Keywords: کسومو; Ground-based thermography; Thermographic camera modelling; Image classification; Upwelling longwave radiation; Urban meteorology; COSMO; DART; Sensor view modelling;
مقالات ISI کسومو (ترجمه نشده)
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Keywords: کسومو; WRF; weather research and forecast; HRM; high resolution model; COSMO; consortium for small scale modeling; MM5; mesoscale model 5; NWP; numerical weather prediction; ARIMA; autoregressive integrated moving average; S-T Model; spatio-temporal model; FIS;
Keywords: کسومو; Nitrobenzene; Hydroxyl radical; Photo-oxidative degradation; DFT calculation; COSMO;
Keywords: کسومو; ace; acetone; all; allyl; apip; 4-{[2-(methylamino)phenyl]imino}-2-pentanone; baquin; N-8-quinolinylbenzamide; B3LYP; Becke 3-parameter, Lee, Yang, and Parr basis set; binolato; 1,1â²-binaphthalene-2,2â²-diolato; bipy/bpy; 2,2â²-bipyridine; Bn; benzyl;
Keywords: کسومو; Cloud ice parameterization; Heterogeneous ice nucleation; Two-moment microphysics; MSG SEVIRI; COSMO;
Keywords: کسومو; Wine pigments; Anthocyanins; Quantum chemistry; Dispersive&RSH (TD)-DFT; Copigmentation; Molecular dynamics; AM1; Austin Model 1; ASC; Apparent Surface Charge; BSSE; Basis Set Superposition Error; CAM-B3LYP; Coulomb-Attenuated Method B3LYP; CC; Coupled Cl
Keywords: کسومو; Equation of State; COSMO; MTC equation; Predictive model
3D-QSAR predictions for α-cyclodextrin binding constants using quantum mechanically based descriptors
Keywords: کسومو; α-Cyclodextrin (CD); Binding constant; Inclusion complex; Prediction; αCD; α-cyclodextrin; QSAR; quantitative structure activity relationship; LSPs; local sigma profiles; COSMO; conductor-like screening model; CoMFA; comparative molecular field analysi
Ionic liquids for post-combustion CO2 capture by physical absorption: Thermodynamic, kinetic and process analysis
Keywords: کسومو; Ionic liquids; Physical absorption; CO2 capture; Aspen Plus; COSMO;
Protonation equilibria of transition metal complexes: From model systems toward the Mn-complex in photosystem II
Keywords: کسومو; COSMO; conductor-like screening model; COSMO-RS; conductor-like screening model for real solvents; CPCM; conductor-like polarizable continuum model; DBLOC; d-block localized orbital correction; DFT; density functional theory; EXAFS; extended X-ray absorpt
Should environmental effects be included when performing QTAIM calculations on actinide systems? A comparison of QTAIM metrics for Cs2UO2Cl4, U(Se2PPh2)4 and Np(Se2PPh2)4 in gas phase, COSMO and PEECM
Keywords: کسومو; QTAIM; PEECM; Actinide; DFT; COSMO
Thermomorphic solvent selection for homogeneous catalyst recovery based on COSMO-RS
Keywords: کسومو; COSMO; Conductor-like Screening Model; COSMO-RS; Conductor-like Screening Model for Real Solvents; D; distribution of component between product and catalyst phases (% mass); DMF; N,N-dimethylformamide; EHS; environment, health, and safety; HRSC; high rela
Equation of state based on the hole-lattice theory and surface-charge density (COSMO): Part A – Pure compounds
Keywords: کسومو; Equation of state; COSMO; MTC equation; Predictive model
Nowcasting of hailstorms simulated by the NWP model COSMO for the area of the Czech Republic
Keywords: کسومو; Hail; Numerical weather prediction; COSMO; Nowcasting
Solvent effects in the liquid phase hydrodeoxygenation of methyl propionate over a Pd(1 1 1) catalyst model
Keywords: کسومو; Solvent effects; Organic esters; Methyl propionate; Palladium; Density functional theory; COSMO; Decarbonylation; Decarboxylation; Microkinetic modeling
Impact of solvent models and van der Waals corrections on DFT geometric and 57Fe Mössbauer parameters of trans-[FeCl2(iPrOH)4]
Keywords: کسومو; Iron(II) complex; DFT calculations; 57Fe Mössbauer parameters; COSMO; PCM; VDW
Isochromenones, isobenzofuranone, and tetrahydronaphthalenes produced by Paraphoma radicina, a fungus isolated from a freshwater habitat
Keywords: کسومو; BLAST; basic local alignment search tool; CHCl3; chloroform; CH3CN; acetonitrile; COSMO; conductor-like screening model; DFT; density functional theory; ECD; electronic circular dichroism; HPLC; high performance liquid chromatography; HRESIMS; high-resolu
Lack of association of EGR2 variants with bipolar disorder in Japanese population
Keywords: کسومو; EGR2; early growth response gene 2; COSMO; Collaborative Study of Mood Disorders consortium; SNP; single nucleotide polymorphism; LD; linkage disequilibrium; DSM-IV; Diagnostic and Statistical Manual of Mental Disorders-IV; Early growth response gene; Bip
Vapour–liquid equilibrium (VLE) for the systems furan + n-hexane and furan + toluene. Measurements, data treatment and modeling using molecular models
Keywords: کسومو; Phase diagram; Molecular simulation; Prediction; COSMO; Monte Carlo; SAFT; Furan; Hexan; Toluene
Binding of carboxylates to gold nanoparticles: A theoretical study of the adsorption of formate on Au20
Keywords: کسومو; DFT; Gold nanoparticles; Carboxylate; Binding energies; COSMO;
Mapping frequencies of icing on structures in Switzerland
Keywords: کسومو; Icing frequency; Wind energy; COSMO; Icing map; Icing algorithm
Mechanism for translocation of fluoroquinolones across lipid membranes
Keywords: کسومو; FQ; fluoroquinolone; CPFX; ciprofloxacin; MD; molecular dynamics; PC; 1,2âDilinoleoylâsnâGlyceroâ3âphosphocholine; QM; quantum mechanical; OPLS; optimized parameters for liquid simulations; CHelpG; CHarges from ELectrostatic Potentials using a G
COSMO-DFTr study of cellulose fragments: Structural features, relative energy, and hydration energies
Keywords: کسومو; Cellulosic fragments; Density functional (DFTr); Reduced basis set; COSMO;
Theoretical investigations on the structure and relative stabilities of the tautomeric forms of 6-amino-5-nitrosouracil and violuric acid derivatives (PM3-COSMO calculation)
Keywords: کسومو; COSMO; PM3; Tautomerism; Uracil; Violuric acid;
Towards a new generation of high-resolution meteorological input data for small-scale hydrologic modeling
Keywords: کسومو; CATFLOW; COSMO; Data quality checking; Bias correction methods; Model chains
Halogen migration vs. hydrogen halogenide elimination in reactions of 1-chloro-2,2,2-trifluoroethansulfonyl chloride and 1,2,2,2-tetrafluoroethansulfonyl fluoride with amines: theoretical and experimental investigation
Keywords: کسومو; 1-Chloro-2,2,2-trifluoroethansulfonylchloride; 1,1-Dichloro-2,2,2-trifluoroethansulfenic acid; Halogen migration; Quantum chemistry; Calculations; DFT; MP2; Transition state; COSMO
COSMO-RS as a tool for property prediction of IL mixtures—A review
Keywords: کسومو; COSMO; COSMO-RS; Ionic liquids; Activity coefficient; Liquid–liquid equilibrium; Vapor–liquid equilibrium; Statistical thermodynamics; Quantum chemistry
A relativistic DFT study of the electron affinity of the biscyclopentadienyl uranium complexes Cpâ2UX2
Keywords: کسومو; Uranium complexes; DFT; ZORA; COSMO; Electron affinity; Half-wave potentials;
DFTMD studies of glucose and epimers: anomeric ratios, rotamer populations, and hydration energies
Keywords: کسومو; Anomeric ratios; Glucose; Epimers; COSMO; DFTMD
Electron affinities of biscyclopentadienyl and phospholyl uranium(IV) borohydride complexes: Experimental and DFT studies
Keywords: کسومو; Electron affinity; Uranium complexes; DFT; COSMO; Half-wave potentials
Photo-oxidative degradation of toluene in aqueous media by hydroxyl radicals
Keywords: کسومو; Toluene; Hydroxyl radical; Photo-oxidative degradation; DFT calculation; COSMO
Simulations of a hailstorm and the impact of CCN using an advanced two-moment cloud microphysical scheme
Keywords: کسومو; NWP model; Hailstorm; Aerosol effect; Convective clouds; COSMO
DFT molecular dynamics (DFTMD) simulations of carbohydrates: COSMO solvated α-maltose
Keywords: کسومو; Dynamics; B3LYP/6-31+Gâ; DFTMD; COSMO; Maltose;
Effect of substituents on the absorption properties of three pyridylindolizine derivatives: A DFT and TDDFT study
Keywords: کسومو; DFT; TDDFT; PES; COSMO; Pyridylindolizines; UV-Vis absorption spectra; B3LYP; PBE0;
Use of GAMESS/COSMO program in support of COSMO-SAC model applications in phase equilibrium prediction calculations
Keywords: کسومو; GAMESS; COSMO; COSMO-SAC; Group-contribution methods; Phase equilibrium
On the solution of the integral equation of the conductor-like screening model for real solvents
Keywords: کسومو; COSMO-RS; COSMO; Dielectric continuum model; Hammerstein equation; Activity coefficient; Chemical potential;
DFT conformation and energies of amylose fragments at atomic resolution. Part 1: syn forms of α-maltotetraose
Keywords: کسومو; DFT; B3LYP/6-311++Gââ; DP-4 amylose; V-helix; COSMO;
A DFT study on the effect of metal, anion charge, heteroatom and structure upon the relative basicities of polyoxoanions
Keywords: کسومو; COSMO; Polyoxometalates (POMs); Polyoxoanion
A model for prediction of product distributions for the reactions of phenol derivatives with hydroxyl radicals
Keywords: کسومو; Photodegradation; Hydroxyl radicals; Phenol derivatives; Photocatalytic degradation; DFT calculations; COSMO
Quantum computations of the UV-visible spectra of uric acid and its anions
Keywords: کسومو; Uric acid; TD-DFT; ZINDO; CIS; COSMO; Absorption spectra; Electronic transitions;