المؤلفون: Griffin M. Milligan, Ze-Fan Yao, Dmitri Leo Mesoza Cordova, Baixin Tong, Maxx Q. Arguilla

مصطلحات موضوعية: Biophysics, Medicine, Microbiology, Physiology, Ecology, Immunology, Space Science, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, walled carbon nanotubes, thereby opening opportunities, strong blue shift, provided qualitative insight, phase exfoliation methods, exhibit nascent physics, even lower dimensionalities, although established micromechanical, model system demonstrates, infrared band gap, 4 , 3 , 2 , 1d vdw crystal, interchain vdw interactions, 1d vdw crystals, emergent vdw solids, encapsulation within cnts, emergent band, n <, c <

العلاقة: https://figshare.com/articles/journal_contribution/Single_Quasi-1D_Chains_of_Sb_sub_2_sub_Se_sub_3_sub_Encapsulated_within_Carbon_Nanotubes/24983249Test

الإتاحة: https://doi.org/10.1021/acs.chemmater.3c02114.s001Test
https://figshare.com/articles/journal_contribution/Single_Quasi-1D_Chains_of_Sb_sub_2_sub_Se_sub_3_sub_Encapsulated_within_Carbon_Nanotubes/24983249Test

المؤلفون: Zhicheng Feng, Zhangke Lei, Yuanpeng Yao, Jianxin Liu, Bozhao Wu, Wengen Ouyang

مصطلحات موضوعية: Biophysics, Biochemistry, Biotechnology, Mental Health, Computational Biology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, various configurations involving, van der waals, step surface roughness, reference data sets, hexagonal boron nitride, developed force field, approximately 64 °, appropriately normed functional, anisotropic interfacial potential, anisotropic force field, >- bn undergoes, >- bn surface, >- bn samples, >- bn heterointerfaces, significant improvement achieved, anisotropic vdw interactions, accurately describing interactions, >- bn, empirically describing, accurately simulating, significant change, significant advancement, transport properties

العلاقة: https://figshare.com/articles/journal_contribution/Anisotropic_Interfacial_Force_Field_for_Interfaces_of_Water_with_Hexagonal_Boron_Nitride/24773157Test

الإتاحة: https://doi.org/10.1021/acs.langmuir.3c01612.s001Test
https://figshare.com/articles/journal_contribution/Anisotropic_Interfacial_Force_Field_for_Interfaces_of_Water_with_Hexagonal_Boron_Nitride/24773157Test

المؤلفون: Yujing Wei (1833331), Liang Li (46069), Julia E. Greenwald (8581542), Latha Venkataraman (1467175)

مصطلحات موضوعية: Biophysics, Biochemistry, Medicine, Cell Biology, Neuroscience, Biotechnology, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, Information Systems not elsewhere classified, van der waals, molecular geometry affects, marked bias dependence, modulated vdw interactions, molecule junctions understanding, molecule junctions experimentally, molecule level, applied bias, junctions formed, junction geometry, transformed conductances, mediated thorough, mechanically evolving, measured using, electronic properties, electrode separation, different frequency

العلاقة: https://figshare.com/articles/journal_contribution/Voltage-Modulated_van_der_Waals_Interaction_in_Single-Molecule_Junctions/21821182Test

الإتاحة: https://doi.org/10.1021/acs.nanolett.2c04098.s001Test

المؤلفون: Kamonpan Sanachai (8212488), Panupong Mahalapbutr (8212491), Vannajan Sanghiran Lee (750259), Thanyada Rungrotmongkol (791377), Supot Hannongbua (791381)

مصطلحات موضوعية: Biophysics, Biochemistry, Pharmacology, Biotechnology, Cancer, Infectious Diseases, Virology, Biological Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Information Systems not elsewhere classified, structural data obtained, rational drug design, obtained results revealed, key promising target, hydrogen bond formation, g ., thiazolopyridine, ethene, atom molecular dynamics, inhibitors interacting within, five studied inhibitors, five inhibitors derived, plpro active site, new plpro inhibitors, potent inhibitors, peptidomimetic inhibitors, based inhibitors, viral replication, vdw interactions, sudden increase

العلاقة: https://figshare.com/articles/journal_contribution/_i_In_Silico_i_Elucidation_of_Potent_Inhibitors_and_Rational_Drug_Design_against_SARS-CoV_2_Papain-like_Protease/17198828Test

الإتاحة: https://doi.org/10.1021/acs.jpcb.1c07060.s001Test

المؤلفون: Kacper Druzbicki (10188017), Rasmus Laven (10188603), Jeff Armstrong (7480377), Lorenzo Malavasi (10188609), Felix Fernandez-Alonso (7098986), Maths Karlsson (10188611)

مصطلحات موضوعية: Crystallography, Hybrid Organic-Inorganic Materials, Optical Materials, Organometallic Compounds, Computational Chemistry and Modeling, Spectroscopy (Organomet.), Theory - Organometallic, Photovoltaics, Physical and Chemical Properties, Spectroscopy (Physical Chem.), Structure, Thermodynamics (Physical Chem.), Materials Chemistry, Organometal Halide Perovskites, Inelastic Neutron Scattering Spectroscopy, Terahertz Spectroscopy Exploring Dynamics, MAPI, FAPI, Formamidinium Lead Iodide Perovskites, Methylammonium Lead Iodide, Ab Initio Modelling, CASTEP, CP2K, Solid-State DFT, VdW Interactions, Dispersion Corrections, Harmonic Lattice Dynamics, Lattice Dynamics, Phonon Calculations, Phonons

العلاقة: https://figshare.com/articles/preprint/Cation_Dynamics_and_Structural_Stabilization_in_Formamidinium_Lead_Iodide_Perovskites/14113427Test

الإتاحة: https://doi.org/10.26434/chemrxiv.14113427.v1Test

المؤلفون: Haiwu Zhang, B.Yu. Yavorsky, R.E. Cohen

المصدر: Molecules; Volume 24; Issue 3; Pages: 486

مصطلحات موضوعية: metallocenes, DFT, vdW interactions, polarization, materials design

جغرافية الموضوع: agris

وصف الملف: application/pdf

العلاقة: Physical Chemistry; https://dx.doi.org/10.3390/molecules24030486Test

الإتاحة: https://doi.org/10.3390/molecules24030486Test

المؤلفون: Albert Bruix, Rubicelia Vargas, Jorge Garza, Joana Avelar

المصدر: Avelar, J, Bruix, A, Garza, J & Vargas, R 2019, ' van der Waals exchange-correlation functionals over bulk and surface properties of transition metals ', Journal of Physics: Condensed Matter, vol. 31, no. 31, 315501 . https://doi.org/10.1088/1361-648X/ab18eaTest

مصطلحات موضوعية: Electron density, energy surface of metals, Materials science, ADSORPTION, ENERGIES, Thermodynamics, 02 engineering and technology, Cubic crystal system, 01 natural sciences, London dispersion force, transition metals, symbols.namesake, Lattice constant, Transition metal, Lattice (order), 0103 physical sciences, Physics::Atomic and Molecular Clusters, General Materials Science, 010306 general physics, electronic properties of solids, catalysis, 021001 nanoscience & nanotechnology, Condensed Matter Physics, GENERALIZED GRADIENT APPROXIMATION, THERMOCHEMISTRY, exchange-correlation functionals, DENSITY, vdW interactions, symbols, Density functional theory, ACCURATE, van der Waals force, 0210 nano-technology

الوصول الحر: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3c3a3ce1ad61bbdcfa6123adeeaafd9eTest
https://pure.au.dk/portal/da/publications/van-der-waals-exchangecorrelation-functionals-over-bulk-and-surface-properties-of-transition-metalsTest(3a60b30d-355a-4e68-aea2-b9b4d08184f2).html

المؤلفون: Huang Xu, Liang Wentao, Zhang Sulin

المصدر: Nanoscale Research Letters, Vol 6, Iss 1, p 53 (2011)

مصطلحات موضوعية: Carbon nanotubes, Radial corrugation, Quasi-continuum, vdW interactions, Materials of engineering and construction. Mechanics of materials, TA401-492

العلاقة: http://www.nanoscalereslett.com/content/6/1/53Test; https://doaj.org/toc/1931-7573Test; https://doaj.org/toc/1556-276XTest; https://doaj.org/article/c347748d80d645b3af53aeff91721857Test

الإتاحة: https://doaj.org/article/c347748d80d645b3af53aeff91721857Test

المؤلفون: Avelar, Joana, Bruix, Albert, Garza, Jorge, Vargas, Rubicelia

المصدر: Avelar , J , Bruix , A , Garza , J & Vargas , R 2019 , ' van der Waals exchange-correlation functionals over bulk and surface properties of transition metals ' , Journal of Physics: Condensed Matter , vol. 31 , no. 31 , 315501 . https://doi.org/10.1088/1361-648X/ab18eaTest

مصطلحات موضوعية: transition metals, exchange-correlation functionals, electronic properties of solids, energy surface of metals, catalysis, vdW interactions, GENERALIZED GRADIENT APPROXIMATION, DENSITY, ACCURATE, THERMOCHEMISTRY, ADSORPTION, ENERGIES

العلاقة: https://pure.au.dk/portal/en/publications/3a60b30d-355a-4e68-aea2-b9b4d08184f2Test

الإتاحة: https://doi.org/10.1088/1361-648X/ab18eaTest
https://pure.au.dk/portal/en/publications/3a60b30d-355a-4e68-aea2-b9b4d08184f2Test

المؤلفون: Ricci, Matteo

المساهمون: Ambrosetti, Alberto, Silvestrelli, Pier Luigi

مصطلحات موضوعية: DFT, ab initio, quantum mechanics, quantum chemistry, vdW interactions, Settore FIS/03 - Fisica della Materia

وصف الملف: application/pdf

العلاقة: Scuola di Scienze; FISICA; 2019-09-06; 64; http://hdl.handle.net/20.500.12608/24304Test

الإتاحة: https://doi.org/20.500.12608/24304Test
https://hdl.handle.net/20.500.12608/24304Test