Lanthanide-activated phosphors based on 4f-5d optical transitions: theoretical and experimental aspects
X Qin, X Liu, W Huang, M Bettinelli, X Liu - Chemical reviews, 2017 - ACS Publications
The synthesis of lanthanide-activated phosphors is pertinent to many emerging applications,
ranging from high-resolution luminescence imaging to next-generation volumetric full-color …
ranging from high-resolution luminescence imaging to next-generation volumetric full-color …
Copper active sites in biology
EI Solomon, DE Heppner, EM Johnston… - Chemical …, 2014 - ACS Publications
On the basis of its generally accessible I/II redox couple and bioavailability, copper plays a
wide variety of roles in nature that mostly involve electron transfer (ET), O 2 binding …
wide variety of roles in nature that mostly involve electron transfer (ET), O 2 binding …
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Y Shao, Z Gan, E Epifanovsky, ATB Gilbert… - Molecular …, 2015 - Taylor & Francis
A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …
q-Chem quantum chemistry program is provided, covering approximately the last seven …
Charge transport in molecular materials: An assessment of computational methods
H Oberhofer, K Reuter, J Blumberger - Chemical reviews, 2017 - ACS Publications
The booming field of molecular electronics has fostered a surge of computational research
on electronic properties of organic molecular solids. In particular, with respect to a …
on electronic properties of organic molecular solids. In particular, with respect to a …
[HTML][HTML] The ONETEP linear-scaling density functional theory program
JCA Prentice, J Aarons, JC Womack… - The Journal of …, 2020 - pubs.aip.org
We present an overview of the onetep program for linear-scaling density functional theory
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …
(DFT) calculations with large basis set (plane-wave) accuracy on parallel computers. The …
Constrained density functional theory
B Kaduk, T Kowalczyk, T Van Voorhis - Chemical reviews, 2012 - ACS Publications
Among the diverse and ever-expanding array of approaches to the electronic structure
problem, the rise of approximate density functional theory (DFT) as the method of choice for …
problem, the rise of approximate density functional theory (DFT) as the method of choice for …
NWChem: Past, present, and future
E Apra, EJ Bylaska, WA De Jong, N Govind… - The Journal of …, 2020 - pubs.aip.org
Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …
of chemical and materials science by providing tools to support and guide experimental …
Density-functional tight-binding: basic concepts and applications to molecules and clusters
F Spiegelman, N Tarrat, J Cuny, L Dontot… - … in physics: X, 2020 - Taylor & Francis
The scope of this article is to present an overview of the Density Functional based Tight
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …
Q‐Chem: an engine for innovation
Q‐Chem is a general‐purpose electronic structure package featuring a variety of
established and new methods implemented using innovative algorithms that enable fast …
established and new methods implemented using innovative algorithms that enable fast …
Constrained DFT-based magnetic machine-learning potentials for magnetic alloys: a case study of Fe–Al
AS Kotykhov, K Gubaev, M Hodapp, C Tantardini… - Scientific Reports, 2023 - nature.com
We propose a machine-learning interatomic potential for multi-component magnetic
materials. In this potential we consider magnetic moments as degrees of freedom (features) …
materials. In this potential we consider magnetic moments as degrees of freedom (features) …