Results 341 to 350 of about 920,364 (385)

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

, 1994
Contracted Gaussian basis sets of triple zeta valence (TZV) quality are presented for Li to Kr. The TZV bases are characterized by typically including a single contraction to describe inner shells and three basis functions for valence shells.
A. Schäfer, Christian Huber, R. Ahlrichs   +2 more
semanticscholar   +1 more source

Neural Circuit Motifs in Valence Processing

Neuron, 2018
Kay M Tye, Thomas C Südhof
exaly   +2 more sources

VALENCE: a program for calculating bond valences [PDF]

Journal of Applied Crystallography, 1996
The DOS program VALENCE is designed to calculate bond valences from bond lengths and vice versa. It can also calculate bond-valence sums and average bond lengths, and can determine bond-valence parameters from the bonding environments of different cations.
openaire   +1 more source

Increased-valence theory of valence

Journal of Chemical Education, 1968
Describes several "increased valence" formulas for molecular systems with one or more sets of pour electrons distributed among three atomic orbitals of three atoms.
openaire   +2 more sources

Effect of valence electron concentration on stability of fcc or bcc phase in high entropy alloys

, 2011
Phase stability is an important topic for high entropy alloys (HEAs), but the understanding to it is very limited. The capability to predict phase stability from fundamental properties of constituent elements would benefit the alloy design greatly.
Sheng Guo, Chun Ng, Jian Lu, C. Liu
semanticscholar   +1 more source

Comprehensive derivation of bond-valence parameters for ion pairs involving oxygen

Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 2015
Published bond-valence parameters for cation–oxygen bonds are evaluated with regard to their agreement with the valence-sum rule, and new bond-valence parameters are derived for 135 cations bonded to oxygen.
Olivier Charles Gagn, Frank C Hawthorne
exaly   +2 more sources

Ideological consistency and valence

Games and Economic Behavior, 2023
We study electoral competition between two win-motivated candidates, considering that voters care both about the valence and the ideological consistency of the competing candidates. When valence asymmetries are not too large we find a unique pure strategy Nash equilibrium in which (i) platform polarization (i.e.
Aragonés, Enriqueta, Xefteris, Dimitrios   +1 more
openaire   +2 more sources

The graphite Valence Band electronic structure: a combined Core–Valence–Valence Auger and Valence Band photoemission study

Journal of Electron Spectroscopy and Related Phenomena, 2002
Abstract The Valence Band (VB) electronic structure of graphite is investigated via two VB probes, namely Core–Valence–Valence (CVV) Auger emission and VB photoemission, both induced by X-Ray (hν=1486.6 eV) irradiation. The associated spectral structure is resolved by taking either the spectrum second derivative or the spectrum difference with ...
Giorgio Speranza, A. Santoni, A. Santoni, Lucia Calliari   +3 more
openaire   +2 more sources

Gaussian basis sets for use in correlated molecular calculations. V. Core-valence basis sets for boron through neon

, 1995
The correlation‐consistent polarized valence basis sets (cc‐pVXZ) for the atoms boron through neon have been extended to treat core and core‐valence correlation effects.
D. Woon, T. Dunning
semanticscholar   +1 more source

Valency, valence degeneracy, ferroelectricity, and superconductivity

Progress in Solid State Chemistry, 2009
Applications of the oxidation state and valent state systems are discussed with particular emphasis on inorganic solids. Areas addressed include mixed valency, mixed electronic configurations, disproportionation and superconductivity, real charges, valence degeneracy, and stabilization of high oxidation states.
openaire   +2 more sources