Real-time time-dependent density functional theory implementation of electronic circular dichroism applied to nanoscale metal-organic clusters

Autor: Esko, Makkonen, Tuomas P, Rossi, Ask Hjorth, Larsen, Olga, Lopez-Acevedo, Patrick, Rinke, Mikael, Kuisma, Xi, Chen

Publikováno v: The Journal of chemical physics. 154(11)

Electronic circular dichroism (ECD) is a powerful spectroscopy method for investigating chiral properties at the molecular level. ECD calculations with the commonly used linear-response time-dependent density functional theory (LR-TDDFT) framework ca

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::9e548e9155bfc97c16ec898b212d36f6
https://pubmed.ncbi.nlm.nih.gov/33752382

The CECAM electronic structure library and the modular software development paradigm

Autor: Thomas Ruh, M. Lüders, William P. Huhn, Arash A. Mostofi, Alan O'Cais, Emine Kucukbenli, David Lopez-Duran, Volker Blum, Nick Rübner Papior, Yingzhou Li, Alfio Lazzaro, Micael J. T. Oliveira, Luigi Genovese, Yann Pouillon, Mike C. Payne, Stephan Mohr, Pablo López-Tarifa, Alberto García, Dominic J. Tildesley, Fabiano Corsetti, Marc Torrent, Georg Huhs, Víctor M. García-Suárez, Alin M. Elena, Nicolas Tancogne-Dejean, Miguel A. L. Marques, Damien Caliste, José M. Soler, Victor Yu, David A. Strubbe, Ask Hjorth Larsen, Sebastian Kokott, Daniel G. A. Smith, Emilio Artacho, Stefano de Gironcoli, Irina V. Lebedeva, J. Minár

Publikováno v: The Journal of chemical physics, vol 153, iss 2
The Journal of Chemical Physics
Oliveira, M J T, Papior, N, Pouillon, Y, Blum, V, Artacho, E, Caliste, D, Corsetti, F, de Gironcoli, S, Elena, A M, García, A, García-Suárez, V M, Genovese, L, Huhn, W P, Huhs, G, Kokott, S, Küçükbenli, E, Larsen, A H, Lazzaro, A, Lebedeva, I V, Li, Y, López-Durán, D, López-Tarifa, P, Lüders, M, Marques, M A L, Minar, J, Mohr, S, Mostofi, A A, O'Cais, A, Payne, M C, Ruh, T, Smith, D G A, Soler, J M, Strubbe, D A, Tancogne-Dejean, N, Tildesley, D, Torrent, M & Yu, V W Z 2020, ' The CECAM electronic structure library and the modular software development paradigm ', The Journal of Chemical Physics, vol. 153, no. 2, 024117 . https://doi.org/10.1063/5.0012901
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The Journal of chemical physics 153 (2020). doi:10.1063/5.0012901
info:cnr-pdr/source/autori:Oliveira, Micael J. T.; Papior, Nick; Pouillon, Yann; Blum, Volker; Artacho, Emilio; Caliste, Damien; Corsetti, Fabiano; de Gironcoli, Stefano; Elena, Alin M.; Garcia, Alberto; Garcia-Suarez, Victor M.; Genovese, Luigi; Huhn, William P.; Huhs, Georg; Kokott, Sebastian; Kucukbenli, Emine; Larsen, Ask H.; Lazzaro, Alfio; Lebedeva, Irina, V; Li, Yingzhou; Lopez-Duran, David; Lopez-Tarifa, Pablo; Lueders, Martin; Marques, Miguel A. L.; Minar, Jan; Mohr, Stephan; Mostofi, Arash A.; O'Cais, Alan; Payne, Mike C.; Ruh, Thomas; Smith, Daniel G. A.; Soler, Jose M.; Strubbe, David A.; Tancogne-Dejean, Nicolas; Tildesley, Dominic; Torrent, Marc; Yu, Victor Wen-zhe/titolo:The CECAM electronic structure library and the modular software development paradigm/doi:10.1063%2F5.0012901/rivista:The Journal of chemical physics/anno:2020/pagina_da:/pagina_a:/intervallo_pagine:/volume:153
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The journal of chemical physics 153(2), 024117-(2020). doi:10.1063/5.0012901

First-principles electronic structure calculations are now accessible to a very large community of users across many disciplines, thanks to many successful software packages, some of which are described in this special issue. The traditional coding p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9635265d7c0d656f7a77c98f694a2339
https://escholarship.org/uc/item/7m5193tm

Optical excitations of chlorophyll a and b monomers and dimers

Autor: Keenan Lyon, Bruce F. Milne, María Rosa Preciado-Rivas, Duncan J. Mowbray, Ask Hjorth Larsen

Publikováno v: The Journal of chemical physics. 151(17)

A necessary first step in the development of technologies such as artificial photosynthesis is understanding the photoexcitation process within the basic building blocks of naturally occurring light harvesting complexes (LHCs). The most important of

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2642ec6ea5780c08bafdfef18429f54f
https://pubmed.ncbi.nlm.nih.gov/31703510

libvdwxc: A library for exchange-correlation functionals in the vdW-DF family

Autor: Ask Hjorth Larsen, Yann Pouillon, Mikael Kuisma, Per Hyldgaard, Paul Erhart, Joakim Löfgren

Publikováno v: Modelling and Simulation in Materials Science and Engineering

We present libvdwxc, a general library for evaluating the energy and potential for the family of vdW-DF exchange--correlation functionals. libvdwxc provides an efficient implementation of the vdW-DF method and can be interfaced with various general-p

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::19d110894087722a28ec7218b965554e

Climbing the Activity Volcano: Core-Shell Ru@Pt Electrocatalysts for Oxygen Reduction

Autor: Jens K. Nørskov, Ariel Jackson, Thomas F. Jaramillo, Ask Hjorth Larsen, Arnold J. Forman, Venkatasubramanian Viswanathan

Publikováno v: ChemElectroChem. 1:67-71

We outline a systematic approach to develop active catalyst materials for an electrochemical reaction. The strategy allows one to tune binding energies of oxygen reaction intermediates on a catalyst surface by taking advantage of two effects: weakeni

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::8ce87d47deb38b424be126e6a399a5c8
https://doi.org/10.1002/celc.201300117