المؤلفون: E.S. Kartashynska

المصدر: Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, Vol 16, Pp 873-890 (2024)

مصطلحات موضوعية: alkanes, polyaromatic hydrocarbons, adsorption, enthalpy, absolute entropy, gibbs binding energy, c–h/π interactions, semiempirical methods, Physical and theoretical chemistry, QD450-801

وصف الملف: electronic resource

Relation: https://physchemaspects.ru/2024/doi-10-26456-pcascnn-2024-16-873/?lang=en; https://doaj.org/toc/2226-4442; https://doaj.org/toc/2658-4360

URL الوصول: https://doaj.org/article/dda28593ac2e4a2e9036e784009e7510

المؤلفون: E.S. Kartashynska

المصدر: JCIS Open, Vol 15, Iss , Pp 100117- (2024)

مصطلحات موضوعية: Polyaromatic hydrocarbons, Graphene, Alkane monolayer, Thermodynamics, Semiempirical methods, Physical and theoretical chemistry, QD450-801, Chemical technology, TP1-1185

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2666934X24000175; https://doaj.org/toc/2666-934X

URL الوصول: https://doaj.org/article/24c303cf36d94ae6bcf59594c6d3b5d9

المؤلفون: Mohammed Bin Jassar, Carine Michel, Sara Abada, Theodorus De Bruin, Sylvain Tant, Carlos Nieto-Draghi, Stephan N. Steinmann

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Developmental Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, solid electrolyte interphase, electrolyte species like, computational cost compared, chemical reactivity related, based molecular dynamics, model major reactions, additive vinylene carbonate, 32 tested reactions, ethylene carbonate ), four semiempirical methods, 2 , hybrid system gfn, ethylene carbonate, semiempirical methods, hybrid system, decomposition reactions, system heterogeneity, used solvent, used salt, surface carbonates, solvent 1, simulations suggest, significantly less, severe reconstruction

Relation: https://figshare.com/articles/journal_contribution/Lessons_Learned_from_Semiempirical_Methods_for_the_Li-Ion_Battery_Solid_Electrolyte_Interphase/25257094

الاتاحة: https://doi.org/10.1021/acs.jpcc.3c08176.s001
https://figshare.com/articles/journal_contribution/Lessons_Learned_from_Semiempirical_Methods_for_the_Li-Ion_Battery_Solid_Electrolyte_Interphase/25257094

المؤلفون: Kim, Kwang S., Suh, Seung Bum, Kim, Jong Chan, Hong, Byung Hee, Lee, Eun Cheol, Yun, Sunggoo, Tarakeshwar, P, Lee, JY, Kim, Y, Ihm, H, Kim, HG, Lee, JW, Kim, JK, Lee, HM, Kim, D, Cui, CZ, Youn, SJ, Chung, HY, Choi, HS, Lee, CW, Cho, SJ, Jeong, S, Cho, JH

المساهمون: Hong, Byung Hee

مصطلحات موضوعية: POTENTIAL-ENERGY SURFACE, GAS CORRELATION-ENERGY, AB-INITIO, BENZENE DIMER, TRANSMEMBRANE CHANNEL, SOLVATED GRAMICIDIN, ELECTRON-GAS, BASIS-SET, SEMIEMPIRICAL METHODS, VIBRATIONAL-SPECTRA

Relation: Journal of the American Chemical Society, Vol.124 No.47, pp.14268-14279; https://hdl.handle.net/10371/204678; 000179404200055; 2-s2.0-0037184457; 216684

الاتاحة: https://hdl.handle.net/10371/204678
https://doi.org/10.1021/ja0259786

المؤلفون: Natalia Berdzik, Hanna Koenig, Lucyna Mrówczyńska, Damian Nowak, Beata Jasiewicz, Tomasz Pospieszny

مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Biotechnology, Cancer, Infectious Diseases, Chemical Sciences not elsewhere classified, specific protein domains, pm5 semiempirical methods, new propargyl esters, molecular docking studies, modified gramine molecules, click chemistry method, spectral (< sup, 13 , 1 , triazole new formyl, obtained results may, indole bioconjugates linked, obtained using, indole bioconjugates, tested ligands, structural modification, similar affinity, pdb ids, native ligands, mass spectrometry, highly likely, hemolytic potency, hemolytic activity

Relation: https://figshare.com/articles/journal_contribution/Synthesis_and_Hemolytic_Activity_of_Bile_Acid-Indole_Bioconjugates_Linked_by_Triazole/24764349

الاتاحة: https://doi.org/10.1021/acs.joc.3c00815.s001
https://figshare.com/articles/journal_contribution/Synthesis_and_Hemolytic_Activity_of_Bile_Acid-Indole_Bioconjugates_Linked_by_Triazole/24764349

المؤلفون: Ubaydullaevna, Pulatova Nilufar¹, Sitdikovna, Maksumova Oytura²

المصدر: ACADEMICIA: An International Multidisciplinary Research Journal 11(8):300-306. 2021

المؤلفون: Caldararu, Octav, Olsson, Martin A., Misini Ignjatović, Majda, Wang, Meiting, Ryde, Ulf

المصدر: Journal of Computer-Aided Molecular Design eSSENCE: The e-Science Collaboration. 32(10):1027-1046

مصطلحات موضوعية: Density functional theory, Entropy, Free-energy perturbation, Ligand binding, Reference-potential with QM/MM sampling, Semiempirical methods, Naturvetenskap, Kemi, Teoretisk kemi, Natural Sciences, Chemical Sciences, Theoretical Chemistry

URL الوصول: https://lup.lub.lu.se/record/9ad4de3e-3bd1-472f-a891-d9450641d60c
http://dx.doi.org/10.1007/s10822-018-0158-2

المؤلفون: Milena Mlakić, Ilijana Odak, Ivan Faraho, Martina Bosnar, Mihailo Banjanac, Zlata Lasić, Željko Marinić, Danijela Barić, Irena Škorić

المصدر: International Journal of Molecular Sciences; Volume 24; Issue 1; Pages: 610

مصطلحات موضوعية: acid resistance, benzylamines, DFT, heterostilbenes, molecular docking, photocyclization, semiempirical methods, TD-DFT

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Materials Science; https://dx.doi.org/10.3390/ijms24010610

الاتاحة: https://doi.org/10.3390/ijms24010610

المؤلفون: Martiño Ríos-García, Berta Fernández, Jesús Rodríguez-Otero, Enrique M. Cabaleiro-Lago, Saulo A. Vázquez

المصدر: Molecules; Volume 27; Issue 5; Pages: 1678

مصطلحات موضوعية: semiempirical methods, PM6 Hamiltonian, PM6-FGC approach, noncovalent interactions, potential energy curves

جغرافية الموضوع: agris

وصف الملف: application/pdf

Relation: Computational and Theoretical Chemistry; https://dx.doi.org/10.3390/molecules27051678

الاتاحة: https://doi.org/10.3390/molecules27051678

المؤلفون: Pankaj Garkoti, Meetu Luthra, Kanupriya Goswami, Anand Bharadvaja, Kasturi Lal Baluja

المصدر: Atoms, Vol 10, Iss 60, p 60 (2022)

مصطلحات موضوعية: electron-impact ionization, cross sections, singly differentiated cross sections, energy deposition, semiempirical methods, differential oscillator strengths, Nuclear and particle physics. Atomic energy. Radioactivity, QC770-798

Relation: https://www.mdpi.com/2218-2004/10/2/60; https://doaj.org/toc/2218-2004; https://doaj.org/article/0ff7616a9f1c4de392eb0cd74924ab51

الاتاحة: https://doi.org/10.3390/atoms10020060
https://doaj.org/article/0ff7616a9f1c4de392eb0cd74924ab51

المؤلفون: Lima, Nathalia B.D., Rocha, Gerd B., Freire, Ricardo O., Simas, Alfredo M.

المصدر: Journal of the Brazilian Chemical Society. April 2019 30(4)

مصطلحات موضوعية: RM1, Recife model 1, semiempirical methods, computational chemistry, quantum chemistry

وصف الملف: text/html

URL الوصول: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532019000400683

المؤلفون: Souza, Juliana D. C., Azevedo Júnior, Rogerio V. de, Vinhas, Glória M., Lima, Nathalia B. D., Brito, Andréa M. S. S.

المصدر: Química Nova. April 2018 41(4)

مصطلحات موضوعية: water contaminant, toluene, polyurethane, semiempirical methods, solvation energies

وصف الملف: text/html

URL الوصول: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422018000400394

المؤلفون: Mads Koerstz, Anders S. Christensen, Kurt V. Mikkelsen, Mogens Brøndsted Nielsen, Jan H. Jensen

المصدر: PeerJ Physical Chemistry, Vol 3, p e16 (2021)

مصطلحات موضوعية: Semiempirical methods, Physical and theoretical chemistry, QD450-801

وصف الملف: electronic resource

Relation: https://peerj.com/articles/pchem-16.pdf; https://peerj.com/articles/pchem-16/; https://doaj.org/toc/2689-7733

URL الوصول: https://doaj.org/article/bf6e49f482444593b0bfa1ce3e46ab11

المؤلفون: Arsyad, Arsyad, Majid, Haniran, Setiawan, Topan, Natsir, Muhammad Adrian

المصدر: TECHNO: JURNAL PENELITIAN; Vol 10, No 2 (2021): Techno Jurnal Penelitian; 143-151 ; 2580-7129 ; 1978-6107 ; 10.33387/tjp.v10i2

مصطلحات موضوعية: semiempirical methods, cyclopolic acid, stability, reactivity

وصف الملف: application/pdf

Relation: https://ejournal.unkhair.ac.id/index.php/Techno/article/view/2949/2578; https://ejournal.unkhair.ac.id/index.php/Techno/article/downloadSuppFile/2949/355; https://ejournal.unkhair.ac.id/index.php/Techno/article/downloadSuppFile/2949/356; https://ejournal.unkhair.ac.id/index.php/Techno/article/downloadSuppFile/2949/357; https://ejournal.unkhair.ac.id/index.php/Techno/article/downloadSuppFile/2949/358; https://ejournal.unkhair.ac.id/index.php/Techno/article/downloadSuppFile/2949/359; https://ejournal.unkhair.ac.id/index.php/Techno/article/view/2949

الاتاحة: https://ejournal.unkhair.ac.id/index.php/Techno/article/view/2949
https://doi.org/10.33387/tjp.v10i2.2949

المؤلفون: Cunha, Larissa Wojtysiak da

المساهمون: Ruver, Cesar Alberto

مصطلحات موضوعية: Estacas (Engenharia), Prova de carga, Continuous flight auger pile, Static load test, Semiempirical methods

وصف الملف: application/pdf

Relation: http://hdl.handle.net/10183/279318; 001211781

الاتاحة: http://hdl.handle.net/10183/279318

المؤلفون: Nikitina E., Barthel H., Khavryutchenko V., Sheka E.

المصدر: Composite Interfaces

مصطلحات موضوعية: quantum-chemical modelling, semiempirical methods, hydroxylated silica, silylated silica, polydimethylsiloxane, water adsorption

Relation: https://doi.org/10.1163/15685540152594758; https://openrepository.ru/article?id=260085

الاتاحة: https://openrepository.ru/article?id=260085

المؤلفون: Henry Adenusi, Gregory Chass, Enrico Bodo

المصدر: Symmetry; Volume 12; Issue 6; Pages: 920

مصطلحات موضوعية: ionic liquids, semiempirical methods, DFTB, proton transfer

وصف الملف: application/pdf

Relation: Chemistry and Symmetry/Asymmetry; https://dx.doi.org/10.3390/sym12060920

الاتاحة: https://doi.org/10.3390/sym12060920

المؤلفون: Maria Harris Rasmussen (9076574), Mads Madsen (6663143), Jan H. Jensen (4358836)

مصطلحات موضوعية: Computational Chemistry and Modeling, Chemoinformatics - Computational Chemistry, semiempirical methods

Relation: https://figshare.com/articles/preprint/Fast_and_Automated_Identification_of_Reactions_with_Low_Barriers_The_Decomposition_of_3-Hydroperoxypropanal/14151761

الاتاحة: https://doi.org/10.26434/chemrxiv.14151761

المؤلفون: Milena Jankulovska-Petkovska, Mirjana S. Jankulovska, Vesna Dimova

المصدر: Technologica Acta, 12(1), 1-8, (2019-07-03)

مصطلحات موضوعية: citraconic acid, glutaconic acid, UV spectroscopy, thermodynamic dissociation constants, AM1 and PM3 semiempirical methods

Relation: https://zenodo.org/communities/ta; https://doi.org/10.5281/zenodo.3267262; https://doi.org/10.5281/zenodo.3267263; oai:zenodo.org:3267263

الاتاحة: https://doi.org/10.5281/zenodo.3267263

المؤلفون: Shapovalov, Serghey, Ponomariov, Vadim, Mosharenkova, Oryna, Butenko, Sophia

المصدر: French-Ukrainian Journal of Chemistry; Vol. 7 No. 2 (2019); 9-19 ; 2312-3222

مصطلحات موضوعية: association, aqueous solutions, dyes, enthalpy of formation, spectroscopy, surfactants, semiempirical methods

وصف الملف: application/pdf

Relation: http://kyivtoulouse.univ.kiev.ua/journal/index.php/fruajc/article/view/263/175; http://kyivtoulouse.univ.kiev.ua/journal/index.php/fruajc/article/view/263

الاتاحة: http://kyivtoulouse.univ.kiev.ua/journal/index.php/fruajc/article/view/263