABSTRACT We compare the predictions of the dynamic structure factor (DSF) of ambient polycrystalline aluminium from time‐dependent density functional theory (TDDFT) in the pair continuum regime to recent ultrahigh resolution x‐ray Thomson scattering measurements, collected at the European XFEL.
Thomas Gawne, Zhandos A. Moldabekov, Oliver S. Humphries, Motoaki Nakatsutsumi, Sebastian Schwalbe, Jan Vorberger, Ulf Zastrau, Tobias Dornheim, Thomas R. Preston   +8 more
wiley   +1 more source

Mechanisms of Hydroxyl Radical Chemistry in Aqueous Solution Triggered by Photoexcitation and Probed by Soft X-rays. [PDF]

J Am Chem Soc
Cordsmeier L, Ribeiro da Silva Neto W, Fondell M, Mitzner R, Vaz da Cruz V, Eckert S, Föhlisch A.   +6 more
europepmc   +1 more source