المؤلفون: Martínez-Ratón, Yuri, Velasco Caravaca, Enrique

المساهمون: UAM. Departamento de Física Teórica de la Materia Condensada

مصطلحات موضوعية: Density Functional Theory Studies, Different Densities, Elongated Particles, Orientational Orderings, Particle Geometries, Particle Shape, Scaled-Particle Theories, Third Virial Coefficients, Molecular Dynamics, Berne, Liquid Crystals, Física

وصف الملف: application/pdf

العلاقة: Physical Review E - Statistical, nonlinear, biological, and soft matter physics; https://doi.org/10.1103/PhysRevE.102.052128Test; Gobierno de España. FIS2017-86007-C3-1-P; Gobierno de España. PGC2018-096606-B-I00; Physical Review E 102.5 (2020): 052128; 2470-0045 (print); 2470-0053 (online); http://hdl.handle.net/10486/703879Test; 052128-1; 052128-15; 102

الإتاحة: https://doi.org/10.1103/PhysRevE.102.052128Test
http://hdl.handle.net/10486/703879Test

المؤلفون: Shouwei Zhang (1554022), Jinghua Guo (1317423), Weijie Zhang (145595), Huihui Gao (2216356), Jinzhao Huang (4231837), Gang Chen (107840), Xijin Xu (397427)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Sociology, Space Science, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, CNNS, vacancy, Z-scheme charge transfer pathway, mol, OV, hydrogen production rate, g-C 3 N 4 nanosheets, oxygen vacancies form impurity ener., band structure, defect, light response range, DFT, 2 D nanosheets, Density Functional Theory Studies E., calculation, site, nm, Photocatalytic Hydrogen Evolution, CeO 2 nanodots, dopant, 0 D nanodots, photogenerated carrier dynamics

العلاقة: https://figshare.com/articles/journal_contribution/Dopant_and_Defect_Doubly_Modified_CeO_sub_2_sub_g_C_sub_3_sub_N_sub_4_sub_Nanosheets_as_0D_2D_Z_Scheme_Heterojunctions_for_Photocatalytic_Hydrogen_Evolution_Experimental_and_Density_Functional_Theory_Studies/15207123Test

الإتاحة: https://doi.org/10.1021/acssuschemeng.1c03683.s001Test

المؤلفون: Tao Jing (446315), Dongmei Liang (178067), Mingsen Deng (511546), Shaohong Cai (9159228), Xiaosi Qi (2351302)

مصطلحات موضوعية: Biochemistry, Molecular Biology, Physiology, Evolutionary Biology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Ni, oxygen evolution reaction, Reduction Single-atom catalysts, high-activity bifunctional electroc., energy applications, Heteroatom-Doped Graphene-like GaN ., HO, HOO, adsorption strength, electrocatalytic properties, Density Functional Theory Studies, oxygen reduction reaction, TM atom d-band centers, OER, ORR, design high-activity SACs, Oxygen Evolution

العلاقة: https://figshare.com/articles/journal_contribution/Density_Functional_Theory_Studies_of_Heteroatom-Doped_Graphene-like_GaN_Monolayers_as_Electrocatalysts_for_Oxygen_Evolution_and_Reduction/14896478Test

الإتاحة: https://doi.org/10.1021/acsanm.1c01119.s001Test

المؤلفون: Enrique Guerrero (10954891), Rijan Karkee (10954894), David A. Strubbe (9739299)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Cell Biology, Biotechnology, Immunology, Developmental Biology, Cancer, Infectious Diseases, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Raman, density, Density Functional Theory Studies N., bulk Ni-doped MoS 2, MoS 2, bulk Ni-doped 2 H-MoS 2, formation, shift, doping, function, Ni-Doped MoS 2, interlayer covalent bonds, site, Convex hull analysis, phase

العلاقة: https://figshare.com/articles/journal_contribution/Phase_Stability_and_Raman_IR_Signatures_of_Ni-Doped_MoS_sub_2_sub_from_Density_Functional_Theory_Studies/14766184Test

الإتاحة: https://doi.org/10.1021/acs.jpcc.1c02974.s003Test

المؤلفون: Samuel Bertolini (1471510), Timo Jacob (1932886)

مصطلحات موضوعية: Biophysics, Biochemistry, Microbiology, Computational Biology, Environmental Sciences not elsewhere classified, Astronomical and Space Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, polysulfide, PS, Cathode Host Material, electrolyte, sulfur, lithium, polyacrylonitrile, polymer backbone, Density Functional Theory Studies, LiTFSI, SPAN, host material

العلاقة: https://figshare.com/articles/journal_contribution/Density_Functional_Theory_Studies_on_Sulfur_Polyacrylonitrile_as_a_Cathode_Host_Material_for_Lithium_Sulfur_Batteries/14352049Test

الإتاحة: https://doi.org/10.1021/acsomega.0c06240.s001Test

المؤلفون: Lin Zhang (8926), Bin Wang (30851), Yaqi Zhao (397321), Min Pu (443095), Shubin Liu (1262169), Ming Lei (161082)

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Sociology, Environmental Sciences not elsewhere classified, Astronomical and Space Sciences not elsewhere classified, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, allylic alcohol isomerization, IPA, Density Functional Theory Studies A., allylic alcohols, metal cations, TM, Isomerize Allylic Alcohols, DFT, ITA, KOH, substituents R 1, mechanism, MCA

العلاقة: https://figshare.com/articles/journal_contribution/Using_Bases_as_Initiators_to_Isomerize_Allylic_Alcohols_Insights_from_Density_Functional_Theory_Studies/14224288Test

الإتاحة: https://doi.org/10.1021/acs.jpca.1c00404.s001Test

المؤلفون: Colavita, Paula, Garcia Melchor, Max

مصطلحات موضوعية: Neurotransmitter dopamine, Electrode materials, Voltammetry, Carbon nanostructure, Surface chemistry, Electrodes, Anodisation, X-Ray Photoelectron Spectroscopy, Density functional theory studies, Non-covalent interactions, Nanoscience & Materials

العلاقة: Electrochimica Acta; 304; Behan, J. A.; Grajkowski, F.; Jayasundara, D. R.; Vilella-Arribas, L.; García-Melchor, M.; Colavita, P. E., Influence of carbon nanostructure and oxygen moieties on dopamine adsorption and charge transfer kinetics at glassy carbon surfaces, Electrochimica Acta, 304, 2019, 221 - 230; Y; http://hdl.handle.net/2262/89287Test; http://people.tcd.ie/colavitpTest; http://people.tcd.ie/garciammTest; 200330; https://doi.org/10.1016/j.electacta.2019.02.103Test; https://www.sciencedirect.com/science/article/pii/S001346861930369XTest; orcid:0000-0003-1008-2874

الإتاحة: https://doi.org/10.1016/j.electacta.2019.02.103Test
http://hdl.handle.net/2262/89287Test
http://people.tcd.ie/colavitpTest
http://people.tcd.ie/garciammTest
https://www.sciencedirect.com/science/article/pii/S001346861930369XTest

المؤلفون: Acar, N., Sener, S., Dumludag, F.

مصطلحات موضوعية: Density Functional Theory, Conductivity, Electrical properties, Metallophthalocyanine, Temperature sensor, Thiocarbohydrazide, Activation energy, Chemical bonds, Cobalt compounds, Electronic properties, Hydrazine, Temperature sensors, Benzylidene, Density functional theory studies, Density-functional-theory, Metallophthalocyanines, Phthalonitriles, Structural and electronic properties, Synthesised, Theory computation

العلاقة: Polyhedron; Diğer; https://hdl.handle.net/11454/92769Test; https://doi.org/10.1016/j.poly.2023.116738Test; 247

الإتاحة: https://doi.org/10.1016/j.poly.2023.116738Test
https://hdl.handle.net/11454/92769Test

المؤلفون: Acelas N.Y., Flórez E.

المصدر: Journal of Physics: Conference Series

مصطلحات موضوعية: Adsorption, Chemicals removal (water treatment), Computation theory, Density functional theory, Engineering research, Environmental Protection Agency, Gibbs free energy, Hydraulic servomechanisms, Iron oxides, pH effects, Potable water, Adsorption energies, Bidentate complexes, Density functional theory studies, Drinking water standards, Environmental transport, Industrial wastewaters, Molecular geometries, Solid/liquid interfaces, Chromium compounds

العلاقة: https://www.scopus.com/inward/record.uri?eid=2-s2.0-85071067978&doi=10.1088%2f1742-6596%2f1247%2f1%2f012051&partnerID=40&md5=a02e925f250c431fde570bfcfef245b8Test; 1247; Mamun, A.A., Morita, M., Matsuoka, M., Tokoro, C., Sorption mechanisms of chromate with coprecipitated ferrihydrite in aqueous solution (2017) J. Hazard. Mater., 334, pp. 142-149; Sari, T.K., Takahashi, F., Jin, J., Zein, R., Munaf, E., Electrochemical Determination of Chromium(VI) in River Water with Gold Nanoparticles-Graphene Nanocomposites Modified Electrodes (2018) Anal. Sci., 34 (2), pp. 155-160; Agency, U.S.E.P., Edition of the Drinking Water Standards and Health Advisories Tables (2018) United States Environmental Protection Agency: Washington, DC, USA; Johnston, C.P., Chrysochoou, M., Mechanisms of chromate adsorption on hematite (2014) Geochim. Cosmochim. Acta, 138, pp. 146-157; Zhou, L., Zhang, G., Wang, M., Wang, D., Cai, D., Wu, Z., Efficient removal of hexavalent chromium from water and soil using magnetic ceramsite coated by functionalized nano carbon spheres (2018) Chem. Eng. J., 334, pp. 400-409; Sharma, A., Thakur, K.K., Mehta, P., Pathania, D., Efficient adsorption of chlorpheniramine and hexavalent chromium (Cr(VI)) from water system using agronomic waste material (2018) Sustainable Chem. Pharm., 9, pp. 1-11; Acelas, N.Y., Hadad, C., Restrepo, A., Ibarguen, C., Flórez, E., Adsorption of Nitrate and Bicarbonate on Fe-(Hydr)oxide (2017) Inor. Chem., 56 (9), pp. 5455-5464; Burakov, A.E., Galunin, E.V., Burakova, I.V., Kucherova, A.E., Agarwal, S., Tkachev, A.G., Gupta, V.K., Adsorption of heavy metals on conventional and nanostructured materials for wastewater treatment purposes: A review (2018) Ecotoxicol. Environ. Saf., 148, pp. 702-712; Vilardi, G., Ochando-Pulido, J.M., Verdone, N., Stoller, M., Di Palma, L., On the removal of hexavalent chromium by olive stones coated by iron-based nanoparticles: Equilibrium study and chromium recovery (2018) J. Cleaner Prod., 190, pp. 200-210; Jin, X., Liu, Y., Tan, J., Owens, G., Chen, Z., Removal of Cr(VI) from aqueous solutions via reduction and absorption by green synthesized iron nanoparticles (2018) J. Cleaner Prod., 176, pp. 929-936; Acelas, N.Y., Martin, B.D., López, D., Jefferson, B., Selective removal of phosphate from wastewater using hydrated metal oxides dispersed within anionic exchange media (2015) Chemosphere, 119, pp. 1353-1360; Acelas, N.Y., Flórez, E., Theoretical study of phosphate adsorption from wastewater using Al-(hydr)oxide (2017) Desalin. Water Treat, 60, pp. 88-105; Castro, L., Blázquez, M.L., González, F., Muñoz, J.A., Ballester, A., Heavy metal adsorption using biogenic iron compounds (2018) Hydrometallurgy, 179, pp. 44-51; Johnston, C.P., Chrysochoou, M., Mechanisms of chromate adsorption on boehmite (2015) J. Hazard. Mater., 281, pp. 56-63; Vilela, P.B., Dalalibera, A., Duminelli, E.C., Becegato, V.A., Paulino, A.T., Adsorption and removal of chromium (VI) contained in aqueous solutions using a chitosan-based hydrogel (2018) Environ Sci Pollut Res Int, pp. 1-9; Derdour, K., Bouchelta, C., Khorief Naser-Eddine, A., Medjram, M.S., Magri, P., Removal of Cr(VI) from aqueous solutions by using activated carbon supported iron catalysts as efficient adsorbents (2018) World Journal of Engineering, 15, pp. 3-13; Johnston, C.P., Chrysochoou, M., Investigation of Chromate Coordination on Ferrihydrite by in Situ ATR-FTIR Spectroscopy and Theoretical Frequency Calculations (2012) Environ. Sci. Technol, 46 (11), pp. 5851-5858; Adamescu, A., Hamilton, I.P., Al-Abadleh, H.A., Density Functional Theory Calculations on the Complexation of p-Arsanilic Acid with Hydrated Iron Oxide Clusters: Structures, Reaction Energies, and Transition States (2014) J. Phys. Chem. A, 118 (30), pp. 5667-5679; Pérez, J.F., Restrepo, A., (2008) ASCEC V-02, Annealing Simulado Con Energiá Cuántica, Property, Development and Implementation, , (Medellin, Colombia: Theoretical Chemical Physics Group, UdeA); Frisch, M.J., (2009) Gaussian 09 I.W. Revision D.01, , ed C Gaussian; Guesmi, H., Tielens, F., Chromium Oxide Species Supported on Silica: A Representative Periodic DFT Model (2012) J. Phys.Chem C, 116 (1), pp. 994-1001; Veselská, V., Fajgar, R., ?íhalová, S., Bolanz, R.M., Göttlicher, J., Steininger, R., Siddique, J.A., Komárek, M., Chromate adsorption on selected soil minerals: Surface complexation modeling coupled with spectroscopic investigation (2016) J. Hazard. Mater, 318, pp. 433-442; Yin, S., Ellis, D.E., DFT studies of Cr(VI) complex adsorption on hydroxylated hematite (1102) surfaces (2009) Surf. Sci., 603 (4), pp. 736-746; Fendorf, S., Eick, M.J., Grossl, P., Sparks, D.L., Arsenate and Chromate Retention Mechanisms on Goethite. 1. Surface Structure (1997) Environ. Sci. Technol, 31 (2), pp. 315-320; Dzombak, D.A., Morel, F., Surface Complexation Modeling: Hydrous Ferric Oxide (1990) Ed. JW Sons, pp. 325-400; Xie, J., Gu, X., Tong, F., Zhao, Y., Tan, Y., Surface complexation modeling of Cr(VI) adsorption at the goethite-water interface (2015) J. Colloid Interface Sci 455, 455, pp. 55-62; http://hdl.handle.net/11407/5795Test

الإتاحة: https://doi.org/10.1088/1742-6596/1247/1/012051Test
http://hdl.handle.net/11407/5795Test

المؤلفون: Animasaun, Babatunde N

المصدر: Chemistry Theses

مصطلحات موضوعية: Squaraine dyes, Synthesis, Dicyanomethylene squaraine dyes, Photophysical properties, in vivo imaging, Biodistribution studies, Density functional theory studies

وصف الملف: application/pdf

العلاقة: https://scholarworks.gsu.edu/chemistry_theses/150Test; https://scholarworks.gsu.edu/context/chemistry_theses/article/1155/viewcontent/animasaun_babatunde_n_202105_ms.pdfTest

الإتاحة: https://doi.org/10.57709/24077674Test
https://scholarworks.gsu.edu/chemistry_theses/150Test
https://scholarworks.gsu.edu/context/chemistry_theses/article/1155/viewcontent/animasaun_babatunde_n_202105_ms.pdfTest