المؤلفون: Roman Boča, Žofia Rádiková, Juraj Štofko, Beata Vranovičová, Cyril Rajnák

المصدر: Amino Acids, Vol 57, Iss 1, Pp 1-13 (2025)

مصطلحات موضوعية: B3LYP, DLPNO-CCSD(T), 2-amino(iso)butyric acids, 3-amino(iso)butyric acids, Biochemistry, QD415-436, Biology (General), QH301-705.5

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1438-2199

URL الوصول: https://doaj.org/article/d394959f6a4e48c39b3ac52afe607712

المؤلفون: Max Völker, Matthias Schreyer, Peter Burger

المصدر: Chemistry, Vol 6, Iss 5, Pp 1230-1245 (2024)

مصطلحات موضوعية: metal-OR and metal-SR ligand hydrogenation, hydrogenation mechanism, metal-ligand dπ,pπ-interaction, Ir-O,S bond dissociation enthalpies, DFT, P/LNO-CCSD(T) calculations, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2624-8549/6/5/71; https://doaj.org/toc/2624-8549

URL الوصول: https://doaj.org/article/84b92e0c1ac049a4a09282c830d1ab58

المؤلفون: Apurba Nandi, Péter R. Nagy

المصدر: Artificial Intelligence Chemistry, Vol 2, Iss 1, Pp 100036- (2024)

مصطلحات موضوعية: Delta machine learning, Potential energy surface, Quantum dynamics, Tunneling splitting, Gold standard quantum chemistry, Reduced-cost CCSD(T), Chemistry, QD1-999, Electronic computers. Computer science, QA75.5-76.95

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2949747723000362; https://doaj.org/toc/2949-7477

URL الوصول: https://doaj.org/article/306e26ff9b644f2c93b418e7cae8b173

المؤلفون: Ronan Gleeson, Patrick A. Aggelund, Frederik C. Østergaard, Kasper F. Schaltz, Stephan P. A. Sauer

مصطلحات موضوعية: Biophysics, Medicine, Neuroscience, Cancer, Mathematical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, smaller basis set, order perturbation theory, deviation statistics showed, density functional theory, born – oppenheimer, neglected nuclear motion, fixed nuclear geometry, exploring alternate methods, cc3 equilibrium calculations, cc3 // ccsd, vibrational wave function, ccsd // ccsd, vibrational averaging driver, level vibrational corrections, ccsd calculations, nuclear geometries, methods tested, vibrational corrections, solvation effects, results obtained, pbe0 exchange, numerically account, explored via, expectation value

Relation: https://figshare.com/articles/journal_contribution/Exploring_Alternate_Methods_for_the_Calculation_of_High-Level_Vibrational_Corrections_of_NMR_Spin_Spin_Coupling_Constants/25126298

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01223.s001
https://figshare.com/articles/journal_contribution/Exploring_Alternate_Methods_for_the_Calculation_of_High-Level_Vibrational_Corrections_of_NMR_Spin_Spin_Coupling_Constants/25126298

المؤلفون: Garrett, Noah R.

المصدر: Honors Theses

مصطلحات موضوعية: theoretical spectroscopy, excited states, EOM-CCSD, CCSD, TD-DFT, DFT, benchmarking, QFF, B3LYP, PBE0, Computational Chemistry, Other Astrophysics and Astronomy, Physical Chemistry, Theory and Algorithms

وصف الملف: application/pdf

Relation: https://egrove.olemiss.edu/hon_thesis/3078; https://egrove.olemiss.edu/context/hon_thesis/article/4157/viewcontent/THESIS_Resub1.1.pdf

الاتاحة: https://egrove.olemiss.edu/hon_thesis/3078
https://egrove.olemiss.edu/context/hon_thesis/article/4157/viewcontent/THESIS_Resub1.1.pdf

المؤلفون: Michel Stephan, Max Völker, Matthias Schreyer, Peter Burger

المصدر: Chemistry, Vol 5, Iss 3, Pp 1961-1989 (2023)

مصطلحات موضوعية: metal–ligand dπ-pπ-interaction, Ir-O,S bond dissociation enthalpies, DFT, P/LNO-CCSD(T) calculations, oxidation state analysis, metal–ligand charge transfer, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://www.mdpi.com/2624-8549/5/3/133; https://doaj.org/toc/2624-8549

URL الوصول: https://doaj.org/article/cb2a7bb0afcb40978f1215c92d6349d6

المؤلفون: Sunwoo Kang, Taekyung Kim

المصدر: Heliyon, Vol 10, Iss 10, Pp e30926- (2024)

مصطلحات موضوعية: Density functional theory, STEOM-DLPNO-CCSD, Correlation effect, MR-TADF, Excited-state properties, Science (General), Q1-390, Social sciences (General), H1-99

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2405844024069573; https://doaj.org/toc/2405-8440

URL الوصول: https://doaj.org/article/0b80d34e883a47c09a838fd5cada88eb

المؤلفون: Jiří Czernek, Jiří Brus

المصدر: International Journal of Molecular Sciences, Vol 25, Iss 19, p 10762 (2024)

مصطلحات موضوعية: intermolecular interactions, potential energy surfaces, pyrene dimer, CCSD(T), DLPNO, Biology (General), QH301-705.5, Chemistry, QD1-999

Relation: https://www.mdpi.com/1422-0067/25/19/10762; https://doaj.org/toc/1661-6596; https://doaj.org/toc/1422-0067; https://doaj.org/article/c436bc3ded3c40cda5648eb35ea24712

الاتاحة: https://doi.org/10.3390/ijms251910762
https://doaj.org/article/c436bc3ded3c40cda5648eb35ea24712

المؤلفون: Demaison, Jean F., Liévin, Jacques, Perrin, Agnès

المصدر: Molecular Physics

مصطلحات موضوعية: Physico-chimie générale, Chimie théorique, Catalyses hétérogène et homogène, Chimie analytique, CCSD(T) optimizations, Equilibrium structure, experimental, NO2, semiexperimental and empirical

وصف الملف: 1 full-text file(s): application/pdf

Relation: uri/info:doi/10.1080/00268976.2024.2318016; uri/info:scp/85186230747; https://dipot.ulb.ac.be/dspace/bitstream/2013/373140/3/Demaison_2024_NO2.pdf

الاتاحة: http://hdl.handle.net/2013/ULB-DIPOT:oai:dipot.ulb.ac.be:2013/373140
https://dipot.ulb.ac.be/dspace/bitstream/2013/373140/3/Demaison_2024_NO2.pdf

المؤلفون: Jean Demaison, Jacques Liévin, Agnès Perrin

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Equilibrium structure, experimental, semiexperimental and empirical, NO2, CCSD(T) optimizations

Relation: https://figshare.com/articles/journal_contribution/Equilibrium_structure_of_nitrogen_dioxide_revisited/25244382

الاتاحة: https://doi.org/10.6084/m9.figshare.25244382.v1
https://figshare.com/articles/journal_contribution/Equilibrium_structure_of_nitrogen_dioxide_revisited/25244382

المؤلفون: Krishnendu Khamaru, Uttam Pal, Subhankar Shee, Rabindranath Lo, Kaushik Seal, Prasanta Ghosh, Nakul Chandra Maiti, Biswadip Banerji

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Physiology, Computational Biology, Chemical Sciences not elsewhere classified, hydroperoxyl radical via, dlpno – ccsd, detailed mechanistic study, detail mechanistic study, current results described, common organic synthesis, singlet products via, even aromatized products, unique spin conversion, triplet oxygen leading, 2 , based ionic liquids, based ionic liquid, ionic liquids, ionic liquid, produce products, based catalysts, reaction mechanism, reaction coordinates, quaternary ammonium, proposed mechanism, performance alternative, partial density, oxidation processes

Relation: https://figshare.com/articles/journal_contribution/Metal-Free_Activation_of_Molecular_Oxygen_by_Quaternary_Ammonium-Based_Ionic_Liquid_A_Detail_Mechanistic_Study/25316393

الاتاحة: https://doi.org/10.1021/jacs.3c14366.s001
https://figshare.com/articles/journal_contribution/Metal-Free_Activation_of_Molecular_Oxygen_by_Quaternary_Ammonium-Based_Ionic_Liquid_A_Detail_Mechanistic_Study/25316393

المؤلفون: Hao Du, Masahiro Sato, Atsushi Komuro, Ryo Ono

مصطلحات موضوعية: Medicine, Microbiology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, dlpno – ccsd, tzvp theory level, resulting rate constants, predicted rate constants, ζ basis set, study also demonstrated, obtaining theoretical values, computational resources required, abstraction reaction probabilities, rate constants, reaction probabilities, computational resources, theoretical prediction, state theory, experimental values, principles calculations, performed based, oh radicals, method used, large amount, hybrid functionals, high accuracy, error factors, could reproduce

Relation: https://figshare.com/articles/journal_contribution/Theoretical_Prediction_of_the_Reaction_Probabilities_of_H_O_and_OH_Radicals_on_the_Polypropylene_Surface/25144023

الاتاحة: https://doi.org/10.1021/acs.jpca.3c07531.s001
https://figshare.com/articles/journal_contribution/Theoretical_Prediction_of_the_Reaction_Probabilities_of_H_O_and_OH_Radicals_on_the_Polypropylene_Surface/25144023

المؤلفون: Bryan T. G. Lau, Brian Busemeyer, Timothy C. Berkelbach

مصطلحات موضوعية: Medicine, Evolutionary Biology, Sociology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, simple composite correction, quantum embedding methods, magnitude computational savings, hexagonal boron nitride, best performing schemes, based quantum embeddings, assigned experimental spectra, converged value using, local orbitals defined, 1 – 0, using equation, vibrational corrections, oxygen vacancy, optical properties, natural target, motion coupled, magnesium oxide, lower level, hundred orbitals, high level, full supercell, double excitations, ccsd ), carbon vacancy

Relation: https://figshare.com/articles/journal_contribution/Optical_Properties_of_Defects_in_Solids_via_Quantum_Embedding_with_Good_Active_Space_Orbitals/25210946

الاتاحة: https://doi.org/10.1021/acs.jpcc.3c08185.s001
https://figshare.com/articles/journal_contribution/Optical_Properties_of_Defects_in_Solids_via_Quantum_Embedding_with_Good_Active_Space_Orbitals/25210946

المؤلفون: Pathak, Shivesh, Ema Lopez, Ignacio, Lee, Alex J., Bricker, William P., Lopez Fernandez, Rafael, Lehtola, Susi, Rackers, Joshua A.

المساهمون: Department of Chemistry, University of Helsinki

مصطلحات موضوعية: Scf theories, Exchange, Dna, Validation, Energies, Database, Ccsd(t), Fields, Pairs, Mp2, Physical sciences

وصف الملف: application/pdf

Relation: Pathak , S , Ema Lopez , I , Lee , A J , Bricker , W P , Lopez Fernandez , R , Lehtola , S & Rackers , J A 2023 , ' Accurate Hellmann-Feynman forces from density functional calculations with augmented Gaussian basis sets ' , Journal of Chemical Physics , vol. 158 , no. 1 . https://doi.org/10.1063/5.0130668; ORCID: /0000-0001-6296-8103/work/128026561; http://hdl.handle.net/10138/572228; df02ac7d-f496-4535-acf5-c168a289c04b; 000907681900001

الاتاحة: http://hdl.handle.net/10138/572228

المؤلفون: Lee, Eun Cheol, Hong, Byung Hee, Lee, Ju Young, Kim, Jong Chan, Kim, Dong Wook, Kim, Yu Kyung, Tarakeshwar P., Kim, Kwang S.

المساهمون: Hong, Byung Hee

مصطلحات موضوعية: POTENTIAL-ENERGY SURFACE, PI-PI INTERACTIONS, BENZENE DIMER, HYDROGEN-BONDS, CHEMISTRY, ARRAYS, SANDWICH, CLUSTERS, CCSD(T)

Relation: Journal of the American Chemical Society, Vol.127 No.12, pp.4530-4537; https://hdl.handle.net/10371/204672; 000227895500075; 2-s2.0-16244373691; 216705

الاتاحة: https://hdl.handle.net/10371/204672
https://doi.org/10.1021/ja037454r

المؤلفون: Wu, J, Ning, H, Ma, L, Zhang, P, Ren, W

المساهمون: Department of Mechanical Engineering

مصطلحات موضوعية: CCSD(T), Enthalpy of formation, Group additivity, Large molecule, ONIOM

Relation: http://hdl.handle.net/10397/106446; 31; 43; 201; 2-s2.0-85058500031; ME-0493

الاتاحة: http://hdl.handle.net/10397/106446
https://doi.org/10.1016/j.combustflame.2018.12.012

المؤلفون: Jiří Czernek, Jiří Brus

المصدر: International Journal of Molecular Sciences, Vol 25, Iss 15, p 8272 (2024)

مصطلحات موضوعية: noncovalent interactions, intermolecular stacking, interaction energy, CCSD(T), SAPT, Biology (General), QH301-705.5, Chemistry, QD1-999

Relation: https://www.mdpi.com/1422-0067/25/15/8272; https://doaj.org/toc/1661-6596; https://doaj.org/toc/1422-0067; https://doaj.org/article/3be9401b85f142aea46c2575d21b7bc3

الاتاحة: https://doi.org/10.3390/ijms25158272
https://doaj.org/article/3be9401b85f142aea46c2575d21b7bc3

المؤلفون: Tahir Rashid, Shumaila Anwar, Muhammad Arfan Jaffar, Hanadi Hakami, Rania Baashirah, Qasim Umer

المصدر: Applied Sciences, Vol 14, Iss 2, p 489 (2024)

مصطلحات موضوعية: Competitive Crowdsourced Software Development (CCSD), TopCoder, BERT, classification, Technology, Engineering (General). Civil engineering (General), TA1-2040, Biology (General), QH301-705.5, Physics, QC1-999, Chemistry, QD1-999

Relation: https://www.mdpi.com/2076-3417/14/2/489; https://doaj.org/toc/2076-3417; https://doaj.org/article/97f76dfb53514a4889d4845ca12420de

الاتاحة: https://doi.org/10.3390/app14020489
https://doaj.org/article/97f76dfb53514a4889d4845ca12420de

المؤلفون: Yan Zhu, Saad Alqahtani, Xiche Hu

المصدر: Molecules, Vol 29, Iss 2, p 304 (2024)

مصطلحات موضوعية: dispersion-corrected DFTs, benchmarking, protein kinase inhibitors, motifs of nonbonded interactions, CCSD(T)/CBS reference, molecular recognition, Organic chemistry, QD241-441

Relation: https://www.mdpi.com/1420-3049/29/2/304; https://doaj.org/toc/1420-3049; https://doaj.org/article/2d1a86044d754b828874f7d6cd96cdd1

الاتاحة: https://doi.org/10.3390/molecules29020304
https://doaj.org/article/2d1a86044d754b828874f7d6cd96cdd1

المؤلفون: Jiří Czernek, Jiří Brus

المصدر: International Journal of Molecular Sciences, Vol 25, Iss 1, p 602 (2024)

مصطلحات موضوعية: noncovalent interactions, supramolecular junctions, interaction energy, DFT, CCSD(T), Biology (General), QH301-705.5, Chemistry, QD1-999

Relation: https://www.mdpi.com/1422-0067/25/1/602; https://doaj.org/toc/1661-6596; https://doaj.org/toc/1422-0067; https://doaj.org/article/8ffc82335b854e5eb8f60bf18e5f34b8

الاتاحة: https://doi.org/10.3390/ijms25010602
https://doaj.org/article/8ffc82335b854e5eb8f60bf18e5f34b8