Výsledky vyhledávání - "Marcos Casanova-Páez"

Symmetry and thermodynamics of tellurium vacancies in cadmium telluride

Autor: Mauricio A. Flores, Eduardo Menéndez-Proupin, Ana L. Montero-Alejo, Marcos Casanova-Páez, Walter Orellana

Publikováno v: Physica B: Condensed Matter. 568:81-87

The equilibrium geometries and thermodynamic properties of anion vacancies in cadmium telluride, as predicted by density functional theory, are revisited using semilocal and hybrid density functionals. We find that stable configurations in different

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::dae1679b7f787351084356c312e8538d
https://doi.org/10.1016/j.physb.2019.01.013

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ωB2PLYP and ωB2GPPLYP: The First Two Double-Hybrid Density Functionals with Long-Range Correction Optimized for Excitation Energies

Autor: Lars Goerigk, Marcos Casanova-Páez, Michael B. Dardis

Publikováno v: Journal of Chemical Theory and Computation. 15:4735-4744

Double-hybrid density functionals are currently the most accurate density functionals for ground-state properties and electronic excitations. Nevertheless, the lack of a long-range correction scheme makes them unreliable when it comes to long-range e

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::391c8cf2cbc953b5c436d5948097c4ec
https://doi.org/10.1021/acs.jctc.9b00013

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Analysis of Recent BLYP- and PBE-Based Range-Separated Double-Hybrid Density Functional Approximations for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions

Autor: Marcos Casanova-Páez, Asim Najibi, Lars Goerigk

Publikováno v: The journal of physical chemistry. A. 125(18)

We investigate the effects of range separation of the exchange energy on electronic ground-state properties for recently published double-hybrid density functionals (DHDFs) with the extensive GMTKN55 database for general main-group thermochemistry, k

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f220803689adaaa7268b89e865d638dd
https://pubmed.ncbi.nlm.nih.gov/33938224

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Global double hybrids do not work for charge transfer: A comment on 'Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states'

Autor: Marcos Casanova-Páez, Lars Goerigk

Publikováno v: Journal of computational chemistryREFERENCES. 42(8)

We comment on the results published by Ottochian et al. in J. Comput Chem. 2020, 41, 1242. Therein, the authors claim that the second-order, perturbative correlation correction applied to the time-dependent version of the PBE-QIDH global double-hybri

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae2208bacad6a31eab8d4f0897605c79
https://pubmed.ncbi.nlm.nih.gov/32073175

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Assessing the Tamm-Dancoff Approximation, singlet-singlet, and singlet-triplet excitations with the latest long-range corrected double-hybrid density functionals

Autor: Lars Goerigk, Marcos Casanova-Páez

We continue our work on the long-range corrected double-hybrid density functionals (LC-DHDFs) {\omega}B2PLYP and {\omega}B2GP-PLYP that we developed in the context of time-dependent (TD) Density Functional Theory (DFT) to enable the robust descriptio

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c80fdf06e6a6b0072ace9a2e548d7582

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The Trip to the Density Functional Theory Zoo Continues: Making a Case for Time-Dependent Double Hybrids for Excited-State Problems

Autor: Lars Goerigk, Marcos Casanova-Páez

Publikováno v: Australian Journal of Chemistry. 74:3

This account is written for general users of time-dependent density functional theory (TD-DFT) methods as well as chemists who are unfamiliar with the field. It includes a brief overview of conventional TD-DFT approaches and recommendations for appli

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::acc6118b32a2c47d1a3d7c5ebb56d62d
https://doi.org/10.1071/ch20093

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Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?

Autor: Nisha Mehta, Lars Goerigk, Marcos Casanova-Páez

Publikováno v: Physical chemistry chemical physics : PCCP. 20(36)

The development of non-empirical double-hybrid density functionals (DHDFs) is a very active research area with the number of approaches in this field having increased rapidly. At the same time, there is a lack of published work that provides a fair a

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fabd2fc09f67d259a48055d27331c7ff
https://pubmed.ncbi.nlm.nih.gov/30062343

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First principle study of V-implantation in highly-doped silicon materials

Autor: Eduardo Menéndez-Proupin, Perla Wahnón, Gregorio García, Pablo Palacios, Marcos Casanova-Páez

Publikováno v: Computational Materials Science, ISSN 0927-0256, 2017-05, Vol. 136
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Density Functional Theory (DFT) has been used to study structural and electronic properties of new compounds based on V-implanted Si and their potential as infrared photodetectors. Effects derived from the implantation of V on bulk-Si are calculated

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0e24da51a7132b7b83dcb73053b937eb
https://oa.upm.es/50177/

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