Results 151 to 160 of about 926,631 (217)

Euphonic: inelastic neutron scattering simulations from force constants and visualization tools for phonon properties

Journal of Applied Crystallography, Volume 55, Issue 6, Page 1689-1703, December 2022., 2022
An overview of the Euphonic Python package for efficient simulation of inelastic neutron scattering by phonons from force constants is presented.Interpretation of vibrational inelastic neutron scattering spectra of complex systems is frequently reliant on accompanying simulations from theoretical models.
Rebecca Fair, Adam Jackson, David Voneshen, Dominik Jochym, Duc Le, Keith Refson, Toby Perring   +6 more
wiley   +1 more source

Diffusion Quantum Monte Carlo [PDF]

Computers in Physics, 1990
Peter J. Reynolds, Harvey Gould, Jan Tobochnik   +2 more
openaire   +2 more sources

Frontiers of Synchrotron Methods for Actinide Science

Chemistry–Methods, EarlyView.
This article explores the application of synchrotron radiation techniques ‐ XAS, XES, HERFD, RIXS, and XRD ‐ to investigate actinide materials. It provides insights into electronic structures, oxidation states, and phase transitions, emphasizing the transformative role of these techniques in advancing nuclear materials research, environmental safety ...
Damien Prieur, Lucia Amidani, Elena F. Bazarkina, Christoph Hennig, Eleanor Lawrence Bright, Andre Rossberg, Clara L. Silva, Kristina O. Kvashnina   +7 more
wiley   +1 more source

Decimal reduction value (D) from fraction negative experiments via maximum likelihood estimation: An enabling spreadsheet and its implications on methodology and current standards

Journal of Food Process Engineering, Volume 45, Issue 12, December 2022., 2022
Calculation of D value from fraction negative experiments can be easily performed with a spreadsheet using maximum likelihood estimator. This method is evaluated and compared with Holcomb‐Spearman‐Karber procedure indicated by ISO 11138, with special regard to detection of deviation from log‐linear kinetics.
Guido Moruzzi, Yuqian Lou, Ronald D. Fritz   +2 more
wiley   +1 more source

Dissociation of Hydrogen and Formation of Water at the (010) and (111) Surfaces of Orthorhombic FeNbO4

ChemPhysChem, EarlyView.
DFT calculations demonstrate that at surfaces of the disordered orthorhombic FeNbO₄ material, H₂ molecules preferentially dissociate at Fe‐coordinated oxygen‐bridge sites compared to Nb‐coordinated sites, subsequently facilitating the formation of water molecules.
Xingyu Wang, David Santos‐Carballal, Nora H. de Leeuw   +2 more
wiley   +1 more source

Deep‐sea nodules versus land ores: A comparative systems analysis of mining and processing wastes for battery‐metal supply chains

Journal of Industrial Ecology, Volume 26, Issue 6, Page 2154-2177, December 2022., 2022
Abstract To meet UN Sustainable Development goals, a clean‐energy transition with minimal ecological impact from its raw‐material supply chain is essential. Polymetallic nodules lying unattached on the abyssal seafloor of the Pacific Ocean's Clarion Clipperton Zone contain four critical metals (nickel, cobalt, manganese, copper) in large quantities ...
Daina Paulikas, Steven Katona, Erika Ilves, Saleem H. Ali   +3 more
wiley   +1 more source

Nonadditive CO2 Uptake of Type II Porous Liquids Based on Imine Cages

ChemPhysChem, EarlyView.
Type II porous liquids based on porous imine cages (CC13/CC19) show non‐additive CO2 uptake, surpassing ideal volume additivity predictions. Experiments and simulations reveal enhanced gas absorption, with CO2 partitioning into cage pores and solvent.
Lu Lu, Chao‐Wen Chang, Stephen Schuyten, Ankana Roy, David S. Sholl, Ryan P. Lively   +5 more
wiley   +1 more source

Information‐theoretic model of induced technical change: Theory and empirics

Metroeconomica, Volume 74, Issue 1, Page 2-39, February 2023., 2023
Abstract The paper develops an information‐theoretic model of induced technical change where payoff‐maximizing agents are exposed to a positive degree of uncertainty when adopting new technology due to unobserved cost factors. The derived equilibrium of the model comes in the form of a non‐degenerate probability distribution that defines the distance ...
Jangho Yang
wiley   +1 more source

Identification of Adsorption Sites for CO2 in a Series of Rare‐Earth and Zr‐Based Metal‐Organic Frameworks

ChemPhysChem, EarlyView.
The interaction of CO2 with a series of rare‐earth and Zr‐based MOFs is studied, using DFT and GCMC simulations to identify key adsorption sites. CO2 adsorption capacities are computed and compared to experimental adsorption isotherms. While GCMC and DFT simulations are fully consistent in identifying the adsorption sites, the CO2 uptake predictions ...
Dylan Tassé, Victor Quezada‐Novoa, Christopher Copeman, Ashlee J. Howarth, Alain Rochefort   +4 more
wiley   +1 more source

A Bayesian multivariate hierarchical growth curve model to examine cumulative socio‐economic (dis)advantage among childless adults and parents

Journal of the Royal Statistical Society: Series A (Statistics in Society), Volume 185, Issue 4, Page 2234-2276, October 2022., 2022
Abstract Childlessness and socio‐economic well‐being interact dynamically throughout the life course, possibly resulting in an accumulation of socio‐economic (dis)advantage. Methods commonly used to investigate this hypothesis are unable to simultaneously acknowledge that childlessness entails a heterogeneous and processual ‘non‐event’ which ...
Florianne C. J. Verkroost
wiley   +1 more source