Zobrazeno 1 - 10
of 86
pro vyhledávání: '"Gerald Geudtner"'
Publikováno v:
Molecules, Vol 28, Iss 13, p 5072 (2023)
In this work, recent research progresses in the formation of Pt3Cu nanoparticles onto the surface of graphene are described, and the obtained results are contrasted with previously published theoretical studies. To form these nanoparticles, tetrabuty
Externí odkaz:
https://doaj.org/article/29a6249a50694a83ac651a1c5dbd36ef
Publikováno v:
Molecules; Volume 28; Issue 13; Pages: 5072
In this work, recent research progresses in the formation of Pt3Cu nanoparticles onto the surface of graphene are described, and the obtained results are contrasted with previously published theoretical studies. To form these nanoparticles, tetrabuty
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=multidiscipl::6393284efefb6056112b54954abb8d4b
Autor:
Aurélien de la Lande, Aurelio Alvarez-Ibarra, Karim Hasnaoui, Fabien Cailliez, Xiaojing Wu, Tzonka Mineva, Jérôme Cuny, Patrizia Calaminici, Luis López-Sosa, Gerald Geudtner, Isabelle Navizet, Cristina Garcia Iriepa, Dennis R. Salahub, Andreas M. Köster
Publikováno v:
Molecules, Vol 24, Iss 9, p 1653 (2019)
deMon2k is a readily available program specialized in Density Functional Theory (DFT) simulations within the framework of Auxiliary DFT. This article is intended as a tutorial-review of the capabilities of the program for molecular simulations involv
Externí odkaz:
https://doaj.org/article/19533e8d49134635b184ea2901a19bf2
Autor:
José Luis Morales, Gerald Geudtner, Jesús Naín Pedroza-Montero, Andreas M. Köster, Aurelio Alvarez-Ibarra, Patrizia Calaminici
Publikováno v:
Journal of Chemical Theory and Computation. 16:2965-2974
In this work, we present the implementation of a variational density fitting methodology that uses iterative linear algebra for solving the associated system of linear equations. It is well known that most difficulties with this system arise from the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::554ea6c4818b6b4881d70a8794d49d05
https://doi.org/10.1021/acs.jctc.9b01212
https://doi.org/10.1021/acs.jctc.9b01212
Publikováno v:
Theoretical Chemistry Accounts. 140
The parallel-tempering molecular dynamics (PTMD) method is a key computational tool to explore complex potential energy surfaces. As a result of its computational cost, it has mainly been coupled to force-field approaches despite the interest it coul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::23d450e6e9ed872734fb0e496daa6ea9
https://doi.org/10.1007/s00214-021-02765-6
https://doi.org/10.1007/s00214-021-02765-6
Autor:
Gerald Geudtner
Publikováno v:
Theoretical Chemistry Accounts. 140
Parallelization of the source code of a program is nowadays an essential tool in order to improve the calculation speed, whereby different problems need different strategies. This article will describe how the different main parts of the program deMo
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dc947a2992864ad21f393509292c9a35
https://doi.org/10.1007/s00214-021-02786-1
https://doi.org/10.1007/s00214-021-02786-1
Autor:
Andreas M. Köster, Bernardo Zuniga-Gutierrez, Tzonka Mineva, Gerald Geudtner, Luis-Ignacio Hernández-Segura, Luis López-Sosa, Juan D. Samaniego-Rojas, Roberto Flores-Moreno, José Alejandre, Badhin Gomez, Rogelio Isaac Delgado-Venegas, Jean-Christophe Lambry, Aurélien de la Lande, Patrizia Calaminici
This chapter describes the theoretical background of the quantum mechanical/molecular mechanical (QM/MM) implementation in deMon2k within the framework of auxiliary density functional theory (ADFT). It aims to give the reader an overview of the curre
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::46beff662e06a79662e623eba7dbeb42
https://doi.org/10.1039/9781839164668-00001
https://doi.org/10.1039/9781839164668-00001
Autor:
Patrizia Calaminici, Daniel Mejía-Rodríguez, Andreas M. Köster, Francisco A. Delesma, Gerald Geudtner
Publikováno v:
Journal of Chemical Theory and Computation. 14:5608-5616
This work presents a variationally fitted long-range exact exchange algorithm that can be used for the computation of range-separated hybrid density functionals in the linear combination of Gaussian type orbital (LCGTO) approximation. The obtained LC
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::e231cd916ec83edfb52923f6dbcfcda3
https://doi.org/10.1021/acs.jctc.8b00436
https://doi.org/10.1021/acs.jctc.8b00436
Autor:
Dennis R. Salahub, Patrizia Calaminici, Luis López-Sosa, Tzonka Mineva, Gerald Geudtner, Aurelio Alvarez-Ibarra, Karim Hasnaoui, Aurélien de la Lande, Jérôme Cuny, Fabien Cailliez, Andreas M. Köster, Cristina Garcia Iriepa, Isabelle Navizet, Xiaojing Wu
Publikováno v:
Molecules
Molecules, MDPI, 2019, 24 (9), pp.1653. ⟨10.3390/molecules24091653⟩
Molecules, Vol 24, Iss 9, p 1653 (2019)
Volume 24
Issue 9
Molecules, MDPI, 2019, 24 (9), pp.1653. ⟨10.3390/molecules24091653⟩
Molecules, Vol 24, Iss 9, p 1653 (2019)
Volume 24
Issue 9
deMon2k is a readily available program specialized in Density Functional Theory (DFT) simulations within the framework of Auxiliary DFT. This article is intended as a tutorial-review of the capabilities of the program for molecular simulations involv
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4f08c436e87ab4a54f599c622de73d57
https://hal.archives-ouvertes.fr/hal-02129887
https://hal.archives-ouvertes.fr/hal-02129887
Publikováno v:
Zeitschrift für Physikalische Chemie. 230:991-1003
Ground state and low lying isomer structures of (Bi2O3) n clusters with n = 6 − 9 were determined by first-principle calculations. These calculations were performed with the LCGTO-ADFT method as implemented in the deMon2k program. Initial structure
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::38a84f42fb05d16655effda4c1155802
https://doi.org/10.1515/zpch-2015-0707
https://doi.org/10.1515/zpch-2015-0707