Results 81 to 90 of about 326,761 (366)
Journal of Computational Chemistry, Volume 44, Issue 3, Page 190-198, January 30, 2023., 2023 Actinoid tetroxide molecules AnO4 (An = Ac – Cm) are investigated by the multi‐configurational DMRG approach. The Natural Orbital Plots show the number of local An‐5f electrons, and thereby the oxidation states, at one glance. The 5f orbital's increasing energetic stability and spatial immersion in the actinide cores along the series of actinoids ...
Jun‐Bo Lu +5 more
wiley +1 more source
Cage‐size effects on the encapsulation of P2 by fullerenes
Journal of Computational Chemistry, Volume 44, Issue 3, Page 268-277, January 30, 2023., 2023 Strategies to stabilize P2 avoiding its own dimerization involve transition metals and Lewis bases. Here, we show that the judicious selection of a fullerene size yields a stable endohedral with an intact triple bond. The thermodynamic, geometrical, and interaction consequences are discussed in light of DFT calculations.
Enric Sabater +3 more
wiley +1 more source
A New Renormalization Scheme of Fermion Field in Standard Model [PDF]
J.Phys.G29:1031,2003, 2003 In order to obtain proper wave-function renormalization constants for unstable fermion and consist with Breit-Wigner formula in the resonant region, We have assumed an extension of the LSZ reduction formula for unstable fermion and adopted on-shell mass renormalization scheme in the framework of without field renormaization.
arxiv +1 more source
A Renormalization Group Procedure for Fiber Bundle Models [PDF]
, 2018 We introduce two versions of a renormalization group scheme for the equal load sharing fiber bundle model. The renormalization group is based on formulating the fiber bundle model in the language of damage mechanics.
Hansen, Alex +2 more
core +2 more sources
Advanced Functional Materials, EarlyView.This study presents a method to create atomically flat dielectric patterns of SiO2 and AlOx for MoSe2 monolayers, forming lateral heterojunctions with minimal strain. The dielectric pattern modulates excitonic properties, contact potential, and carrier dynamics, demonstrating a tunable approach for enhancing the optoelectronic properties of 2D ...
Philipp Moser +11 more
wiley +1 more source
Bonding situations in tricoordinated beryllium phenyl complexes
Journal of Computational Chemistry, Volume 44, Issue 3, Page 397-405, January 30, 2023., 2023 The bonding situation in tricoordinated beryllium phenyl complexes was evaluated. In all compounds π‐delocalisation was present in all compounds even though the beryllium‐element bonds are highly polarized. This delocalisation accounts for the rather small contribution of π‐interactions to the overall orbital energies of these compounds.
Lewis R. Thomas‐Hargreaves +4 more
wiley +1 more source
Dynamic and Renormalization-Group Extensions of the Landau Theory of Critical Phenomena
Entropy, 2020 We place the Landau theory of critical phenomena into the larger context of multiscale thermodynamics. The thermodynamic potentials, with which the Landau theory begins, arise as Lyapunov like functions in the investigation of the relations among ...
Miroslav Grmela +2 more
doaj +1 more source
The renormalization of charge and temporality in quantum electrodynamics [PDF]
, 2008 In this article it is intended a closer look at the renormalization procedure used in quantum electrodynamics to cope with the divergent integrals that appear in higher-order calculations within the theory.
Bacelar Valente, Mario
core
Corner Transfer Matrix Renormalization Group Method
, 1995 We propose a new fast numerical renormalization group method,the corner transfer matrix renormalization group (CTMRG) method, which is based on a unified scheme of Baxter's corner transfer matrix method and White's density matrix renormalization ...
Baxter R. J. +25 more
core +2 more sources
Analyzing Electronic Excitations and Exciton Binding Energies in Y6 Films
Advanced Functional Materials, EarlyView.The Y6 molecule is used for increasing the efficiency of organic solar cells. The exciton binding energy is calculated for ensembles of Y6 molecules that are representative of the typically used films. The calculations show that the excitons typically spread out over many molecules.
Sahar Javaid Akram +2 more
wiley +1 more source