نتائج البحث - "Köster, Andreas M."

المصدر: Teale , A M , Helgaker , T , Savin , A , Adamo , C , Aradi , B , Arbuznikov , A V , Ayers , P W , Baerends , E J , Barone , V , Calaminici , P , Cancès , E , Carter , E A , Chattaraj , P K , Chermette , H , Ciofini , I , Crawford , T D , De Proft , F , Dobson , J F , Draxl , C , Frauenheim , T , Fromager , E , Fuentealba , P , Gagliardi , ....

الاتاحة: https://research.vu.nl/en/publications/ac542550-18a0-447c-b01b-e723077bdc29
https://doi.org/10.1039/d2cp02827a
https://hdl.handle.net/1871.1/ac542550-18a0-447c-b01b-e723077bdc29
http://www.scopus.com/inward/record.url?scp=85141988381&partnerID=8YFLogxK
http://www.scopus.com/inward/citedby.url?scp=85141988381&partnerID=8YFLogxK

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6

Academic Journal

1 H NMR global diatropicity in copper hydride complexes

المؤلفون: López-Estrada, Omar, Torres-Moreno, Jorge L., Zuniga-Gutierrez, Bernardo, Calaminici, Patrizia, Malola, Sami, Köster, Andreas M., Häkkinen, Hannu

المساهمون: Secretaría de Energía de México, Consejo Nacional de Ciencia y Tecnología, Academy of Finland

المصدر: Nanoscale ; volume 14, issue 35, page 12668-12676 ; ISSN 2040-3364 2040-3372

الاتاحة: http://dx.doi.org/10.1039/d2nr02415b
http://pubs.rsc.org/en/content/articlepdf/2022/NR/D2NR02415B

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7

Academic Journal

1H NMR global diatropicity in copper hydride complexes

المؤلفون: López-Estrada, Omar, Torres-Moreno, Jorge L., Zuniga-Gutierrez, Bernardo, Calaminici, Patrizia, Malola, Sami, Köster, Andreas M., Häkkinen, Hannu

مصطلحات موضوعية: NMR-spektroskopia, magneettikentät, vety, hydridit, elektronit, nanohiukkaset, kupari, nanorakenteet

وصف الملف: application/pdf; 12668-12676; fulltext

Relation: Nanoscale; 35; 14; 319208; 294217; 315549; 317739; Research Council of Finland; Suomen Akatemia; CONVID_151614339

الاتاحة: http://urn.fi/URN:NBN:fi:jyu-202208164133

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8

Academic Journal

Efficient implementation of time-dependent auxiliary density functional theory.

المؤلفون: Hernández-Segura, Luis I.¹ (AUTHOR), Köster, Andreas M.¹ (AUTHOR) akoster@cinvestav.mx

المصدر: Journal of Chemical Physics. 1/14/2023, Vol. 158 Issue 2, p1-16. 16p.

مصطلحات موضوعية: *TIME-dependent density functional theory, *MOLECULAR dynamics, *ASYMPTOTIC expansions, *PERTURBATION theory, *ANTHRACENE

9

Book

QM/MM with Auxiliary DFT

المؤلفون: Samaniego-Rojas, Juan, D, Hernández-Segura, Luis-Ignacio, López-Sosa, Luis, Delgado-Venegas, Rogelio, I, Gomez, Badhin, Lambry, Jean-Christophe, de la Lande, Aurelien, Mineva, Tzonka, Alejandre, José, Zúñiga-Gutiérrez, Bernardo, A, Flores-Moreno, Roberto, Calaminici, Patrizia, Geudtner, Gerald, Köster, Andreas, M

المساهمون: Centro de Investigacion y de Estudios Avanzados del Instituto Politécnico Nacional (CINVESTAV), University of Calgary, Universidad Católica de Santa María, Laboratoire d'Optique et Biosciences (LOB), École polytechnique (X), Institut Polytechnique de Paris (IP Paris)-Institut Polytechnique de Paris (IP Paris)-Institut National de la Santé et de la Recherche Médicale (INSERM)-Centre National de la Recherche Scientifique (CNRS), Institut de Chimie Physique (ICP), Institut de Chimie - CNRS Chimie (INC-CNRS)-Université Paris-Saclay-Centre National de la Recherche Scientifique (CNRS), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Departamento di Quimica, Universidad Autonoma Metropolitana - Iztapalapa, Universidad de Guadalajara, Dennis R. Salahub, Dongqing Wei

المصدر: Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments ; https://hal.science/hal-03452193 ; Dennis R. Salahub; Dongqing Wei. Multiscale Dynamics Simulations: Nano and Nano-bio Systems in Complex Environments, 22, RSC, pp.1 - 54, 2021, Theoretical and Computational Chemistry Series, 978-1-83916-467-5. ⟨10.1039/9781839164668-00001⟩

مصطلحات موضوعية: QM/MM, deMon2k, ADFT, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

Relation: hal-03452193; https://hal.science/hal-03452193; https://hal.science/hal-03452193v1/document; https://hal.science/hal-03452193v1/file/QMMM-RCS-chapter-submitted.pdf

الاتاحة: https://hal.science/hal-03452193
https://hal.science/hal-03452193v1/document
https://hal.science/hal-03452193v1/file/QMMM-RCS-chapter-submitted.pdf
https://doi.org/10.1039/9781839164668-00001

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10

Academic Journal

Active‐learning for global optimization of Ni‐Ceria nanoparticles: The case of Ce4−xNixO8−x (x = 1, 2, 3).

المؤلفون: Barrios Herrera, Lizandra, Lourenço, Maicon Pierre, Hostaš, Jiří, Calaminici, Patrizia, Köster, Andreas M., Tchagang, Alain, Salahub, Dennis R.

المصدر: Journal of Computational Chemistry; Jul2024, Vol. 45 Issue 19, p1643-1656, 14p

مصطلحات موضوعية: CERIUM oxides, GLOBAL optimization, WATER gas shift reactions, NANOPARTICLES, DENSITY functional theory, ELECTRONIC systems

11

Academic Journal

Pd 8 Cluster: Too Small to Melt? A BOMD Study

المؤلفون: Luna-Valenzuela, Analila, Pedroza-Montero, Jesús N., Köster, Andreas M., Calaminici, Patrizia, Gálvez-González, Luis E., Posada-Amarillas, Alvaro

المساهمون: Consejo Nacional de Ciencia y Tecnolog?a, ECOS project

المصدر: The Journal of Physical Chemistry A ; volume 128, issue 3, page 572-580 ; ISSN 1089-5639 1520-5215

الاتاحة: http://dx.doi.org/10.1021/acs.jpca.3c06173
https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.3c06173

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12

Academic Journal

Pd8 Cluster: Too Small to Melt? A BOMD Study.

المؤلفون: Luna-Valenzuela, Analila, Pedroza-Montero, Jesús N., Köster, Andreas M., Calaminici, Patrizia, Gálvez-González, Luis E., Posada-Amarillas, Alvaro

المصدر: Journal of Physical Chemistry A; 1/25/2024, Vol. 128 Issue 3, p572-580, 9p

13

Academic Journal

Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review

المؤلفون: de la Lande, Aurélien, Alvarez-Ibarra, Aurelio, Hasnaoui, Karim, Cailliez, Fabien, Wu, Xiaojing, Mineva, Tzonka, Cuny, Jérôme, Calaminici, Patrizia, López-Sosa, Luis, Geudtner, Gerald, Navizet, Isabelle, Garcia-Iriepa, Cristina, Salahub, Dennis R., Köster, Andreas M

المساهمون: Laboratoire de Chimie Physique D'Orsay (LCPO), Université Paris-Sud - Paris 11 (UP11)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), Institut de biologie physico-chimique (IBPC (FR_550)), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS), Laboratoire de biochimie théorique Paris (LBT (UPR_9080)), Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Sorbonne Université (SU)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), Institut Charles Gerhardt Montpellier - Institut de Chimie Moléculaire et des Matériaux de Montpellier (ICGM), Ecole Nationale Supérieure de Chimie de Montpellier (ENSCM)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Université de Montpellier (UM)-Centre National de la Recherche Scientifique (CNRS), Modélisation, Agrégats, Dynamique (LCPQ) (MAD), Laboratoire de Chimie et Physique Quantiques (LCPQ), Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Université Toulouse III - Paul Sabatier (UT3), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Institut de Recherche sur les Systèmes Atomiques et Moléculaires Complexes (IRSAMC), Université de Toulouse (UT)-Université de Toulouse (UT)-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie - CNRS Chimie (INC-CNRS), Centro de Investigacion y de Estudios Avanzados del Instituto Politécnico Nacional (CINVESTAV), Departamento de Quimica - Cinvestav, Laboratoire de Modélisation et Simulation Multi Echelle (MSME), Université Paris-Est Marne-la-Vallée (UPEM)-Université Paris-Est Créteil Val-de-Marne - Paris 12 (UPEC UP12)-Centre National de la Recherche Scientifique (CNRS), Department of Chemistry, Centre for Molecular Simulation, University of Calgary, Henan University of Science and Technology, ANR-16-CE29-0013,BIOLUM,Origine moléculaire et modulation de la couleur de bioluminescence chez la luciole(2016)

المصدر: ISSN: 1420-3049 ; Molecules ; https://hal.science/hal-02129887 ; Molecules, 2019, 24 (9), pp.1653. ⟨10.3390/molecules24091653⟩.

مصطلحات موضوعية: QM/MM simulations, DFT, electron and nuclear dynamics, [CHIM.THEO]Chemical Sciences/Theoretical and/or physical chemistry

الاتاحة: https://hal.science/hal-02129887
https://hal.science/hal-02129887v1/document
https://hal.science/hal-02129887v1/file/molecules-24-01653-v4.pdf
https://doi.org/10.3390/molecules24091653

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