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: I. Castro‐Fernández, R. Cavallaro, R. Schmehl, G. Sánchez‐Arriaga

المصدر: Wind Energy, Vol 27, Iss 9, Pp 936-952 (2024)

مصطلحات موضوعية: dynamic stall, flow visualization, leading‐edge vortex, rigid‐framed delta kite, semiempirical aerodynamic model, Renewable energy sources, TJ807-830

وصف الملف: electronic resource

Relation: https://doaj.org/toc/1095-4244; https://doaj.org/toc/1099-1824

URL الوصول: https://doaj.org/article/46307c16ba334805928026553d66ad12

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: E.S. Kartashynska, D. Vollhardt

المصدر: JCIS Open, Vol 14, Iss , Pp 100110- (2024)

مصطلحات موضوعية: Surfactant monolayer, Thermodynamics, Unit cell, Semiempirical PM3 method, Surface acidity, Clusterization threshold, Physical and theoretical chemistry, QD450-801, Chemical technology, TP1-1185

وصف الملف: electronic resource

Relation: http://www.sciencedirect.com/science/article/pii/S2666934X24000096; https://doaj.org/toc/2666-934X

URL الوصول: https://doaj.org/article/752764696b6f4997b63de44e216dcbf1

المؤلفون: Dong Li, Hengbiao Zheng, Xia Yao, Yan Zhu, Weixing Cao, Tao Cheng

المصدر: IEEE Journal of Selected Topics in Applied Earth Observations and Remote Sensing, Vol 17, Pp 4062-4070 (2024)

مصطلحات موضوعية: Leaf area index-insensitive chlorophyll index (LICI), leaf chlorophyll content (LCC), semiempirical model, sensitivity analysis, Ocean engineering, TC1501-1800, Geophysics. Cosmic physics, QC801-809

وصف الملف: electronic resource

Relation: https://ieeexplore.ieee.org/document/10409494/; https://doaj.org/toc/2151-1535

URL الوصول: https://doaj.org/article/b5577bb05d5f49549430366990079d8a

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: Dr. Victoria M. Ehlinger, Dr. Dong Un Lee, Dr. Tiras Y. Lin, Dr. Eric B. Duoss, Dr. Sarah E. Baker, Prof. Thomas F. Jaramillo, Dr. Christopher Hahn

المصدر: ChemElectroChem, Vol 11, Iss 7, Pp n/a-n/a (2024)

مصطلحات موضوعية: Electrochemistry, Energy Conversion, Kinetics, Semiempirical Calculations, Sustainable Chemistry, Industrial electrochemistry, TP250-261, Chemistry, QD1-999

وصف الملف: electronic resource

Relation: https://doaj.org/toc/2196-0216

URL الوصول: https://doaj.org/article/24d5505f881e4ae68a882a7a341b966f

المؤلفون: Zhaochong Shi, Fan Song, Changzheng Ji, Yongjun Xiao, Changjun Peng, Honglai Liu

مصطلحات موضوعية: Biophysics, Biochemistry, Plant Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, segment activity coefficient, including experimental measurements, crucial transfer property, specific intervals (<, cavity volume (<, three distinct models, models incorporated temperature, ii exhibited coefficients, entire data set, 3102 data points, like screening model, predicting electrical conductivity, multiple linear regression, corresponding aard values, appropriate molecular descriptors, qspr models based, nonlinear qspr models, model iii demonstrated, 2 , molecular descriptors, model iii, model ii, determination (<, semiempirical models

Relation: https://figshare.com/articles/journal_contribution/QSPR_Models_Based_on_Multiple_Linear_Regression_and_Back-Propagation_Artificial_Neural_Network_for_Predicting_Electrical_Conductivity_of_Ionic_Liquids/25328814

الاتاحة: https://doi.org/10.1021/acs.iecr.3c03750.s001
https://figshare.com/articles/journal_contribution/QSPR_Models_Based_on_Multiple_Linear_Regression_and_Back-Propagation_Artificial_Neural_Network_for_Predicting_Electrical_Conductivity_of_Ionic_Liquids/25328814

المؤلفون: Zainab Mohebbinia, Rohoullah Firouzi, Mohammad Hossein Karimi-Jafari

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Immunology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, Molecular docking, semiempirical quantum mechanics, docking pose optimization, PDBbind core set, sampling and ranking powers

Relation: https://figshare.com/articles/journal_contribution/Improving_protein-ligand_docking_results_using_the_Semiempirical_quantum_mechanics_testing_on_the_PDBbind_2016_core_set/24926460

الاتاحة: https://doi.org/10.6084/m9.figshare.24926460.v1
https://figshare.com/articles/journal_contribution/Improving_protein-ligand_docking_results_using_the_Semiempirical_quantum_mechanics_testing_on_the_PDBbind_2016_core_set/24926460

المؤلفون: R. W. Smithwick III, S. Roy

مصطلحات موضوعية: Biophysics, Biochemistry, Cell Biology, Molecular Biology, Physiology, Immunology, Developmental Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Diatomic, molecule, dissociation, energy, semiempirical

Relation: https://figshare.com/articles/journal_contribution/Semiempirical_molecular-orbital_calculations_of_dissociation_energies_of_small_molecules_containing_light_elements/24947453

الاتاحة: https://doi.org/10.6084/m9.figshare.24947453.v1
https://figshare.com/articles/journal_contribution/Semiempirical_molecular-orbital_calculations_of_dissociation_energies_of_small_molecules_containing_light_elements/24947453

المؤلفون: Gustavo Chaparro, Erich A. Müller

مصطلحات موضوعية: Biophysics, Medicine, Biotechnology, Ecology, Inorganic Chemistry, Computational Biology, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, yield satisfactory results, used alongside equations, unique formulation based, semiempirical formulation based, fixed attractive exponent, empirical formulation based, artificial neural networks, 099 data points, two modeling approaches, computed database consists, >*), shear viscosity, ρ *) range, mentioned transport properties, >, ln η, whole fluid density, published simulation data, wide temperature (<

Relation: https://figshare.com/articles/journal_contribution/Simulation_and_Data-Driven_Modeling_of_the_Transport_Properties_of_the_Mie_Fluid/24952349

الاتاحة: https://doi.org/10.1021/acs.jpcb.3c06813.s001
https://figshare.com/articles/journal_contribution/Simulation_and_Data-Driven_Modeling_of_the_Transport_Properties_of_the_Mie_Fluid/24952349

المؤلفون: Soumya Kumar Das, Lennert D’ooghe, Nadadur Veeraraghavan Srinath, Stavros-Alexandros Theofanidis, Alessandro Longo, Christoph Sahle, Kevin Van Geem, Hilde Poelman, Dirk Poelman, Vladimir Galvita

مصطلحات موضوعية: Biochemistry, Evolutionary Biology, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, semiempirical screening parameters, ray raman scattering, mitigate carbon deposition, increasing tetrahedral occupancy, displays promising activity, form metal carbide, 4 , xes spectroscopic data, specifically combined x, ray emission spectroscopy, 3 +, 2 , methane dry reforming, situ xrs ni, dry reforming, situ techniques, mixed metal, xes valence, study provides, structural changes, spinel arrangement, oxide state, offer insights, ni retrace

Relation: https://figshare.com/articles/journal_contribution/Evolution_of_Low_Z_Elements_in_a_Ni_MgFeAlO_sub_4_sub_Catalyst_during_Reaction_Insight_from_In_Situ_XRS/24981961

الاتاحة: https://doi.org/10.1021/acscatal.3c05563.s001
https://figshare.com/articles/journal_contribution/Evolution_of_Low_Z_Elements_in_a_Ni_MgFeAlO_sub_4_sub_Catalyst_during_Reaction_Insight_from_In_Situ_XRS/24981961

المؤلفون: Josene M. Toldo, Rafael S. Mattos, Max Pinheiro, Saikat Mukherjee, Mario Barbatti

مصطلحات موضوعية: Biophysics, Biotechnology, Cancer, Space Science, Biological Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, protonated schiff base, semiempirical vector direction, nonadiabatic coupling vectors, best adjustment option, gradient difference direction, surface hopping dynamics, gradient difference, nonadiabatic coupling, momentum direction, surface hopping, excellent option, velocity adjustment, nonadiabatic dynamics, adjustment approach, velocity adjusted, topography near, reaction yields, population decay, less crucial, different sets, conventional algorithm, conical intersections

Relation: https://figshare.com/articles/journal_contribution/Recommendations_for_Velocity_Adjustment_in_Surface_Hopping/24986089

الاتاحة: https://doi.org/10.1021/acs.jctc.3c01159.s001
https://figshare.com/articles/journal_contribution/Recommendations_for_Velocity_Adjustment_in_Surface_Hopping/24986089

المؤلفون: Zhizhen Zhang, Alessandro Sangion, Shenghong Wang, Todd Gouin, Trevor Brown, Jon A. Arnot, Li Li

مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Developmental Biology, Inorganic Chemistry, Chemical Sciences not elsewhere classified, range transport potential, predictive tool ’, academic chemical inventories, chemicals containing fluorine, commonly used qsprs, organic chemicals registered, limited ad coverage, chemical space covered, chemicals registered, predicted chemical, chemical assessments, ad coverage, training chemicals, chemicals studied, chemicals depends, warrants knowledge, structural features, significant number, semiempirical relationships, reactivity properties, often predicted, nonionizable ones, least one, findings show

Relation: https://figshare.com/articles/journal_contribution/Chemical_Space_Covered_by_Applicability_Domains_of_Quantitative_Structure_Property_Relationships_and_Semiempirical_Relationships_in_Chemical_Assessments/25052703

الاتاحة: https://doi.org/10.1021/acs.est.3c05643.s001
https://figshare.com/articles/journal_contribution/Chemical_Space_Covered_by_Applicability_Domains_of_Quantitative_Structure_Property_Relationships_and_Semiempirical_Relationships_in_Chemical_Assessments/25052703

المؤلفون: Frédéric Célerse, Matthew D. Wodrich, Sergi Vela, Simone Gallarati, Raimon Fabregat, Veronika Juraskova, Clémence Corminboeuf

مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Biotechnology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, g ., peptides, free energy surfaces, defined building blocks, cost semiempirical baseline, computationally feasible route, based potentials structurally, based potentials capable, 457 nonequilibrium geometries, several known catalysts, predict catalytic behavior, conformationally diverse databases, organic compound composed, exemplary photoswitchable organocatalysts, photoswitchable catalysts, molecules composed, conformational behavior, organic fragments, organic compounds, thereby opening, results demonstrate, photoswitchable organocatalysts, like compounds

Relation: https://figshare.com/articles/journal_contribution/From_Organic_Fragments_to_Photoswitchable_Catalysts_The_OFF_ON_Structural_Repository_for_Transferable_Kernel-Based_Potentials/25152852

الاتاحة: https://doi.org/10.1021/acs.jcim.3c01953.s001
https://figshare.com/articles/journal_contribution/From_Organic_Fragments_to_Photoswitchable_Catalysts_The_OFF_ON_Structural_Repository_for_Transferable_Kernel-Based_Potentials/25152852

المؤلفون: Nieto-Alfonso, Sebastian, Puentes Díaz, Nicolás, Alí-Torres, Jorge

المصدر: Revista Facultad de Ciencias Básicas; Vol. 18 No. 2 (2022); 103 - 113 ; Revista Facultad de Ciencias Básicas; Vol. 18 Núm. 2 (2022); 103 - 113 ; 2500-5316 ; 1900-4699

مصطلحات موضوعية: virtual screening, semiempirical quantum mechanical methods, Alzheimer's disease, copper complexes, standard reduction potentials, Alzheimer’s Disease, triagem virtual, métodos quânticos mecânicos semiempíricos, Doença de Alzheimer, complexos de cobre, potenciais de redução padrão

وصف الملف: application/pdf

Relation: https://revistas.unimilitar.edu.co/index.php/rfcb/article/view/7200/5877; World Health Organization, “Dementia.” Accessed: Jan. 24, 2024. [Online]. Available: https://www.who.int/es/news-room/fact-sheets/detail/dementia; N. Puentes-Díaz, D. Chaparro, V. Reyes-Marquez, D. Morales-Morales, A. Flores-Gaspar, and J. Alí-Torres, “Computational Evaluation of the Potential Pharmacological Activity of Salen-Type Ligands in Alzheimer’s Disease. - Abstract - Europe PMC.” [Online], Jul. 2023. Available: https://europepmc.org/article/med/37483007; K. Pradhan et al., “Rhodamine-Based Metal Chelator: A Potent Inhibitor of Metal-Catalyzed Amyloid Toxicity,” ACS Omega, vol. 5, no. 30, pp. 18958–18967, Jul. 2020, https://www.academia.edu/84987536/Rhodamine_Based_Metal_Chelator_A_Potent_Inhibitor_of_Metal_Catalyzed_Amyloid_Toxicity; W. Zhang, J. Pei, and L. Lai, “Computational Multitarget Drug Design,” J Chem Inf Model, vol. 57, no. 3, pp. 403–412, Feb. 2017, https://www.sciencedirect.com/science/article/abs/pii/B9780323897754000109?via%3Dihub; T. Van Mourik, M. Bühl, and M. P. Gaigeot, “Density functional theory across chemistry, physics and biology,” Philos Trans A Math Phys Eng Sci, vol. 372, no. 2011, Mar. 2014, https://www.researchgate.net/publication/260154675_Density_functional_theory_across_chemistry_physics_and_biology_Introduction; “Semiempirical Extended Tight-Binding Program Package xtb,” https://github.com/grimme-lab/xtb; “Calculate Root-mean-square deviation (RMSD) of Two Molecules Using Rotation,” GitHub, https://github.com/charnley/rmsd, Version 1.5.1.; W. Kabsch, “A solution for the best rotation to relate two sets of vectors,” Acta Crystallographica Section A, vol. 32, no. 5, pp. 922–923, Sep. 1976, https://www.scienceopen.com/document?vid=5758c8be-538c-4946-91cc-f9f2267dc89b; D. Chaparro and J. Alí-Torres, “Assessment of the isodesmic method in the calculation of standard reduction potential of copper complexes,” J Mol Model, vol. 23, no. 10, Oct. 2017, https://link.springer.com/journal/894/volumes-and-issues/23-10; D. D. Wagman et al., “Erratum: The NBS tables of chemical thermodynamic properties. Selected values for inorganic and C1 and C2 organic substances in SI units [J. Phys. Chem. Ref. Data 11, Suppl. 2 (1982)],” J Phys Chem Ref Data, vol. 18, no. 4, pp. 1807–1812, Oct. 1989, https://nvlpubs.nist.gov/nistpubs/jres/125/jres.125.007.pdf; J. Alí-Torres, A. Mirats, J. D. Maréchal, L. Rodríguez-Santiago, and M. Sodupe, “Modeling Cu2+-Aβ complexes from computational approaches,” AIP Adv, vol. 5, no. 9, p. 92402, Sep. 2015, https://link.springer.com/book/10.1007/978-3-319-00560-7; A. L. Orjuela, F. Núñez-Zarur, and J. Alí-Torres, “A computational protocol for the calculation of the standard reduction potential of iron complexes: application to Fe2+/3+-Aβ model systems relevant to Alzheimer’s disease,” RSC Adv, vol. 12, no. 37, pp. 24077–24087, Aug. 2022, https://pubs.rsc.org/en/content/articlelanding/2022/ra/d2ra03907a; David L. Nelson. and Michael M. Cox, Lehninger - Principles of Biochemistry, Sexta Edición. New York: W.H. Freeman And Company, 2013. [Online]. Availablehttps://search.worldcat.org/es/title/Lehninger-principles-of-biochemistry/oclc/824794893; A. V. Onufriev and D. A. Case, “Generalized Born Implicit Solvent Models for Biomolecules,” Annu Rev Biophys, vol. 48, pp. 275–296, May 2019, https://www.annualreviews.org/content/journals/10.1146/annurev-biophys-052118-115325; Gorges, S. Grimme, and A. Hansen, “Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements – the HS13L benchmark set,” Physical Chemistry Chemical Physics, vol. 24, no. 47, pp. 28831–28843, Dec. 2022, https://pubs.rsc.org/en/content/articlelanding/2022/cp/d2cp04049b; M. Isegawa, F. Neese, and D. A. Pantazis, “Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches,” J Chem Theory Comput, vol. 12, no. 5, pp. 2272–2284, Apr. 2016, https://www.mdpi.com/1420-3049/22/4/577; https://revistas.unimilitar.edu.co/index.php/rfcb/article/view/7200

الاتاحة: https://revistas.unimilitar.edu.co/index.php/rfcb/article/view/7200

المؤلفون: David C. Williams, Neil Inala

مصطلحات موضوعية: Biophysics, Biochemistry, Genetics, Biotechnology, Computational Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, synthetic data sets, physically relevant representation, like molecules optimized, like molecule conformers, infer atom typing, classical force fields, cambridge structural database, informed generative model, based generative model, based methods, based generation, xtb method, taking advantage, semiempirical gfn2, recent advancements, protein databank, high accuracy, geometric parameters, experimental structures, deep learning, conformer sampling, conformer generation, bonded structure

Relation: https://figshare.com/articles/journal_contribution/Physics-Informed_Generative_Model_for_Drug-like_Molecule_Conformers/25415216

الاتاحة: https://doi.org/10.1021/acs.jcim.3c01816.s001

المؤلفون: Jeong Woo Jeon, Byongwoo Park, Yoon Ho Jang, Soo Hyung Lee, Sangmin Jeon, Janguk Han, Seung Kyu Ryoo, Kyung Do Kim, Sung Keun Shim, Sunwoo Cheong, Wonho Choi, Gwangsik Jeon, Sungjin Kim, Chanyoung Yoo, Joon-Kyu Han, Cheol Seong Hwang

مصطلحات موضوعية: Biophysics, Medicine, Molecular Biology, Neuroscience, Physiology, Space Science, Environmental Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, spiking neural networks, received considerable attention, ovonic threshold switch, oscillatory neural networks, neural networks due, energy efficiency compared, enabling complex tasks, device integration density, 400 ° c, vertically stackable ge, using semiempirical simulations, rapid switching speed, 6 , 4 , density neuromorphic hardware, neuromorphic computing, growing ge, computational speed, oscillators using

Relation: https://figshare.com/articles/journal_contribution/Vertically_Stackable_Ovonic_Threshold_Switch_Oscillator_Using_Atomic_Layer_Deposited_Ge_sub_0_6_sub_Se_sub_0_4_sub_Film_for_High-Density_Artificial_Neural_Networks/25423293

الاتاحة: https://doi.org/10.1021/acsami.3c18625.s001

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: Kohn, Julia Therese

المساهمون: Grimme, Stefan, Bredow, Thomas

مصطلحات موضوعية: organic electronics, OE, semiempirical, SQM, low-cost DFT, workflow, quantum chemistry, merocyanines, COFs, molecular machines, ddc:540

وصف الملف: application/pdf

Relation: info:eu-repo/semantics/altIdentifier/urn/urn:nbn:de:hbz:5-80672; https://hdl.handle.net/20.500.11811/12750

الاتاحة: https://hdl.handle.net/20.500.11811/12750