Results 81 to 90 of about 764,877 (372)

Intermolecular Interactions as Driving Force of Increasing Multiphoton Absorption in a Perylene Diimide‐Based Coordination Polymer

Advanced Functional Materials, EarlyView.
This study uncovers the unexplored role of intermolecular interactions in multiphoton absorption in coordination polymers. By analyzing [Zn2tpda(DMA)2(DMF)0.3], it shows how the electronic coupling of the chromophores and confinement in the MOF enhance two‐and three‐photon absorption.
Simon Nicolas Deger, Anna Mauri, Yang Cui, Sebastian Josef Weishäupl, Ali Deniz Özdemir, Hamad Syed, Aleksandr Ovsianikov, Wolfgang Wenzel, Alexander Pöthig, Jürgen Hauer, Mariana Kozlowska, Roland Augustinus Fischer   +11 more
wiley   +1 more source

Linking entanglement and quantum phase transitions via density functional theory

, 2007
Density functional theory (DFT) is shown to provide a novel conceptual and computational framework for entanglement in interacting many-body quantum systems.
D. A. Lidar, H. Hellmann, L. J. Sham, L.-A. Wu, M. S. Sarandy, P. Ring, S. Sachdev, W. Kohn   +7 more
core   +1 more source

On the Performance of Turbo Signal Recovery with Partial DFT Sensing Matrices [PDF]

, 2015
This letter is on the performance of the turbo signal recovery (TSR) algorithm for partial discrete Fourier transform (DFT) matrices based compressed sensing.
Ma, Junjie, Ping, Li, Yuan, Xiaojun
core   +1 more source

Arsenic doping and diffusion in CdTe: a DFT study of bulk and grain boundaries [PDF]

, 2022
P. D. Hatton, Michael J. Watts, Ying Zhou, Roger Smith, Pooja Goddard   +4 more
openalex   +1 more source

Understanding and Optimizing Li Substitution in P2‐Type Sodium Layered Oxides for Sodium‐Ion Batteries

Advanced Functional Materials, EarlyView.
This work explores Li‐substituted P2 layered oxides for Na‐ion batteries by crystallographic and electrochemical studies. The effect of lithium on superstructure orderings, on phase transitions during synthesis and electrochemical cycling and on the interplay of O‐ versus TM‐redox is revealed via various advanced techniques, including semi‐simultaneous 
Mingfeng Xu, Giovanni Gammaitoni, Michael Häfner, Eduardo Villalobos‐Portillo, Carlo Marini, Matteo Bianchini   +5 more
wiley   +1 more source

First-principle study of paraelectric and ferroelectric CsH$_2$PO$_4$ including dispersion forces: stability and related vibrational, dielectric and elastic properties

, 2017
Using density functional theory (DFT) and density functional perturbation theory (DFPT), we investigate the stability and response functions of CsH$_2$PO$_4$, a ferroelectric material at low temperature.
Giantomassi, Matteo, Gonze, Xavier, Rignanese, Gian-Marco, Torrent, Marc, van Setten, Michiel Jan, Van Troeye, Benoit   +5 more
core   +1 more source

Subspace representations in ab initio methods for strongly correlated systems [PDF]

, 2011
We present a generalized definition of subspace occupancy matrices in ab initio methods for strongly correlated materials, such as DFT+U and DFT+DMFT, which is appropriate to the case of nonorthogonal projector functions.
Mostofi, Arash A., O'Regan, David D., Payne, Mike C.   +2 more
core   +1 more source

In Vitro and In Silico Antioxidant Activity of Novel Peptides Prepared from Paeonia Ostii ‘Feng Dan’ Hydrolysate

Antioxidants, 2019
Antioxidant peptides derived from natural products have superior performance and broader application prospects. In this study, five novel antioxidant peptides were prepared from Paeonia ostii (P.
Min Wang, Cong Li, Haoyu Li, Zibo Wu, Bang Chen, Yibo Lei, Yehua Shen   +6 more
doaj   +1 more source

Quantifying Density Errors in DFT. [PDF]

Journal of Physical Chemistry Letters, 2018
We argue that any general mathematical measure of density error, no matter how reasonable, is too arbitrary to be of universal use. However, the energy functional itself provides a universal relevant measure of density errors.
Eunji Sim, Suhwan Song, K. Burke
semanticscholar   +1 more source

Ab Initio Study on 3D Anisotropic Ferroelectric Switching Mechanism and Coercive Field in HfO2 and ZrO2

Advanced Functional Materials, EarlyView.
This study uncovers a new switching mechanism in HfO2 and ZrO2, where the absence of a non‐polar layer along the a‐direction induces interaction between polar layers. Consequently, the switching barriers for growth are lower than those for nucleation in this direction, leading to a size‐dependent coercive field that matches experimental observations ...
Kun Hee Ye, Taeyoung Jeong, Seungjae Yoon, Dohyun Kim, Yunjae Kim, Cheol Seong Hwang, Jung‐Hae Choi   +6 more
wiley   +1 more source