المؤلفون: Andrei V. Churakov, Alexander G. Medvedev, Nikita E. Frolov, Mikhail V. Vener

المصدر: Crystals, Vol 14, Iss 12, p 1050 (2024)

مصطلحات موضوعية: 2-cyanoguanidine, guanidinium cation, aminoguanidinium cation, N,N,N-trimethyl-glycine, periodic (solid-state) DFT computations, enthalpy of intermolecular hydrogen bonds, Crystallography, QD901-999

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2073-4352/14/12/1050; https://doaj.org/toc/2073-4352

URL الوصول: https://doaj.org/article/55e36d342a5b46da8733870eb3b95d27

المؤلفون: Adrian I. Doig, Jessica T. Stadel, Thomas G. Back

المصدر: Molecules, Vol 29, Iss 20, p 4915 (2024)

مصطلحات موضوعية: organoselenium chemistry, DFT computations, selenoxides, selenones, syn eliminations, heteroatom syn eliminations, Organic chemistry, QD241-441

وصف الملف: electronic resource

Relation: https://www.mdpi.com/1420-3049/29/20/4915; https://doaj.org/toc/1420-3049

URL الوصول: https://doaj.org/article/afaad98a666341cb9cc9efe78a2c9a6a

المؤلفون: Terrence Wenga, Willis Gwenzi, Imtiaz Ali Jamro, Wenchao Ma

المصدر: Heliyon, Vol 10, Iss 9, Pp e30177- (2024)

مصطلحات موضوعية: High-temperature corrosion, Thermodynamic equilibrium calculation, Corrosion-resistant alloy, DFT computations, Corrosion-resistant mechanism, Science (General), Q1-390, Social sciences (General), H1-99

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S240584402406208X; https://doaj.org/toc/2405-8440

URL الوصول: https://doaj.org/article/36cdf3aece66463186133181e334ce20

المؤلفون: Diego Inostroza, Luis Leyva-Parra, Osvaldo Yañez, Andrew L. Cooksy, Venkatesan S. Thimmakondu, William Tiznado

المصدر: Chemistry, Vol 5, Iss 3, Pp 1535-1545 (2023)

مصطلحات موضوعية: planar tetracoordinate carbon, silicon-carbon clusters, global minima, DFT computations, chemical bonding analysis, aromaticity, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2624-8549/5/3/105; https://doaj.org/toc/2624-8549

URL الوصول: https://doaj.org/article/8379e50b417d49b4921777a434e28b82

المؤلفون: Niklas F. Both, Jannik Thaens, Anke Spannenberg, Haijun Jiao, Kathrin Junge, Matthias Beller

مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Biotechnology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, various functional groups, optimal catalyst system, low catalyst loadings, >‑ heterocyclic carbene, sphere hydrogenation mechanism, nmr spectroscopic investigations, tertiary amines, n <, molybdenum complexes, ir spectroscopy, heteroaromatic substrates, esters catalyzed, dft computations, control experiments, complexes proved, catalytic hydrogenation, bis (<, bifunctional outer

Relation: https://figshare.com/articles/journal_contribution/Hydrogenation_of_Esters_Catalyzed_by_Bis_i_N_i_Heterocyclic_Carbene_Molybdenum_Complexes/25324444

الاتاحة: https://doi.org/10.1021/acscatal.4c00019.s002
https://figshare.com/articles/journal_contribution/Hydrogenation_of_Esters_Catalyzed_by_Bis_i_N_i_Heterocyclic_Carbene_Molybdenum_Complexes/25324444

المؤلفون: Jérémie Zaffran, Minyang Jiao, Raphaël Wischert, Stéphane Streiff, Sébastien Paul

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, small molecular fragment, single thermodynamic descriptor, single adsorbate relaxation, second one including, density functional theory, accelerated computational design, main reaction products, first one involving, complex ml techniques, heavy dft computations, solid catalyst surface, several descriptors related, based supported catalysts, solid catalysts, several species, model reaction, ml ), first interest, various surfaces, various fields, tremendous gain, transition state, strategy relies, still relevant

Relation: https://figshare.com/articles/journal_contribution/Upgrading_the_Density_Functional_Theory_with_Machine_Learning_for_the_Fast_Prediction_of_Polyaromatic_Reactivity_at_Bimetallic_Catalysts/25400327

الاتاحة: https://doi.org/10.1021/acs.jpcc.4c00461.s001

المؤلفون: Olivia Grounds, Matthias Zeller, Sergiy V. Rosokha

المصدر: Crystals, Vol 14, Iss 2, p 124 (2024)

مصطلحات موضوعية: halogen bonding, nucleophilic substitution, ion pairs, X-ray crystallography, DFT computations, Crystallography, QD901-999

Relation: https://www.mdpi.com/2073-4352/14/2/124; https://doaj.org/toc/2073-4352; https://doaj.org/article/38d3a43f90bf4ef4a33ba3ff09965b09

الاتاحة: https://doi.org/10.3390/cryst14020124
https://doaj.org/article/38d3a43f90bf4ef4a33ba3ff09965b09

المؤلفون: Goncagül Serdaroğlu, Emine Soyutek, Şeyda Koçarslan, Canan Uludağ

المصدر: Results in Chemistry, Vol 6, Iss , Pp 101106- (2023)

مصطلحات موضوعية: Cumene, Pyrimidine, ADM study, Toxicity features, DFT computations, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2211715623003454; https://doaj.org/toc/2211-7156

URL الوصول: https://doaj.org/article/d54a855c7244498ca7f2cd0d3869a6e2

المؤلفون: Nandana Chakinala, Prabhat Ranjan, Anand G. Chakinala, Parag R. Gogate

المصدر: Catalysis Communications, Vol 174, Iss , Pp 106589- (2023)

مصطلحات موضوعية: Photocatalysis, Bi-metallic catalysts, PNP degradation, Oxidants, DFT computations, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S1566736722001959; https://doaj.org/toc/1873-3905

URL الوصول: https://doaj.org/article/053457cb0fe6423fb4aefb13b3d5435a

المؤلفون: J. Stuart Grossert, Donatella Boschi, Marco L. Lolli, Robert L. White

مصطلحات موضوعية: Materials Engineering not elsewhere classified, Collisional activation, DFT computations, ESI(+)-MS/MS, fragmentation mechanisms, heterocycles, 3-hydroxyfurazan

Relation: https://figshare.com/articles/journal_contribution/sj-docx-1-ems-10_1177_14690667231214672_-_Supplemental_material_for_Intramolecular_interactions_and_the_neutral_loss_of_ammonia_from_collisionally_activated_protonated_-aminoalkyl-3-hydroxyfurazans/24585520

الاتاحة: https://doi.org/10.25384/sage.24585520.v1
https://figshare.com/articles/journal_contribution/sj-docx-1-ems-10_1177_14690667231214672_-_Supplemental_material_for_Intramolecular_interactions_and_the_neutral_loss_of_ammonia_from_collisionally_activated_protonated_-aminoalkyl-3-hydroxyfurazans/24585520

المؤلفون: Kim Greis, Carla Kirschbaum, Katja Ober, Martín I. Taccone, América Y. Torres-Boy, Gerard Meijer, Kevin Pagel, Gert von Helden

مصطلحات موضوعية: Neuroscience, Cancer, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, widely tunable free, ultracold helium nanodroplets, infrared spectroscopy using, phase infrared spectroscopy, bare fluorenyl cations, infrared spectroscopy, helium droplets, gas phase, fluorenyl cations, successful concept, singlet states, resolution gas, polycyclic hydrocarbons, electrospray ionization, electron laser, dft computations, cryogenic temperatures, charge selection

Relation: https://figshare.com/articles/journal_contribution/Infrared_Spectroscopy_of_Fluorenyl_Cations_at_Cryogenic_Temperatures/24774402

الاتاحة: https://doi.org/10.1021/acs.jpclett.3c02928.s003
https://figshare.com/articles/journal_contribution/Infrared_Spectroscopy_of_Fluorenyl_Cations_at_Cryogenic_Temperatures/24774402

المؤلفون: Liling Lei, Binghua Zhao, Xudong Pei, Lei Gao, Yulun Wu, Xinyu Xu, Peng Wang, Shishan Wu, Shuai Yuan

مصطلحات موضوعية: Biochemistry, Medicine, Neuroscience, Biotechnology, Ecology, Cancer, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, inhibited hydrogen evolution, incubating 3d layer, dft computations reveal, zn || mno, allow fast zn, enhanced cell performance, 6 , 4 , 2 , 12 , zn symmetric cells, zn anodes hinder, zn || mof, 2 +, 2d mof zr, zn anodes, situ <, optimized zn, protective performance, full cells

Relation: https://figshare.com/articles/journal_contribution/Optimizing_Porous_Metal_Organic_Layers_for_Stable_Zinc_Anodes/24910807

الاتاحة: https://doi.org/10.1021/acsami.3c12369.s001
https://figshare.com/articles/journal_contribution/Optimizing_Porous_Metal_Organic_Layers_for_Stable_Zinc_Anodes/24910807

المؤلفون: Yu-Jiao Dong (9749261), Zhi-Wen Zhao (6432902), Yun Geng (1779937), Zhong-Min Su (1362675), Bo Zhu (118038), Wei Guan (147623)

مصطلحات موضوعية: Biophysics, Biochemistry, Molecular Biology, Ecology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, theoretically explored taking, dependent dft computations, density functional theory, corresponding reaction mechanisms, transfer mechanisms iridium, aryl esterification reaction, 0 , metallaphotoredox catalysis succeeds, iii , ii , challenging reductive elimination, c – x, reductive elimination, metallaphotoredox catalysis, transfer mechanism, aryl bromide, synergistic catalysis, wide range, triplet excited, theoretical insight, systematic research, still ambiguous, high reactivity, catalytic cycle

Relation: https://figshare.com/articles/journal_contribution/Theoretical_Insight_on_the_High_Reactivity_of_Reductive_Elimination_of_Ni_sup_III_sup_Based_on_Energy-_and_Electron-Transfer_Mechanisms/21858486

الاتاحة: https://doi.org/10.1021/acs.inorgchem.2c03502.s001

المؤلفون: Haoran Wang (272166), Qingyang Zhou (10197489), Ailin Gao (5546291), Zhenfeng Shang (3027435), Ruifang Li (312039), Xiufang Xu (125829)

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Molecular Biology, Physiology, Biotechnology, Ecology, Immunology, Hematology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, triplet states involved, two model substrates, fe , tsr ), terminal substituents, state reactivity, spin crossovers, reductive elimination, occur mainly, mechanisms start, heptane product, enyne acetates, energy profiles, dft computations, determining step, computational study, catalyzed intramolecular, catalytic cycle

Relation: https://figshare.com/articles/journal_contribution/Computational_Study_of_Iron-Catalyzed_Intramolecular_2_2_Cycloaddition_and_Cycloisomerization_of_Enyne_Acetates_Mechanism_and_Selectivity/21821684

الاتاحة: https://doi.org/10.1021/acs.joc.2c02335.s001

المؤلفون: Oleg A. Mikhaylov, Elena Sh. Saigitbatalova, Liliya Z. Latypova, Almira R. Kurbangalieva, Ilya D. Gridnev

المصدر: Symmetry ; Volume 15 ; Issue 7 ; Pages: 1382

مصطلحات موضوعية: Soai reaction, chirality amplification, diisopropyl zinc, DFT computations, triazoles

وصف الملف: application/pdf

Relation: Chemistry: Symmetry/Asymmetry; https://dx.doi.org/10.3390/sym15071382

الاتاحة: https://doi.org/10.3390/sym15071382

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: Diego Inostroza, Luis Leyva-Parra, Osvaldo Yañez, José Solar-Encinas, Alejandro Vásquez-Espinal, Maria Luisa Valenzuela, William Tiznado

المصدر: Atoms; Volume 11; Issue 3; Pages: 56

مصطلحات موضوعية: planar hexacoordinate carbon, global minima, kinetic stability, DFT computations, chemical bonding analysis

وصف الملف: application/pdf

Relation: Quantum Chemistry, Computational Chemistry and Molecular Physics; https://dx.doi.org/10.3390/atoms11030056

الاتاحة: https://doi.org/10.3390/atoms11030056

المؤلفون: Emmanuel Adeniyi, Matthias Zeller, Sergiy V. Rosokha

المصدر: Crystals; Volume 13; Issue 1; Pages: 99

مصطلحات موضوعية: cation radicals, carbadodecaborate anions, X-ray crystallography, DFT computations, multicenter π-bonding

وصف الملف: application/pdf

Relation: Crystal Engineering; https://dx.doi.org/10.3390/cryst13010099

الاتاحة: https://doi.org/10.3390/cryst13010099

المؤلفون: Nesimi Uludag, Elvan Üstün, Goncagül Serdaroğlu

المصدر: Heliyon, Vol 8, Iss 12, Pp e11990- (2022)

مصطلحات موضوعية: Uleine, Noruleine, Alzheimer's disease, DFT computations, Molecular dockings, Science (General), Q1-390, Social sciences (General), H1-99

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2405844022032789; https://doaj.org/toc/2405-8440

URL الوصول: https://doaj.org/article/76e36a077e834e91bf077d7af7e70e0b

المؤلفون: Doria, Sandra, Taddei, Maria, Cupellini, Lorenzo, Biagiotti, Giacomo, Bartolini, Paolo, Bussotti, Laura, Cicchi, Stefano, Foggi, Paolo, Mennucci, Benedetta, Di Donato, Mariangela

المصدر: Dyes and Pigments, 200, 110181, (2022-04-01)

مصطلحات موضوعية: N-BODIPY, Transient Absorption Spectroscopy, Charge transfer states, DFT computations

Relation: https://zenodo.org/communities/laserlab; https://zenodo.org/communities/eu; https://doi.org/10.1016/j.dyepig.2022.110181; oai:zenodo.org:7313795

الاتاحة: https://doi.org/10.1016/j.dyepig.2022.110181