Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases.
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Van der Waals engineering of ferromagnetic semiconductor heterostructures for spin and valleytronics.Imaging and tuning molecular levels at the surface of a gated graphene device.Formamide reaction network in gas phase and solution via a unified theoretical approach: Toward a reconciliation of different prebiotic scenariosInfluence of NO and (NO)2 adsorption on the properties of Fe-N4 porphyrin-like graphene sheets.Densely-packed ZnTPPs Monolayer on the Rutile TiO2(110)-(1×1) Surface: Adsorption Behavior and Energy Level AlignmentRole of the Pinning Points in epitaxial Graphene Moiré Superstructures on the Pt(111) Surface.Formation of nucleobases in a Miller-Urey reducing atmosphere.Unveiling universal trends for the energy level alignment in organic/oxide interfaces.Spectroscopic characterization of the on-surface induced (cyclo)dehydrogenation of a N-heteroaromatic compound on noble metal surfaces.High-quality PVD graphene growth by fullerene decomposition on Cu foilsInterlayer interaction and relative vibrations of bilayer graphene.Deciphering Molecular Mechanisms of Interface Buildup and Stability in Porous Si/Eumelanin Hybrids.First-principles design of nanostructured hybrid photovoltaics based on layered transition metal phosphates.Adsorption and Coupling of 4-aminophenol on Pt(111) surfaces.Structure and binding in crystals of cagelike molecules: hexamine and platonic hydrocarbons.Barrier height formation in organic blends/metal interfaces: case of tetrathiafulvalene-tetracyanoquinodimethane/Au(111).Force-induced mechanical response of molecule-metal interfaces: molecular nanomechanics of propanethiolate self-assembled monolayers on Au(111).Easy methods to study the smart energetic TNT/CL-20 co-crystal.First-principles modeling of C60-Cr-graphene nanostructures for supporting metal clusters.Ab initio calculation of electronic charge mobility in metal-organic frameworks.Study of the inorganic substitution in a functionalized UiO-66 metal-organic framework.Van der Waals interactions in solids using the exchange-hole dipole moment model.Enhancing optical absorption of metal-organic frameworks for improved visible light photocatalysis.Structural and electronic properties of perylene from first principles calculations.A benchmark for non-covalent interactions in solids.Density functional theory of the CuA -like Cu2 S2 diamond core in Cu 2II(NGuaS)2 Cl2.Enhancing Van der Waals Interactions of Functionalized UiO-66 with Non-polar Adsorbates: The Unique Effect of para Hydroxyl Groups.Molecular Crystal Engineering: Tuning Organic Semiconductor from p-type to n-type by Adjusting Their Substitutional Symmetry.Extraordinary Separation of Acetylene-Containing Mixtures with Microporous Metal-Organic Frameworks with Open O Donor Sites and Tunable Robustness through Control of the Helical Chain Secondary Building Units.Spontaneous symmetry breaking on ordered, racemic monolayers of achiral theophylline: formation of unichiral stripes on Au(111).Ultrahigh and Selective SO2 Uptake in Inorganic Anion-Pillared Hybrid Porous Materials.The structure of N2 adsorbed on the rumpled NaCl(100) surface--a combined LEED and DFT-D study.Structural stability and uniformity of magnetic Pt13 nanoparticles in NaY zeolite.The mechanism of hydrogen uptake in [NiFe] hydrogenase: first-principles molecular dynamics investigation of a model compound.The mechanism for the stabilization and surfactant properties of epitaxial silicene.Proximity Effects in Bilayer Graphene on Monolayer WSe_{2}: Field-Effect Spin Valley Locking, Spin-Orbit Valve, and Spin Transistor.First-principles study on equation of states and electronic structures of shock compressed Ar up to warm dense regime.A density functional theory study of structural, mechanical and electronic properties of crystalline phosphorus pentoxide.Stereoselective photopolymerization of tetraphenylporphyrin derivatives on Ag(110) at the sub-monolayer level.Crystal structure of 5,6-bis(9H-carbazol-9-yl)benzo[c][1,2,5]thiadiazole: distortion from a hypothetical higher-symmetry structure.
P2860
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P2860
Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases.
description
2009 nî lūn-bûn
@nan
2009年の論文
@ja
2009年学术文章
@wuu
2009年学术文章
@zh-cn
2009年学术文章
@zh-hans
2009年学术文章
@zh-my
2009年学术文章
@zh-sg
2009年學術文章
@yue
2009年學術文章
@zh
2009年學術文章
@zh-hant
name
Role and effective treatment o ...... aphite crystals as test cases.
@en
Role and effective treatment o ...... aphite crystals as test cases.
@nl
type
label
Role and effective treatment o ...... aphite crystals as test cases.
@en
Role and effective treatment o ...... aphite crystals as test cases.
@nl
prefLabel
Role and effective treatment o ...... aphite crystals as test cases.
@en
Role and effective treatment o ...... aphite crystals as test cases.
@nl
P2093
P50
P356
P1476
Role and effective treatment o ...... aphite crystals as test cases.
@en
P2093
Maurizio Casarin
Mauro Sambi
Michele Pavone
P304
P356
10.1002/JCC.21112
P577
2009-04-01T00:00:00Z