Results 121 to 130 of about 1,610,034 (354)

FCC-L12 ordering transformation in equimolar FeCoNiV multi-principal element alloy

Materials & Design, 2019
The ordered L12 phase generally appears as dispersed precipitates in FCC multi-principal element alloys (MPEAs). In this work, a single L12 ordered intermetallic is obtained in the annealed equimolar FeCoNiV alloy.
Shubin Wang, Shihao Chen, Yiwang Jia, Zhi Hu, Haijun Huang, Zhibiao Yang, Anping Dong, Guoliang Zhu, Donghong Wang, Da Shu, Fuyang Tian, Yongbing Dai, Baode Sun   +12 more
doaj   +1 more source

Understanding Inhomogeneous Crystallization Dynamics of Phase‐Change Materials in the Vicinity of Metallic Nanoantennas

Advanced Optical Materials, EarlyView.
Metallic dimer antennas on top of the phase‐change material Ge3Sb2Te6 are addressed with laser pulses, resulting in inhomogeneous crystallization. A self‐consistent multiphysics model is employed to simulate the crystallization and to understand the resulting shift of the antenna resonance.
Luis Schüler, Lukas Conrads, Yingfan Chen, Lina Jäckering, Sebastian Meyer, Matthias Wuttig, Thomas Taubner, Dmitry N. Chigrin   +7 more
wiley   +1 more source

Synthesis and evaluation of new guanidine-thiourea organocatalyst for the nitro-Michael reaction: Theoretical studies on mechanism and enantioselectivity

Beilstein Journal of Organic Chemistry, 2012
A new guanidine-thiourea organocatalyst has been developed and applied as bifunctional organocatalyst in the Michael addition reaction of diethyl malonate to trans-β-nitrostyrene.
Tatyana E. Shubina, Matthias Freund, Sebastian Schenker, Timothy Clark, Svetlana B. Tsogoeva   +4 more
doaj   +1 more source

Protein-ligand binding affinities from large-scale quantum mechanical simulations

, 2012
The accurate prediction of protein-drug binding affinities is a major aim of computational drug optimisation and development. A quantitative measure of binding affinity is provided by the free energy of binding, and such calculations typically require ...
Fox, Stephen J, Fox, Stephen J.
core  

Formation of Single-Walled Carbon Nanotube Via the Interaction of Graphene Nanoribbons: Ab Initio Density Functional Calculations

, 2007
The interaction of bare graphene nanoribbons (GNRs) was investigated by ab initio density functional theory calculations with both the local density approximation (LDA) and the generalized gradient approximation (GGA).
Smith, S.C., Du, A.J., Lu, G.Q.
core   +1 more source

Laser‐Induced Ultrafast Magnetic Phase Transition in 2D Van Der Waals Antiferromagnetic Heterostructures

Advanced Science, EarlyView.
In this work, ultrafast laser‐induced spin transfer and spin relaxation dynamics in 2D van der Waals antiferromagnetic CrI3/CrGeTe3 heterostructures are investigated. Laser excitation is demonstrated to induce pronounced interlayer nonequilibrium spin dynamics and ultrafast magnetic moment reconstruction, driving a transition from an antiferromagnetic (
Yang Wu, Fulu Zheng, San‐Dong Guo, Thomas Frauenheim, Zhaobo Zhou, Junjie He   +5 more
wiley   +1 more source

Internal Conversion vs. Intersystem Crossing – What Drives the Dynamics of Cyclic α,β-Enones?

EPJ Web of Conferences, 2013
The origin of ultrafast intersystem crossing and its competitiveness with singlet pathways was studied in cyclic α,β-enones by transient absorption, time-resolved photoelectron spectroscopy and ab initio calculations.
Riedle E., Bradler M., Wu G., Schuurman M. S., Lang P., Schalk O., Stolow A.   +6 more
doaj   +1 more source

Practical methods in ab initio lattice dynamics

, 1997
A popular method of extracting phonon frequencies from ab initio calculations is to find the equilibrium structure of a material and then build up the matrix of force constants by calculating forces acting due to small displacements of the atoms.
Ackland, GJ, Warren, MC, Clark, SJ
core   +1 more source

Overcoming the Trade‐Off Between Magnetic Coupling and Electrical Insulation in Soft Magnetic Materials via Nanochain Engineering

Advanced Science, EarlyView.
This study employs a nanochain engineering approach combined with an in situ oxidation strategy to fabricate self‐insulating iron‐based magnetic nanochains, addressing the challenge of balancing magnetic coupling and electrical insulation in soft magnetic materials.
Dingrong Zuo, Lichen Liu, Haibo Ke, Rongsheng Bai, Huaping Ding, Jing Zhou, Zhenxiang Cheng, Peng Yu, Weihua Wang   +8 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