Výsledky vyhledávání - "Danil S. Kaliakin"

The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

Autor: Giovanni Li Manni, Ignacio Fernández Galván, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-González, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdán, Liviu F. Chibotaru, Nicolas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuéllar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickaël G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferré, Michael Filatov(Gulak), Laura Gagliardi, Marco Garavelli, Leticia González, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krośnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo López Ríos, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Mörchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuán, Thies Romig, Arta Anushirwan Safari, Aitor Sánchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Martí, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sørensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voss, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh

In this article the recent developments of the open-source OpenMolcas chemistry software environment, since spring 2020, are described, with the main focus on novel functionalities that are accessible in the stable branch of the package and/or via in

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::018d53b764702e723b0d0e18b3bf0053
https://doi.org/10.26434/chemrxiv-2023-b7f0j-v2

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Benchmarking of Density Functionals for Z-Azoarene Half-Lives via Automated Transition State Search

Autor: Daniel Adrion, Patrick Neal, Danil S. Kaliakin, Steven A. Lopez

Publikováno v: The Journal of Physical Chemistry A. 125:6474-6485

Molecular photoswitches use light to interconvert from a thermodynamically stable isomer into a meta-stable isomer. Chemists and materials scientists have applied photoswitches in photopharmacology, catalysis, and molecular solar thermal (MOST) mater

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6d456e6925f41f01190352047f16bed7
https://doi.org/10.1021/acs.jpca.1c01695

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The solution structures and relative stability constants of lanthanide-EDTA complexes predicted from computation

Autor: Ravi D. O’Brien, Thomas J. Summers, Danil S. Kaliakin, David C. Cantu

Publikováno v: Physical chemistry chemical physics : PCCP. 24(17)

Ligand selectivity to specific lanthanide (Ln) ions is key to the separation of rare earth elements from each other. Ligand selectivity can be quantified with relative stability constants (measured experimentally) or relative binding energies (calcul

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c144eab4de15a9f9130df651e23922ae
https://pubmed.ncbi.nlm.nih.gov/35437564

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Spin controlled surface chemistry: alkyl desorption from Si(100)-2×1 by nonadiabatic hydrogen elimination

Autor: Sean M. Casey, Andrew J Pohlman, Danil S. Kaliakin, Sergey A. Varganov

Publikováno v: Physical Chemistry Chemical Physics. 22:16641-16647

An understanding of the role that spin states play in semiconductor surface chemical reactions is currently limited. Herein, we provide evidence of a nonadiabatic reaction involving a localized singlet to triplet thermal excitation of the Si(100) sur

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5f63f4b8271343bdb45be67ae6d05b3b
https://doi.org/10.1039/d0cp01913e

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Benchmarking of Density Functionals for

Autor: Daniel M, Adrion, Danil S, Kaliakin, Patrick, Neal, Steven A, Lopez

Publikováno v: The journal of physical chemistry. A. 125(29)

Molecular photoswitches use light to interconvert from a thermodynamically stable isomer into a metastable isomer. Photoswitches have been used in photopharmacology, catalysis, and molecular solar thermal (MOST) materials because of their spatiotempo

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=pmid________::8f6feaec4c8a0c2d224091cc0710e83b
https://pubmed.ncbi.nlm.nih.gov/34260236

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Solution structure of a europium-nicotianamine complex supports that phytosiderophores bind lanthanides

Autor: Jorge H. S. K. Monteiro, Danil S. Kaliakin, Josiane A. Sobrinho, Ana de Bettencourt-Dias, David C. Cantu

Publikováno v: Physical chemistry chemical physics : PCCP. 23(7)

We report the solution structure of a europium-nicotianamine complex predicted from ab initio molecular dynamics simulations with density functional theory. Emission and excitation spectroscopy show that the Eu3+ coordination environment changes in t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::eea1a8a610b469274db969af70d237c6
https://pubmed.ncbi.nlm.nih.gov/33587078

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FMOxFMO: Elucidating Excitonic Interactions in the Fenna-Matthews-Olson Complex with the Fragment Molecular Orbital Method

Autor: Danil S. Kaliakin, Lyudmila V. Slipchenko, Dmitri G. Fedorov, Qifeng Chen, Yongbin Kim, Hiroya Nakata

Publikováno v: Journal of chemical theory and computation. 16(2)

In order to study Förster resonance energy transfer (FRET), the fragment molecular orbital (FMO) method is extended to compute electronic couplings between local excitations via the excited state transition density model, enabling efficient calculat

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a4f5622915a7f720ae94196d34d793e5
https://pubmed.ncbi.nlm.nih.gov/31841349

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Locating Minimum Energy Crossings of Different Spin States Using the Fragment Molecular Orbital Method

Autor: Sergey A. Varganov, Yuri Alexeev, Dmitri G. Fedorov, Danil S. Kaliakin

Publikováno v: Journal of chemical theory and computation. 15(11)

Spin-dependent processes involving nonadiabatic transitions between electronic states with different spin multiplicities play important roles in the chemistry of complex systems. The rates of these processes can be predicted based on the molecular pr

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d627b94b95d741ca71d434f3c7039601
https://pubmed.ncbi.nlm.nih.gov/31518121

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Nonadiabatic transition state theory: Application to intersystem crossings in the active sites of metal-sulfur proteins

Autor: Alexander A. Kuzubov, Aleksandr O. Lykhin, Danil S. Kaliakin, Gwen E. dePolo, Sergey A. Varganov

Publikováno v: International Journal of Quantum Chemistry. 116:750-761

Nonadiabatic transition state theory (NA-TST) is a powerful tool to investigate the nonradiative transitions between electronic states with different spin multiplicities. The statistical nature of NA-TST provides an elegant and computationally inexpe

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::d43426a6296ccf530eaf9d84f340ffc7
https://doi.org/10.1002/qua.25124

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