Results 111 to 120 of about 305,413 (295)

Adiabatic Connection for Strictly-Correlated Electrons

, 2009
Modern density functional theory (DFT) calculations employ the Kohn-Sham (KS) system of non-interacting electrons as a reference, with all complications buried in the exchange-correlation energy (Exc).
Kieron Burke, Yang W., Zhen-Fei Liu
core   +1 more source

Optical Properties of Au Nanoclusters from TD-DFT Calculations

The Journal of Physical Chemistry C, 2011
A time-dependent density-functional-theory (TD-DFT) approach is employed to investigate theoretically the optical response of Au nanoclusters of size around N = 150 atoms as a function of: (a) the approximation used for the DFT exchange-correlation (xc-) functional, (b) the shape of the nanocluster.
Durante N., Fortunelli A., Broyer M., STENER, MAURO   +3 more
openaire   +4 more sources

Ferroelectricity in Antiferromagnetic Wurtzite Nitrides

Advanced Functional Materials, EarlyView.
We establish MnSiN2${\rm MnSiN}_2$ and MnGeN2${\rm MnGeN}_2$ as aristotypes of a new multiferroic wurtzite family that simultaneously exhibits ferroelectricity and antiferromagnetism with altermagnetic spin splitting. By strategically substituting alkaline‐earth metals, we predict new materials with coexisting switchable polarization, spin texture, and
Steven M. Baksa, Lin‐Ding Yuan, Stephen D. Wilson, James M. Rondinelli   +3 more
wiley   +1 more source

Stacking‐Engineered Magnonic Topology and Transport in Honeycomb Homobilayers

Advanced Functional Materials, EarlyView.
ABSTRACT Topological magnons have emerged as a promising platform for dissipationless bosonic transport. However, a straightforward and effective strategy to engineer such topological states in real materials has yet to be fully realized. Here, a general scheme for controlling magnonic topological states via stacking engineering in van der Waals ...
Xiaoran Feng, Yingxi Bai, Bo Yuan, Ying Dai, Baibiao Huang, Chengwang Niu, Xiaotian Wang   +6 more
wiley   +1 more source

Raw DFT calculations

Raw density functional theory calculations (Turbomole) of monomeric and dimeric species.
openaire   +1 more source

150,000,000 DFT calculations on 2,300,000 compounds!

, 2013
The title of this post summarises the contents of a new molecular database: www.molecularspace.org and I picked up on it by following the post by Jan Jensen at www.compchemhighlights.org (a wonderful overlay journal that tracks recent interesting articles).
openaire   +1 more source

Covalent Organic Frameworks for Photocatalytic CO2 Reduction: Metal Integration Principles, Strategies and Functions

Advanced Functional Materials, EarlyView.
Covalent organic frameworks (COFs) with metals have been recognized as versatile platforms for photocatalytic CO2 reduction (CO2PRR). Herein, an overview of metal integration strategies for COFs is systematically summarized. Regulatory mechanisms and structure–activity relationships between metal integration and COF‐based CO2PRR are emphasized.
Jie He, Minxian Zhang, Jinqiang Zhang, Hongqi Sun, Shaobin Wang, Xiaoguang Duan   +5 more
wiley   +1 more source

Wavelet-Based Linear-Response Time-Dependent Density-Functional Theory

, 2011
Linear-response time-dependent (TD) density-functional theory (DFT) has been implemented in the pseudopotential wavelet-based electronic structure program BigDFT and results are compared against those obtained with the all-electron Gaussian-type orbital ...
Abe, Abe, Altomare, Amsler, Appleqvist, Arias, Bakhshiev, Basu, Bauernschmitt, Bayliss, Bayliss, Bayliss, Ben-Shlomo, Bhaarathi Natarajan, Birge, Burchak, Burke, Calais, Cashion, Casida, Casida, Casida, Casida, Casida, Casida, Casida, Casida, Castro, Ceperley, Chako, Chelikowsky, Christian Philouze, Cooley, Daniel, Daubechies, Daubechies, Davidson, Deslauriers, Dreuw, Feller, Fischer, Fischer, Fischer, Genovese, Genovese, Genovese, Genovese, Genovese, Goedecker, Goedecker, Gonze, Gopalakrishnan, Grabowski, Gross, Gross, Gross, Harder, Hilborn, Hilborn, Hilborn, Hirata, Hohenberg, Jamorski, Kohn, Kronik, Lippert, Liptay, Longuet-Higgins, Luigi Genovese, Mahan, Mann, Mark E. Casida, Marques, Marques, Maxim Y. Balakirev, McRae, Meyers, Mulliken, Murray, Neelov, Olga N. Burchak, Onida, Perdew, Runge, Schuchardt, te Velde, Thierry Deutsch, Ugi, van Leeuwen, Walnut, Weigang, Zare   +91 more
core   +1 more source

Bio‐Inspired Molecular Events in Poly(Ionic Liquids)

Advanced Functional Materials, EarlyView.
Originating from dipolar and polar inter‐ and intra‐chain interactions of the building blocks, the topologies and morphologies of poly(ionic liquids) (PIL) govern their nano‐ and micro‐processibility. Modulating the interactions of cation‐anion pairs with aliphatic dipolar components enables the tunability of properties, facilitated by “bottom‐up ...
Jiahui Liu, Marek W. Urban
wiley   +1 more source

Synthesis, Characterisation and DFT Calculations of Azo-Imine Dyes

Journal of the Turkish Chemical Society, Section A: Chemistry, 2017
In this study, azo dyes containing an imine group were synthesised by coupling p-hydroxybenzylidene aniline with the diazonium salts of p-toluidine, 4-aminophenol, aniline, p-chloroaniline, p-fluoroaniline, and p-nitroaniline.
Sevil Özkınalı, Muhammet Serdar Çavuş, Büşra Umur Sakin   +2 more
doaj   +1 more source