Results 91 to 100 of about 631,655 (244)
When should unconstitutionality mean void ab initio? [PDF]
, 1994 This article considers the effect of a court determination that a law is unconstitutional. It looks at how activities that have been regulated pursuant to the unconstitutional law should be dealt with.
Fitzgerald, Brian F.
core
Ab initio pair potentials at metal-ceramic interfaces
, 1999 A systematic approach is proposed to obtain the interfacial interatomic potentials. By inverting ab initio adhesive energy curves for the metal-MgO ceramic interfaces, We derive interfacial potentials between Ag and O2-, Ag and Mg2+, Al and O2-, Al and ...
姚裕贵 +2 more
core +1 more source
Organic Materials of Tomorrow: Horizons of Artificial Intelligence
Advanced Materials, EarlyView.This review examines machine learning techniques accelerating the discovery of organic semiconductors by linking molecular structure to properties. Key methods include graph neural networks, generative models, and active learning. Applications to organic photovoltaics demonstrate practical impact.
Harold Mena +3 more
wiley +1 more source
Short range correlations and the isospin dependence of nuclear correlation functions
Physics Letters B, 2018 Pair densities and associated correlation functions provide a critical tool for introducing many-body correlations into a wide-range of effective theories.
R. Cruz-Torres +7 more
doaj +1 more source
Why Is the Mechanism Underlying the Chiral‐Induced Selectivity Effect Still Challenging?
Advanced Materials, EarlyView.The chiral‐induced spin selectivity (CISS) effect is observed in many experimental configurations and for different materials. However, there are theoretical challenges in attempting to explain those results. A qualitative framework for explaining all the results is presented.
Ron Naaman, Yossi Paltiel
wiley +1 more source
An ab initio approach to the Hugoniot
The Journal of Chemical PhysicsThe Hugoniot is the equation of state of a shock-compressed material and is a key part of high-pressure physics. One way of calculating it is via the Hugoniostat that has significant computational advantages over direct calculation via non-equilibrium molecular dynamics.
Jacob S. Wilkins, Matt I. J. Probert
openaire +3 more sources
, 2017 Due to the difficulties found in the direct solution of the Schrodinger equation, different simplified approaches were proposed and are nowadays widely used. Among them, those most usually employed are the Hartree–Fock and the Density Functional Theory, which we revisit in the present chapter.
Chinesta, Francisco +1 more
openaire +3 more sources
Advanced Materials, EarlyView.A giant insulator to metal transition and emergent superparamagnetism are revealed by nanoparticle exsolution in non‐stoichiometric titanate perovskite thin films. By combining transport, synchrotron spectroscopy, and first‐principles calculations, this work reveals how defect reconfiguration and lattice reconstruction fundamentally reshape electronic ...
Sungil Kim +11 more
wiley +1 more source
ELECTRON-ARGON SCATTERING: A HIGH ANGLE MINIMUM IN DIFFERENTIAL CROSS SECTIONS
TASK Quarterly, 2001 Ab initio relativistic calculations of the high angle differential cross section minimum have been presented. Theoretical method is based on the Dirac-Hartree-Fock scattering equation.
VIOLETTA KONOPIŃSKA +2 more
doaj
3T-VASP: fast ab-initio electrochemical reactor via multi-scale gradient energy minimization
Nature CommunicationsAb-initio methods such as density functional theory (DFT) is useful for fundamental atomistic-level study and is widely used across many scientific fields, including for the discovery of electrochemical reaction byproducts. However, many DFT steps may be
Jonathan P. Mailoa +2 more
doaj +1 more source