Results 51 to 60 of about 134,957 (331)
Coupled valence bond theory [PDF]
Chemical Physics Letters, 2005 In this Letter, the formulation and implementation of a parallel response property code for non-orthogonal, valence bond wave-functions are described. Test calculations on benzene and cyclobutadiene show that the polarisability and magnetisability tensors obtained using valence bond theory are comparable to those obtained at the full p-CASSCF level of ...
openaire +3 more sources
A valence bond liquid on the honeycomb lattice
, 2013 The honeycomb lattice material Li2RuO3 undergoes a dimerization of Ru4+ cations on cooling below 270C, where the magnetic susceptibility vanishes. We use density functional theory calculations to show that this reflects the formation of a 'valence bond ...
Argyriou, Dimitri N. +7 more
core +1 more source
Synchrotron Radiation for Quantum Technology
Advanced Functional Materials, EarlyView.Materials and interfaces underpin quantum technologies, with synchrotron and FEL methods key to understanding and optimizing them. Advances span superconducting and semiconducting qubits, 2D materials, and topological systems, where strain, defects, and interfaces govern performance.
Oliver Rader +10 more
wiley +1 more source
Super-exchange theory for polyvalent anion magnets
New Journal of Physics, 2019 The Goodenough–Kanamori–Anderson (GKA) rules have been widely applied for explaining the magnetic properties induced by super-exchange interaction. As conclusions of the super-exchange theory, they reveal the antiferromagnetic (ferromagnetic) ordering ...
Fang Zhang +6 more
doaj +1 more source
Valence bond distribution and correlation in bipartite Heisenberg antiferromagnets
, 2014 Every singlet state of a quantum spin 1/2 system can be decomposed into a linear combination of valence bond basis states. The range of valence bonds within this linear combination as well as the correlations between them can reveal the nature of the ...
Alet, Fabien +2 more
core +3 more sources
Advanced Functional Materials, EarlyView.Coating the standard polypropylene separator with a porous red phosphorous nanosheet greatly improves cycling performance in Li electrode cells. The phosphorus‐based surface chemistry deactivates electrolyte solvent decomposition and enhances the cleavage of F‐containing salt, resulting in an inorganic‐dominated electrolyte interphase (SEI) composition
Jiangpeng Wang +9 more
wiley +1 more source
La mecánica cuántica y la descripción del enlace químico [PDF]
Avances en Química, 2009 In the first part of this work, we perform a brief review of the ab initio quantum mechanical methods employed for describing molecular electronic structures.
Rafael Almeida
doaj
Valence bond theory for chemical dynamics [PDF]
Journal of Computational Chemistry, 2006 AbstractThis essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to explain systems with multireferences character, the use of valence bond theory to provide analytical representations of potential energy surfaces for chemical dynamics by
openaire +2 more sources
Atomic Size Misfit for Electrocatalytic Small Molecule Activation
Advanced Functional Materials, EarlyView.This review explores the application and mechanisms of atomic size misfit in catalysis for small molecule activation, focusing on how structural defects and electronic properties can effectively lower the energy barriers of chemical bonds in molecules like H2O, CO2, and N2.
Ping Hong +3 more
wiley +1 more source
First order transition between magnetic order and valence-bond order in a 2D frustrated Heisenberg model [PDF]
, 1995 We study the competition between magnetic order and valence bond order in a two dimensional (2D) frustrated Heisenberg model introduced some time ago by Shastry and Sutherland ({\sc B.
Albrecht, Marc, Mila, Frederic
core +1 more source