A computational study of Na behavior on graphene
Keywords: وناروالس; Graphene; Diffusion; Na-ion battery; DFT; van der Waals;
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Atomic scale insights into ethanol oxidation on Pt, Pd and Au metallic nanofilms: A DFT with van der Waals interactions
Keywords: وناروالس; Density functional calculations; Metallic nanofilms; Chemisorption; van der Waals; Ethanol oxidation;
Walking-like diffusion of two-footed asymmetric aromatic adsorbates on Pt(111)
Keywords: وناروالس; Platinum; Diffusion; Aromatic adsorbates; Density functional theory; Van der Waals; Scanning tunneling microscopy;
van der Waals corrected DFT study of high coverage benzene adsorptions on Si(100) surface and STM simulations
Keywords: وناروالس; van der Waals; Benzene; C-defect; Si(100); Coverage; STM;
Infrared spectra of the NeC2D4 and ArC2D4 complexes
Keywords: وناروالس; Ethylene; Argon; Neon; Infrared spectrum; Dimer; van der Waals; Supersonic jet;
Influence of the geometrical properties of the carbon nanotubes on the interfacial behavior of epoxy/CNT composites: A molecular modelling approach
Keywords: وناروالس; AFM; atomic force microscope; CNT; carbon nanotube; DWCNT; double walled carbon nanotube; FEM; finite elements method; IFSS; interfacial shear strength; MD; molecular dynamics; MM; molecular mechanics; MS5.0; Materials studio 5.0; MWCNT; multiwalled carbo
Fine DNA structure revealed by constant height frequency modulation AFM imaging
Keywords: وناروالس; FM-AFM; DNA; Frequency shift maps; Van der Waals; High resolution; Constant height;
Contribution of interfacial electrostriction in surface tension
Keywords: وناروالس; Surface tension; Electrostriction; Liquid–vapor interface; Van der Waals
Determination of Hamaker constants of polymeric nanoparticles in organic solvents by asymmetrical flow field-flow fractionation
Keywords: وناروالس; Hamaker constant; Asymmetrical flow field flow fractionation; Lifshitz; Van der Waals; London; Thermodynamic; Interaction
Numerical modelling of coupled heat and momentum transfer in a porous medium saturated by a supercritical fluid
Keywords: وناروالس; Porous; Supercritical; Finite volume; Darcy; Van der waals; Numerical
Radial breathing mode frequencies of carbon nanotubes for determination of their diameters
Keywords: وناروالس; Lennard–Jones potential; Radial breathing mode frequency; Triple-elastic thin shell theory; Triple-walled carbon nanotube; van der Waals
Influence of size effect and elastic boundary condition on the pull-in instability of nano-scale cantilever beams immersed in liquid electrolytes
Keywords: وناروالس; Liquid electrolytes; Size effect; Electrochemical force; van der Waals; Pull-in instability; Adomian decomposition
Main group coordination chemistry at low temperatures: A review of matrix isolated Group 12 to Group 18 complexes
Keywords: وناروالس; Matrix isolation; Coordination complexes; Lewis acid–base; Donor–acceptor; Charge transfer; van der Waals
Infrared spectra of rare gas-carbon disulfide complexes: He-CS2, Ne-CS2, and Ar-CS2
Keywords: وناروالس; Carbon disulfide; Spectrum; Dimer; van der Waals; Infrared; Supersonic jet;
The microwave spectra of the weakly bound complex between carbon monoxide and cyanoacetylene, OC HCCCN
Keywords: وناروالس; Carbon monoxide; Cyanoacetylene; FTMW; Microwave; Spectra; van der Waals;
Infrared spectra of acetylene-water complexes: C2D2-H2O, C2D2-HDO, and C2D2-D2O
Keywords: وناروالس; Acetylene-water complex; Infrared; Dimer; Jet spectroscopy; High resolution; Van der Waals;
Inelastic transitions of atoms and molecules induced by van der Waals interaction with a surface
Keywords: وناروالس; Surface; Inelastic; Transitions; Van der Waals; Zeeman;
Physisorption to chemisorption transition of NO2 on graphene induced by the interplay of SiO2 substrate and van der Waals forces: A first principles study
Keywords: وناروالس; Graphene; Adsorption; Substrate effect; Van der Waals; Density-functional theory;
Analysis of nonlinear forced vibration of multi-layered graphene sheets
Keywords: وناروالس; Multi-layered graphene sheets; Nonlinear forced vibration; van der Waals
Infrared spectra of the Ne2-N2O, Ar2-N2O trimers
Keywords: وناروالس; Argon; Neon; Nitrous oxide; Spectrum; Dimer; Trimer; van der Waals;
Wannier functions approach to van der Waals interactions in ABINIT
Keywords: وناروالس; Density functional theory; Van der Waals; Wannier functions
Analytical and numerical computations of the van der Waals force in complex geometries: Application to the filtration of colloidal particles
Keywords: وناروالس; Van der Waals; Analytical; DLVO; Filtration; Colloid; Sphere; Pore; Numerical; Computation; Adaptive mesh
Evaluation of DLVO interaction between a sphere and a cylinder
Keywords: وناروالس; Surface element integration; DLVO; Van der Waals; Electrostatic double layer; Sphere–cylinder; Derjaguin approximation; Hamaker's approach
Testing the ability of various equations of state to reproduce high-pressure isotherm crossings in the (α, P) plane
Keywords: وناروالس; Isotherm crossing; Isotherm intersection; Isobaric expansivity; Repulsive forces; Carnahan–Starling; PC-SAFT; Cubic equations; Peng–Robinson; Soave–Redlich–Kwong; Van der Waals
The weakly-bound CO2-acetylene complex: Fundamental and torsional combination band in the CO2ν3 region
Keywords: وناروالس; Carbon dioxide; Acetylene; Spectrum; Dimer; van der Waals; Infrared; Supersonic jet;
Transiciones de fase fuera del equilibrio en fluidos complejos
Keywords: وناروالس; complex fluids; non-equilibrium phase transitions; rheology; rheological modeling; van der Waals;
Infrared spectra of acetylene dimers and acetylene-nitrogen: (DCCD)2, H-bonded DCCD-HCCH, and DCCD-NN in the 4.1 μm region
Keywords: وناروالس; Acetylene; Spectrum; Dimer; van der Waals; Infrared; Supersonic jet; C2D2-N2 complex;
Vanadium pentoxide (V2O5): A van der Waals density functional study
Keywords: وناروالس; Density functional theory; van der Waals; Crystal binding; Oxide; Exchange functionals
Molecular architecture of mouse activating NKR-P1 receptors
Keywords: وناروالس; Clr; C-type lectin receptor; CTLD; C-type lectin like domain; DLS; dynamic light scattering; DSC; differential scanning calorimetry; DTT; dithiothreitol; EDC; 1-ethyl-3-(3â²-dimethylaminopropyl) carbodiimide; FT-MS; Fourier-transform mass spectrometry; I
UV-A and UV-C induced photolytic and photocatalytic degradation of aqueous ciprofloxacin and moxifloxacin: Reaction kinetics and role of adsorption
Keywords: وناروالس; AOP; advanced oxidation process; CIP; ciprofloxacin; CB; conduction band; DDD; defined daily dose; ESAC; European Surveillance of Antimicrobial Consumption; HPLC; high pressure liquid chromatography; ISC; inter system crossing; FQ; fluoroquinolone; MOX; m
Brazilian propolis-derived components inhibit TNF-α-mediated downregulation of adiponectin expression via different mechanisms in 3T3-L1 adipocytes
Keywords: وناروالس; aP2; adipocyte fatty acid-binding protein 4; EMM; molecular mechanics energy; FBS; fetal bovine serum; JNK; c-Jun-NH2-terminal kinase; MAPK; mitogen-activated protein kinase; MKK; mitogen-activated protein kinase kinase; MM-PBSA; molecular mechanics Poiss
Synergy between iono-covalent bonds and van der Waals interactions in SAMs formation: A first-principles study of adsorption of carboxylic acids on the Zn–ZnO(0 0 0 1) surface
Keywords: وناروالس; DFT; Carboxylic acid; ZnO; Green coating; Dispersion correction; van der Waals; Self-assembled monolayers; Acid–base reaction; Inner sphere adsorption
Synthesis, biological evaluation and 3D-QSAR studies of 3-keto salicylic acid chalcones and related amides as novel HIV-1 integrase inhibitors
Keywords: وناروالس; HIV; human immunodeficiency virus; ST; strand transfer; FDA; food and drug administration; 3D-QSAR; three dimensional quantitative structure activity relationship; CoMFA; comparitive molecular field analysis; CoMSIA; comparative molecular similarity analy
The legacy of Johannes Diderik van der Waals, a hundred years after his Nobel Prize for physics
Keywords: وناروالس; van der Waals; Equations of state; Nobel prize; Mixing rules; Corresponding state principle
Molecular dynamic investigation of mechanical properties of armchair and zigzag double-walled carbon nanotubes under various loading conditions
Keywords: وناروالس; Molecular dynamic simulation (MDS); Chirality; Van der Waals; Young's modulus; Double-walled carbon nanotube (DWCNT)
The generalized van der Waals partition function as a basis for excess free energy models
Keywords: وناروالس; Activity coefficients; Excess free energy; Van der Waals; Thermodynamic models
Hexadecane/air partitioning coefficients of multifunctional compounds: Experimental data and modeling
Keywords: وناروالس; Hexadecane/air; Van der Waals; LSER; Multifunctional; Pesticides; Hormones; Phthalates; Pharmaceuticals; QSAR; Quantum mechanical; SPARC; COSMOtherm; ABSOLVE
A diffuse-interface approach to two-phase isothermal flow of a Van der Waals fluid near the critical point
Keywords: وناروالس; Diffuse interface; Critical point; Korteweg tensor; Van der Waals
The vdW EoS hundred years later, yet younger than before. Application to the phase equilibria modeling of food-type systems for a green technology
Keywords: وناروالس; Phase equilibria; Thermodynamic modeling; van der Waals; Food products; Biomolecules
Equations of state: From the ideas of van der Waals to association theories
Keywords: وناروالس; Phase equilibria; van der Waals; Cubic equations of state; Excess Gibbs energy equations; Mixing rules; Asymmetric mixtures; Associating fluids; SAFT; CPA; NRHB
Critical comparison of molecular mixing and interaction models for liquids, solutions and mixtures
Keywords: وناروالس; Solubility parameter; Cohesive energy density; Exchange energy density; Interaction parameter; Work of adhesion; Work of spreading; Hamaker constant; Dispersive; Polar; Lifshitz; van der Waals; Dipolar; Hydrogen bond; Acid; Base; Total; Interaction; Hilde
A model for the stabilization of atomic hydrogen centers in borate glasses
Keywords: وناروالس; Barium aluminoborate glasses; Atomic hydrogen; Decay kinetics; van der Waals;
The effect of substitution of Phe181 and Phe182 with Ala on activity, substrate specificity and stabilization of substrate at the active site of Bacillus thermocatenulatus lipase
Keywords: وناروالس; Bacillus thermocatenulatus; Lipase; Lid; Steric hindrance; van der Waals; Site-directed mutagenesis
On the development of an effective model potential to describe water interaction in neutral and ionic clusters
Keywords: وناروالس; Van der Waals; Water interaction; Small clusters;
Spectral parameters and Hamaker constants of silicon hydride compounds and organic solvents
Keywords: وناروالس; Hamaker; Lifshitz; van der Waals; Cyclopentasilane; Cyclic silane; Liquid silicon; CPS; Polysilane
Molecular dynamics of d(CGCGAATTCGCG)2 complexed with netropsin and its minor groove methylating analog, Me-lex, using explicit and implicit water models
Keywords: وناروالس; Me-lex; {1-methyl-4-[1-methyl-4-[3-(methoxysulfonyl)-propanamido]pyrrole-2-carboxamido]pyrrole-2-carboxamido}-propane; 3-MeA; N3-methyladenine; vdW; van der Waals; GB; generalized born; QM; quantum mechanical; MD; molecular dynamics; Me-lex; Netropsin; Ge
Can cubic equations of state be recast in the virial form?
Keywords: وناروالس; Cubic equations of state; Virial expansion; Power series expansion; Van der Waals; Redlich–Kwong; Redlich–Kwong–Soave; Peng–Robinson; Schmidt–Wenzel
Automated NMR assignment and protein structure determination using sparse dipolar coupling constraints
Keywords: وناروالس; NMR; Nuclear Magnetic Resonance; ppm; parts per million; RMSD; mean square deviation; HSQC; heteronuclear single quantum coherence spectroscopy; NOE; Nuclear Overhauser Effect; RDC; residual dipolar coupling; PDB; Protein Data Bank; pol η; zinc finger do
Quantification of E. coli adhesion to polyamides and polystyrene with atomic force microscopy
Keywords: وناروالس; Adhesion; AFM; E. coli; Polyamide; Nylon; van der Waals; Intermolecular force; Hamaker constants; Polystyrene;
A density functional theory study of the α-olefin selectivity in Fischer–Tropsch synthesis
Keywords: وناروالس; Fischer–Tropsch; DFT; Co; α-Olefin selectivity; Van der Waals; Entropy