Results 101 to 110 of about 631,655 (244)
Models for the calculation of peptide vibrational spectra [PDF]
, 2007 Die vorliegende Arbeit behandelt die Entwicklung und Überprüfung von Modellen zur Berechnung von Schwingungspektren von Peptiden und Proteinen. Solche Modelle verbinden die Konformationsstruktur eines Moleküls mit seinen Schwingungseigenschaften und sind
Gorbunov, Roman D.
core
Franck-Condon simulation of the single vibronic level emission spectra of HSiF and DSiF including anharmonicity [PDF]
, 2004 Potential energy functions (PEFs) of the (X) over tilde (1)A' and (A) over tilde (1)A" states of HSiF have been computed using the coupled-cluster single-double plus perturbative triple excitations and complete-active-space self-consistent-field ...
John M. Dyke +11 more
core +1 more source
Advanced Materials, EarlyView.Hydration‐induced symmetry breaking transforms layered LiInP2S6${\rm LiInP}_2{\rm S}_6$ from a nonpolar to a chiral‐polar phase, producing a giant enhancement of non‐resonant second‐harmonic generation. The reversible tuning of polar order through molecular intercalation establishes a strategy for dynamically controlling nonlinear optical ...
Jadupati Nag +8 more
wiley +1 more source
Доклады Белорусского государственного университета информатики и радиоэлектроники, 2019 The result of electronic and magnetic properties investigation of ZnO granular films and quasi-two-dimensional structures of TiS2 and TiSe2 were presented. Quantum-mechanical approach in software package VASP was used during the calculation procedure, in
M. S. Zelenina, O. A. Kozlova
doaj
EPJ Web of Conferences, 2010 The exact treatment of nuclei starting from the constituent nucleons and the fundamental interactions among them has been a long-standing goal in nuclear physics.
Roth R., Navrátil P., Quaglioni S.
doaj +1 more source
Reconfigurable Ferroelectric‐Like Two‐Dimensional Electron Gas at Room Temperature
Advanced Materials, EarlyView.We demonstrate the realization of a novel ferroelectric‐like two‐dimensional electron gas (2DEG) based on the epitaxial interface between SrO‐terminate SrTiO3 and ferroeletric KNb0.5Na0.5O3${\rm KNb}_{0.5}{\rm Na}_{0.5}{\rm O}_3$ thin films. We show nonvolatile control of the transport properties enabling spatially reconfigurable devices in which ...
Martando Rath +16 more
wiley +1 more source
Angstrom‐Scale Confined Ion Sieve and Accelerator for Efficient Aqueous Zinc Batteries
Advanced Materials, EarlyView.An angstrom‐scale confined ion accelerator strategy is proposed for ultra‐stable aqueous Zn anodes. Selective and precise transport of hydrated Zn(H2O)62+, Zn2+ cations, H2O molecules, and SO42− anions is achieved by in‐plane atomic Ti vacancies and angstrom‐scale interlayer free spacing within the Ti0.87O2 interfacial layer, leading to homogeneous Zn ...
Xing Peng +16 more
wiley +1 more source
Organocatálise de reações Sn2 [PDF]
, 2006 Dissertação (mestrado) - Universidade Federal de Santa Catarina, Centro Tecnológico. Programa de Pós-graduação em Engenharia QuímicaUm estudo detalhado dos possíveis caminhos da reação do íon cianeto com cloreto de etila em solução de DMSO foi realizado ...
Almerindo, Gizelle Inácio
core
Escaping the Scaling Relationships in Oxygen Reduction Catalysis: Implications for PEM Fuel Cells
Advanced Materials, EarlyView.Escaping the scaling relationships of the oxygen reduction reaction is vital for hydrogen fuel cells. This outlook examines how interfacial heterogeneity, spanning the subsurface lattice, chemisorption layer, and near‐interface solvation volume, mechanistically decouples intermediate binding energetics.
Muhammad Bilal Wazir +2 more
wiley +1 more source
Ab initio calculations of reactions with light nuclei
EPJ Web of Conferences, 2016 An ab initio (i.e., from first principles) theoretical framework capable of providing a unified description of the structure and low-energy reaction properties of light nuclei is desirable to further our understanding of the fundamental interactions ...
Quaglioni Sofia +4 more
doaj +1 more source