Keywords: وناروالس; Van der Waals; Ether solvent; Metal sulfide; Co-intercalation; Layer structure;
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Keywords: وناروالس; QM/MM; quantum mechanics/molecular mechanics; XB; halogen bonding; X; halogen; D; donor group; A; acceptor group; ESP; electrostatic potential; HB; hydrogen bonding; PDB; protein data bank; DFT; density functional theory; RESP; restrained electrostatic po
Keywords: وناروالس; adc; 9,10-anthracenedicarboxylate; ANG; adsorbent natural gas; bdp; 1,4-benzenedipyrazolate; 4,4â²-bpy; 4,4â²-bipyridine; BTAC; benzene-1,3,5-β-acrylate; BTB; benzene-1,3,5-tribenzoate; BET; Brunauer-Emmett-Teller; bdc; 1,4-benzenedicarboxylate; BP
Keywords: وناروالس; DPI; Dry powder inhaler; CF; cystic fibrosis; COPD; chronic obstructive pulmonary disease; pMDIs; pressurized metered dose inhalers; TB; tuberculosis; VdW; Van der Waals; FPF; fine particle fraction; MMAD; mass median aerodynamic diameter; LPPs; large por
Keywords: وناروالس; Supercritical fluid; Isobutane; Natural convection; Heat transfer; Vertical cylinder; Reduced pressure; Reduced temperature; Redlich-Kwong; Van der Waals; Crank-Nicolson scheme;
Keywords: وناروالس; Van der Waals; Antimonene; Thermophotovoltaic cell; Density functional theory; Energy conversion efficiency;
Keywords: وناروالس; MD; molecular dynamics; VDW; van der Waals; VSD; ventricular septal defect; ANOVA; analysis of variance; PPO; protoporphyrinogen oxidase; NMR; nuclear magnetic resonance; TI; thermodynamic integration; NVT; constant number (N), volume (V), and temperature
Keywords: وناروالس; Ionic liquid; Non-ionic liquid; Van der Waals; Electrostatic;
Keywords: وناروالس; Roughness; Atomic Force Microscope; AFM; Adhesion; Van der Waals; Particle Adhesion;
Keywords: وناروالس; Shock-capturing methods; Real equation of state; Van der Waals; Nonconservative equations; Pressure oscillations;
Keywords: وناروالس; Ã
; Angstrom; AFM; atomic force microscopy; AMBER; Assisted Model Building and Energy Refinement R. Salomon-Ferrer, D.A. Case, R.C. Walker, An overview of the Amber biomolecular simulation package, WIREs Comput. Mol. Sci. 3 (2012) 198-210; BSA; Bovine s
Keywords: وناروالس; STM; Scanning tunneling microscopy; STS; Scanning tunneling spectroscopy; IETS; Inelastic electron tunneling spectroscopy; EELS; Electron energy loss spectroscopy; SFG; Sum-frequency generation spectroscopy; NMR; Nuclear magnetic resonance; XRD; X-ray dif
Keywords: وناروالس; ABACUS; acronym for A Backbone based Amino aCid Usage Survey; CPD; computational protein design; NMR; nuclear magnetic resonance; HSQC; heteronuclear single quantum coherence spectra; NOE; nuclear Overhauser enhancement; RDC; backbone residual dipolar cou
Keywords: وناروالس; Van der Waals; SAPT; Energy decomposition; Force field;
Keywords: وناروالس; Adhesion; Fracture; Hydrophilic bonding; Traction-separation relations; van der Waals; Capillary forces;
Keywords: وناروالس; Graphene; Nanostructures; Nanocomposites; Graphene-based materials; Energy storage; Energy conversion; AFC; alkaline fuel cell; AFM; atomic force microscopy; BET; Brunauer-Emmett-Teller; BHJ; bulk-heterojunction; CNT; carbon nanotube; CTAB; ctyltrimethyl
Keywords: وناروالس; AFM; atomic force microscopy; API; active pharmaceutical ingredient; CA; contact angle; CAB; adhesive-cohesive balance; COPD; chronic obstructive pulmonary disease; DMT; Derjaguin-Muller-Toporov; DPI; dry powder inhaler; FPF; fine particle fraction;
Keywords: وناروالس; Molecular dynamic simulations; Atomic separation; Carbon nanotubes; Van der Waals; Local buckling; Noble atoms;
Keywords: وناروالس; Van der Waals; Equation of state; Ionic liquid; Volumetric properties;
Keywords: وناروالس; NEMS; Casimir; van der Waals; Couple stress theory; Length-scale parameter; Pull-in voltage
Keywords: وناروالس; 0D; zero-dimensional; 1D; one-dimensional; 2D; two-dimensional; AC; alternating current; aCGNTs; aligned catalytically grown nanotubes; AFM; atomic force microscope; AGNTs; arc-grown nanotubes; APTS; 3-aminopropyltriethoxysilane; n; Avrami exponent; CNFs;
Keywords: وناروالس; TNFα; tumour necrosis factor-α; IL-1β; interleukin-1 β; IL-1F; interleukin-1 family; M-I; Mekler-Idlis; MRT; molecular recognition theory; DMSO; dimethylsulphoxide; COSY; correlation spectroscopy; NOE; nuclear Overhauser effect; NOESY; nuclear Ove
Keywords: وناروالس; 2D; two-dimensional; ARPES; angle-resolved photoemission spectroscopy; An-CH3; 9,10-dimethylanthracene; An-Br; 9,10-dibromoanthracene; AIE; aggregation induced emission; BSA; bovine serum albumin; CVD; chemical vapor deposition; CFG; chemical functionaliz
Infrared spectra of Rg1,2-C6H6 complexes, Rgâ¯=â¯He, Ne, Ar
Keywords: وناروالس; van der Waals; Rare gas; Benzene; Infrared spectrum; Supersonic jet; Fermi interaction;
First principles phase diagram calculation for the 2D TMD system WS2âWTe2
Keywords: وناروالس; WS2âWTe2; First principles; Phase diagram calculation; Van der Waals; Transition metal dichalcogenide; TMD;
The role of dispersion forces on the atomic structure of glassy chalcogenides: The case of GeSe4 and GeS4
Keywords: وناروالس; Car-Parrinello Molecular Dynamics (CPMD); Atomic structure; di-chalcogenides; Van der Waals;
Ab-initio study of structural and electronic properties of WS2/h-BN van der Waals heterostructure
Keywords: وناروالس; Adsorption; Boron nitride; Electronic structure; First-principle calculations; Tungsten disulfide; Van der Waals;
Infrared spectra of C2H4 dimer and trimer
Keywords: وناروالس; Ethylene; Spectrum; Dimer; Trimer; van der Waals; Infrared; Supersonic jet;
Prediction of vapour-liquid and vapour-liquid-liquid equilibria of nitrogen-hydrocarbon mixtures used in J-T refrigerators
Keywords: وناروالس; BIP; Binaray interaction parameter; EOS; Equation of state or Equations of state; HE; Helmholtz Energy; J-T; Joule Thomson; LCST; Lower critical solution temperature; L1; Heavy liquid; L2; Light liquid; PR; Peng-Robinson; vdW; van der Waals; V; Vapour; VL
Two-dimensional nitrogen-rich transition metal compounds: The case of TiN2
Keywords: وناروالس; 2D materials; Layered; First-principles; Van der Waals; Intercalation; Transition metal nitride; Density functional theory;
Optical properties calculations of the phosphorene-CrO3 system within the G0W0 and BSE approximations
Keywords: وناروالس; van der Waals; Phosphorene; Electrical band gap; Optical band gap; GW approximation;
The discovery of benzoxazine sulfonamide inhibitors of NaV1.7: Tools that bridge efficacy and target engagement
Keywords: وناروالس; NaV1.7; voltage gated sodium channel 1.7; SCN9A; sodium voltage-gated channel alpha subunit 9; TM; transmembrane; VSD; voltage sensing domain; CLu; unbound clearance; HLM; human liver microsome; RLM; rat liver microsome; PX; patch express; LLE; ligand lip
Energy and moiré patterns in 2D bilayers in translation and rotation: A study using an efficient discrete-continuum interlayer potential
Keywords: وناروالس; Graphene; Van der Waals; Interlayer energy; Moiré pattern;
Fluidized-bed measurements of carefully-characterized, mildly-cohesive (Group A) particles
Keywords: وناروالس; Multiphase flow; Fluidized bed; Bubbling bed; Cohesion; van der Waals; Validation;
Surface and interface of epitaxial CdTe film on CdS buffered van der Waals mica substrate
Keywords: وناروالس; Heteroepitaxy; CdTe; van der Waals; RHEED; Photoresponse;
Spatially-resolved studies on the role of defects and boundaries in electronic behavior of 2D materials
Keywords: وناروالس; 0D; zero-dimensional; 1D; one dimensional; 2D; two-dimensional; 3D; three-dimensional; AFM; atomic force microscope; BL; bilayer; CVD; chemical vapor deposition; DFT; density functional theory; dI/dV; differential tunneling conductance; DOS; density of st
Molecular interactions between 1-butyl-3-methylimidazolium tetrafluoroborate and model naphthenic acids: A DFT study
Keywords: وناروالس; NAs; naphthenic acids; ILs; ionic liquids; [BMIM][BF4]; 1-butyl-3-methylimidazolium tetrafluoroborate; CHCA; cyclohexanecarboxylic acid; CPCA; cyclopentanecarboxylic acid; BA; benzoic acid; CHPA; cyclohexanepentanoic acid; CHDCA; 1,4-cyclohexanedicarboxyl
Analysis of Multiple Solvation Interactions of Methotrexate and Ammonium Based Ionic Liquids Using COSMO-RS
Keywords: وناروالس; ionic liquid; ammonium based; methotrexate; COSMO-RS; misfit; H-bonding; van der Waals
A van der Waals DFT study of PtH2 systems absorbed on pristine and defective graphene
Keywords: وناروالس; Graphene; van der Waals; Hydrogen storage; Kubas;
Computational study of the rovibrational spectrum of (CO2)2
Keywords: وناروالس; Van der Waals; Rovibrational spectrscopy; Lanczos; Potential energy surface;
HP-Xe to go: Storage and transportation of hyperpolarized 129Xenon
Keywords: وناروالس; Transport boxes; Relaxation; Longitudinal; Spin-lattice; Van der Waals; Wall; Buffer gases; Break-up rate; Destruction rate; 129Xe; Laser polarization;
Intermolecular vibrations of the CO2-CS2 complex: Experiment and theory agree, but understanding remains challenging
Keywords: وناروالس; Intermolecular vibration; CO2; CS2; van der Waals; Infrared; Supersonic jet;
Structural and electronic properties of crystalline graphite-like BC3
Keywords: وناروالس; Layered materials; Density functional theory; Van der Waals; Graphite-like materials
Design and synthesis of N-[6-(Substituted Aminoethylideneamino)-2-Hydroxyindan-1-yl]arylamides as selective and potent muscarinic M1 agonists
Keywords: وناروالس; KOQVBYSCBCRVQJ-SVUXJTORSA-N; GPCR; G protein-coupled receptors; CHO; Chinese hamster ovary; GTPγ35S; [35S]-guanosine-5â²-O-(3-thio)triphosphate; BOC; butoxycarbony; EC50; half maximal effective concentration of drug; pKa; log of acid dissociation consta
Systematic T1 improvement for hyperpolarized 129xenon
Keywords: وناروالس; Relaxation; Longitudinal; Spin-lattice; Van der Waals; Wall; Buffer gases; Break-up rate; Destruction rate; Isotope; 129Xe; Laser polarization;
Chemical bonding and surface interactions in Bi2Se3 and Bi4Se3
Keywords: وناروالس; Chemical bonding; Density-functional theory; Topological insulators; Van der Waals; Tribology;
Van der Waals, más que una ecuación cúbica de estado
Keywords: وناروالس; Estudio de los gases; Contexto histórico; Ecuación cúbica de estado; van der Waals; Teoría de los estados correspondientes; Tensión superficial; Punto crítico; PeriodicidadGas study; Historical context; State cubic equation; van der Waals; Correspondent s
Access channels to the buried active site control substrate specificity in CYP1A P450 enzymes
Keywords: وناروالس; 9MAN; 9-methyl-anthracene; ANT; anthracene; BaP; benzo[a]pyrene; BCA; bicinchoninic acid; DMF; dimethylformamide; DPHE; 9,10-dihydrophenanthrene; EFEE; 7-ethoxy-fluorescein ethyl ester; EOR; 7-ethoxy-resorufin; LC; liquid chromatography; MDS; multidimensi
Adsorption of organic molecules at the TiO2(110) surface: The effect of van der Waals interactions
Keywords: وناروالس; Dispersion; van der Waals; Adsorption; TiO2(110); Density functional theory; Small organic molecules;
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
Keywords: وناروالس; Adsorption energies; Benchmarking; Density functional theory; Catalysis; Van der Waals;