المؤلفون: Francesca Fasulo, Abhishek Mitra, Ana B. Muñoz-García, Michele Pavone, Laura Gagliardi

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Physiology, Sociology, Computational Biology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, state perturbation theory, splitting photoelectrochemical cells, molecular oxygen detachment, hybrid density functionals, effective embedding approaches, dissecting complex reactions, besides shedding light, adjacent electrophilic ir, experimental operating conditions, oxygen evolution reaction, 2 , ir surface atom, aforementioned energy barrier, surface ir, experimental indications, energy barrier, significant additional, periodic dft, oxo species, multireference methods

Relation: https://figshare.com/articles/journal_contribution/Unveiling_the_Role_of_Surface_Ir-Oxo_Species_in_O_sub_2_sub_Evolution_at_IrO_sub_2_sub_Electrocatalysts_via_Embedded_Cluster_Multireference_Calculations/25408581

الاتاحة: https://doi.org/10.1021/acs.jpcc.4c01045.s001

المؤلفون: Lindič, Tilen, Paulus, Beate

مصطلحات موضوعية: periodic DFT, dsorption study, Simons process, fluorination of methane, ddc:540

وصف الملف: 14 Seiten; application/pdf

Relation: https://refubium.fu-berlin.de/handle/fub188/43670; http://dx.doi.org/10.17169/refubium-43385

الاتاحة: https://refubium.fu-berlin.de/handle/fub188/43670
https://doi.org/10.17169/refubium-43385
https://doi.org/10.3390/ma17092062

المؤلفون: Tilen Lindič, Beate Paulus

المصدر: Materials, Vol 17, Iss 9, p 2062 (2024)

مصطلحات موضوعية: periodic DFT, adsorption study, Simons process, fluorination of methane, Technology, Electrical engineering. Electronics. Nuclear engineering, TK1-9971, Engineering (General). Civil engineering (General), TA1-2040, Microscopy, QH201-278.5, Descriptive and experimental mechanics, QC120-168.85

Relation: https://www.mdpi.com/1996-1944/17/9/2062; https://doaj.org/toc/1996-1944; https://doaj.org/article/e9801702affb4cdda9aca6b451d4e509

الاتاحة: https://doi.org/10.3390/ma17092062
https://doaj.org/article/e9801702affb4cdda9aca6b451d4e509

المؤلفون: Himani Joshi, Nilima Sinha, Kahkasha Parveen, Srimanta Pakhira

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Evolutionary Biology, Developmental Biology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, stable alternative catalysts, investigations open opportunities, density functional theory, lower activation energy, active metal site, hydrogen evolution reaction, electrochemical reaction mechanism, electrocatalytic functional component, dft study developing, 2 , renewable energy applications, evolution reaction, l functional, study shows, periodic dft, metal atoms, energy technology, energy barrier, electrochemical reactions, electrocatalytic activity, water splitting

Relation: https://figshare.com/articles/journal_contribution/Unveiling_the_Electrocatalytic_Activity_of_Cobaloxime_Metallolinker_in_the_UU-100_Co_Metal_Organic_Framework_toward_the_H_sub_2_sub_Evolution_Reaction_A_DFT_Study/24723763

الاتاحة: https://doi.org/10.1021/acs.energyfuels.3c03013.s001
https://figshare.com/articles/journal_contribution/Unveiling_the_Electrocatalytic_Activity_of_Cobaloxime_Metallolinker_in_the_UU-100_Co_Metal_Organic_Framework_toward_the_H_sub_2_sub_Evolution_Reaction_A_DFT_Study/24723763

المؤلفون: Alex N. Manin, Alexander P. Voronin, Denis E. Boycov, Ksenia V. Drozd, Andrei V. Churakov, German L. Perlovich

المصدر: Crystals; Volume 13; Issue 7; Pages: 1022

مصطلحات موضوعية: nitrofurantoin, pyridine, hydrogen bond propensity, molecular complementarity, screening, crystal structure, polymorphism, periodic DFT computations

وصف الملف: application/pdf

Relation: Industrial Crystallization; https://dx.doi.org/10.3390/cryst13071022

الاتاحة: https://doi.org/10.3390/cryst13071022

المؤلفون: Alexander P. Voronin, Artem O. Surov, Andrei V. Churakov, Mikhail V. Vener

المصدر: Pharmaceutics; Volume 15; Issue 3; Pages: 878

مصطلحات موضوعية: riluzole, hydroxyl-derivatives of salicylic acid, periodic DFT calculations, enthalpy of intermolecular H-bonds, 1D and 2D hydrogen bond networks, the effect of positional isomerism on the supramolecular organization

وصف الملف: application/pdf

Relation: Nanomedicine and Nanotechnology; https://dx.doi.org/10.3390/pharmaceutics15030878

الاتاحة: https://doi.org/10.3390/pharmaceutics15030878

المؤلفون: Vladislav Komarov, Ruslan Galiev, Sofya Artemkina

المصدر: Symmetry; Volume 15; Issue 2; Pages: 508

مصطلحات موضوعية: Vanadium, Chalcohalide, X-ray single crystal diffraction, Polynuclear complex, Periodic DFT structure refinement, Crystal structure connectivity, Symmetry false estimation, SC XRD faults

وصف الملف: application/pdf

Relation: Engineering Science and Symmetry/Asymmetry; https://dx.doi.org/10.3390/sym15020508

الاتاحة: https://doi.org/10.3390/sym15020508

المؤلفون: Sagstuen, Einar, Kugler, Veronika Mozhdeh, Hole, Eli Olaug, Lund, Anders

المصدر: Radiation Physics and Chemistry. 196

مصطلحات موضوعية: Electron paramagnetic resonance, Electron magnetic resonance, Ammonium tartrate, Radiation induced radicals, Ionizing radiation, EPR dosimetry, Periodic DFT

وصف الملف: electronic

URL الوصول: https://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-185241
https://liu.diva-portal.org/smash/get/diva2:1660132/FULLTEXT01.pdf

المؤلفون: Oyegoke, Toyese, Jibril, Baba El-Yakubu, Michel, Carine

المساهمون: École normale supérieure de Lyon (ENS de Lyon), Université de Lyon, Ahmadu Bello University, Laboratoire de Chimie - UMR5182 (LC), Université de Lyon-Université de Lyon-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS), CECAM

المصدر: Interdisciplinary Workshop on the Theoretical Study of Periodic Systems ; https://hal.science/hal-04839955 ; Interdisciplinary Workshop on the Theoretical Study of Periodic Systems, CECAM, Jun 2022, LYON (ENS), France

مصطلحات موضوعية: Periodic System, Periodic DFT Calculation, Catalysis, Oxidation, Biomass, HMF, FDCA, [CHIM]Chemical Sciences, [SDE]Environmental Sciences, [SPI]Engineering Sciences [physics]

جغرافية الموضوع: LYON (ENS), France

الاتاحة: https://hal.science/hal-04839955
https://hal.science/hal-04839955v1/document
https://hal.science/hal-04839955v1/file/Toyese_OYEGOKE_abstract_CECAM_2022.pdf

المؤلفون: Roman Gajda (1693753), Daniel Mariusz Tchoń (14308901), Anna Makal (1293207)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Molecular Biology, Pharmacology, Biotechnology, Virology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, periodic dft calculations, highly luminescent pyrenyl, highly luminescent pyrene, pppca , several intermolecular interactions, aldehyde (< b, intermolecular interactions, luminescent properties, significant based, present case, mechanical properties, hydrogen bonds, hereby analyzed, 6 gpa

Relation: https://figshare.com/articles/journal_contribution/Hierarchy_of_Intermolecular_Interactions_in_Highly_Luminescent_Pyrenyl-Pyrazole-Aldehyde/21789587

الاتاحة: https://doi.org/10.1021/acs.cgd.2c01106.s001

المؤلفون: Mariela M. Nolasco, Mariana Matos Coimbra, Stewart F. Parker, Pedro D. Vaz, Paulo J. A. Ribeiro-Claro

المصدر: Molecules ; Volume 27 ; Issue 21 ; Pages: 7661

مصطلحات موضوعية: chloroform, carbon tetrachloride, periodic-DFT, lattice modes, Fermi resonance

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Molecular Structure; https://dx.doi.org/10.3390/molecules27217661

الاتاحة: https://doi.org/10.3390/molecules27217661

المؤلفون: Tilen Lindič, Anthony Schulz, Beate Paulus

المصدر: Crystals; Volume 12; Issue 11; Pages: 1640

مصطلحات موضوعية: NiF 4, periodic DFT, investigating unknown crystal structure

وصف الملف: application/pdf

Relation: Inorganic Crystalline Materials; https://dx.doi.org/10.3390/cryst12111640

الاتاحة: https://doi.org/10.3390/cryst12111640

المؤلفون: Alexander D. Volodin, Alexander F. Smol’yakov, Alexander A. Korlyukov

المصدر: International Journal of Molecular Sciences; Volume 23; Issue 16; Pages: 9073

مصطلحات موضوعية: in situ cryo-crystallization, X-ray structure determination, periodic DFT calculations, quantum chemical calculations, Born–Oppenheimer molecular dynamics, metadynamics, phase transition path, free energy of phase transition

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Physical Chemistry and Chemical Physics; https://dx.doi.org/10.3390/ijms23169073

الاتاحة: https://doi.org/10.3390/ijms23169073

المؤلفون: Alexander G. Medvedev, Andrei V. Churakov, Mger A. Navasardyan, Petr V. Prikhodchenko, Ovadia Lev, Mikhail V. Vener

المصدر: Molecules; Volume 27; Issue 13; Pages: 4082

مصطلحات موضوعية: peroxosolvates, macrocyclic ether, amino acid, periodic DFT computations, bifurcated H-bonds, multicomponent crystals, B3LYP vs. PBE-D3

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Computational and Theoretical Chemistry; https://dx.doi.org/10.3390/molecules27134082

الاتاحة: https://doi.org/10.3390/molecules27134082

المؤلفون: Mikhail V. Vener, Andrei V. Churakov, Alexander P. Voronin, Olga D. Parashchuk, Sergei V. Artobolevskii, Oleg A. Alatortsev, Denis E. Makhrov, Alexander G. Medvedev, Aleksander Filarowski

المصدر: Molecules; Volume 27; Issue 3; Pages: 717

مصطلحات موضوعية: crystal packing, periodic DFT computations, bifurcate hydrogen bonds, low-frequency Raman spectroscopy, hydrogen bond enthalpy

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Computational and Theoretical Chemistry; https://dx.doi.org/10.3390/molecules27030717

الاتاحة: https://doi.org/10.3390/molecules27030717

المؤلفون: Hristo Rasheev, Agnieszka Seremak, Radostina Stoyanova, Alia Tadjer

المصدر: Molecules; Volume 27; Issue 3; Pages: 586

مصطلحات موضوعية: Ni(II) node, 2,5-dicyano- p -benzoquinone, rechargeable metal-ion batteries, lithium, sodium, magnesium, periodic DFT calculations, electrode potential

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Inorganic Chemistry; https://dx.doi.org/10.3390/molecules27030586

الاتاحة: https://doi.org/10.3390/molecules27030586

المؤلفون: Lindič, Tilen, Schulz, Anthony, Paulus, Beate

مصطلحات موضوعية: NiF4, periodic DFT, investigating unknown crystal structure, ddc:540

وصف الملف: 10 Seiten; application/pdf

Relation: https://refubium.fu-berlin.de/handle/fub188/37383; http://dx.doi.org/10.17169/refubium-37095

الاتاحة: https://refubium.fu-berlin.de/handle/fub188/37383
https://doi.org/10.17169/refubium-37095
https://doi.org/10.3390/cryst12111640

المؤلفون: Kumar, Anand, Ropital, François, de Bruin, Theodorus, Diawara, Boubakar

المساهمون: Institut de Recherche de Chimie Paris (IRCP), Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL (ENSCP), Université Paris Sciences et Lettres (PSL)-Université Paris Sciences et Lettres (PSL)-Institut de Chimie - CNRS Chimie (INC-CNRS)-Centre National de la Recherche Scientifique (CNRS)-Ministère de la Culture (MC), IFP Energies nouvelles (IFPEN)

المصدر: ISSN: 2352-4928 ; Materials Today Communications ; https://ifp.hal.science/hal-04504461 ; Materials Today Communications, 2024, 38, pp.108224. ⟨10.1016/j.mtcomm.2024.108224⟩.

مصطلحات موضوعية: Corrosion in CO2 Transportation, Periodic DFT, Hydroxylated Cr2O3 (0001), Formation of Cabonate and Bicarbonate, Reaction Path, [CHIM]Chemical Sciences, [SDE]Environmental Sciences

Relation: hal-04504461; https://ifp.hal.science/hal-04504461; https://ifp.hal.science/hal-04504461/document; https://ifp.hal.science/hal-04504461/file/Mechanistic%20Insight%20to%20C02%20Adsorption%20and%20Activation%20on%20Hydroxylated%20Chromia%20%280001%29%20Surface.pdf

الاتاحة: https://ifp.hal.science/hal-04504461
https://ifp.hal.science/hal-04504461/document
https://ifp.hal.science/hal-04504461/file/Mechanistic%20Insight%20to%20C02%20Adsorption%20and%20Activation%20on%20Hydroxylated%20Chromia%20%280001%29%20Surface.pdf
https://doi.org/10.1016/j.mtcomm.2024.108224

المؤلفون: Albert Rimola, Stefan T. Bromley

المصدر: Frontiers in Astronomy and Space Sciences, Vol 8 (2021)

مصطلحات موضوعية: interstellar medium, silicate grains, periodic DFT simulations, infrared spectra, nanocluster aggregation, Astronomy, QB1-991, Geophysics. Cosmic physics, QC801-809

وصف الملف: electronic resource

Relation: https://www.frontiersin.org/articles/10.3389/fspas.2021.659494/full; https://doaj.org/toc/2296-987X

URL الوصول: https://doaj.org/article/5cd2a8d0de7d4eb88d2399f37b2fd859

المؤلفون: Algarra, Andrés G., Burnage, Arron L., Iannuzzi, Marcella, Krämer, Tobias, Macgregor, Stuart A., Pirie, Rachael E.M., Tegner, Bengt, Weller, Andrew S.

المصدر: Algarra , A G , Burnage , A L , Iannuzzi , M , Krämer , T , Macgregor , S A , Pirie , R E M , Tegner , B & Weller , A S 2020 , Computational studies of the solid-state molecular organometallic (SMOM) chemistry of Rh σ-alkane complexes . in Structure and Bonding . Structure and Bonding , vol. 186 , Springer Science and Business Media , pp. 183-228 . https://doi.org/10.1007/430_2020_77

مصطلحات موضوعية: C-H activation, Catalysis, Periodic DFT, Rh, Single-crystal-to-single-crystal, SMOM, SMOM-Cat, Solid-state molecular organometallic chemistry, σ-Alkane complexes

الاتاحة: https://research-portal.st-andrews.ac.uk/en/publications/5b639f7f-0723-4638-a756-bd906833705f
https://doi.org/10.1007/430_2020_77
http://www.scopus.com/inward/record.url?scp=85101146441&partnerID=8YFLogxK