CHEMICAL PHYSICS LETTERS (PRINT)

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Comment on -Crossover description of transport properties for some hydrocarbons in the supercritical region-. 830:140773. 2023-01-01
Electronic and vibrational contributions to the reorganization energy of photosynthetic pigments. 815:140384. 2023-01-01
In silico study of the encapsulation of α-tocopherol and α-tocotrienol vitamins E into cucurbit[7]uril. 1:140647-140654. 2023-01-01
Linear and cyclic (HCN) $_{n}$ clusters: A DFT study of IR and Raman spectra. 828:140734. 2023-01-01
Nanoconfinement effect on the hydrolysis of cisplatin. 811:140247. 2023-01-01
Second hyperpolarizabilities of alkali- and alkaline-earth-doped boron nitride nanotubes. 821:140473. 2023-01-01
The pKa rule in light of local mode force constants. 826:140654. 2023-01-01
Theoretical study of the absorption and emission spectra of 1,2-Bis(9-anthryl)acetylene in cyclohexane and acetonitrile. 830:140775-140775-6. 2023-01-01
Thermochemical and kinetics investigation of the $CH2CN$ + $CN$ system leading to. 815:140371. 2023-01-01
A DFT study of the electronic, optical, and mechanical properties of a recently synthesized monolayer fullerene network. 804:139925-x. 2022-01-01
Analysis of spectator chemical bonds in SN2@C and @Si reaction mechanisms in the gas phase. 787:139282. 2022-01-01
Conformational influence on the thermal rate constants and product distributions of 2-butanone + H abstraction reactions. 801:139723. 2022-01-01
Density functional theory investigation of the second hyperpolarizability of the phenol blue in solution. 796:139549. 2022-01-01
Effect of preheating temperature on adsorption of N2 and Ar on graphene oxide. 807:140091. 2022-01-01
First-principle investigation of silicon carbide nanosheets fluorination: Stability trends, electronic, optical and magnetic properties. 787:139266. 2022-01-01
Fixed-node diffusion Monte Carlo simulation of small ionized carbon clusters. 804:139888. 2022-01-01
Influence of the composition and morphology of PdNiFe/C nanocatalysts toward ethanol oxidation. 801:139745. 2022-01-01
Kinetics of the reaction of chloromethane with cyano radical. 811:140261-140268. 2022-01-01
Mesoscopic model confirms strong base pair metal mediated bonding for T-Hg -T and weaker for C-Ag -C. 803:139847. 2022-01-01
NO2-sensing proprieties of WS2/WO3 heterostructures obtained by hydrothermal treatment of tungsten oxide seed materials. 812:140269. 2022-01-01
On the solvation model and infrared spectroscopy of liquid water. 801:139739. 2022-01-01
Oxybutynin-imprinted polymer: A theoretical investigation. 799:139640. 2022-01-01
QM/MM and Molecular Dynamics Simulation of the Structure and Dissociation of CuF in Acetonitrile Solvent. 793:139468. 2022-01-01
Raman spectroscopy investigation of vibrational mode of Sb2-xMnxTe3 nanocrystals in host glass. 805:139937. 2022-01-01
Semiconductivity control of barium titanate ceramics produced by laser sintering. 808:140109. 2022-01-01
Theoretical insights into the linear relationship between pKa values and vibrational frequencies. 803:139746. 2022-01-01
Theoretical prediction of pH-dependent electronic spectra in aqueous solution: A combinational application of QM/MM calculations and constant-pH simulations with configuration-selection scheme. 798:139624. 2022-01-01
Thermal stability and fracture patterns of a recently synthesized monolayer fullerene network: A reactive molecular dynamics study. 1:140075-x. 2022-01-01
Toward the stabilization of perovskite phase at low temperature and decrease of the magnetic ordering by Sr2+-doping in LaCrO3. 787:139278. 2022-01-01
Understanding the Stokes shift and nonlinear optical behavior of 1-nitro-2-phenylethane: A sequential Monte Carlo/Quantum Mechanics discussion. 804:139867-x. 2022-01-01
A further look at the reaction. 780:138924. 2021-01-01
All-electron triple zeta basis sets for ZORA calculations: Application in studies of atoms and molecules. 771:138548. 2021-01-01
Atomistic computational modeling of temperature effects in fracture toughness and degradation of penta-graphene monolayer. 778:138793. 2021-01-01
Auxetic properties of a newly proposed $γ$ -graphyne-like material. 787:139220. 2021-01-01
Behavior of Bi2S3 under ultraszzound irradiation for Rhodamine B dye degradaztion. 785:139123-xx. 2021-01-01
Capped cadmium telluride quantum dots fluorescence enhancement by Se(IV) and its application to dietary supplements analysis. 771:138526. 2021-01-01
Cisplatin release from inclusion complex formed by oxidized carbon nanotube: A DFT study. 774:138619-138625. 2021-01-01
Doping effect of Cu (II) in the adsorption of CrO42- by the Fe3O4 (1 1 1) surface: A theoretical study. -:138984. 2021-01-01
Dynamical formation of graphene and graphane nanoscrolls. 780:138919. 2021-01-01
Electronic and structural properties of Janus MoSSe/MoX2 (X = S,Se) in-plane heterojunctions: A DFT study. 1:138495-x. 2021-01-01
Electronic states and spectroscopic parameters of the iodocarbyne cation, CI+. 771:138514. 2021-01-01
Functionalization of fullerene isomers [60, 70, 80 and 82] with R-thiazolidinethione: A DFT Study. 1:138421. 2021-01-01
Hydrogen bonding arrangement of ice II observed in interfacial water attached on hydrophobic and hydrophilic surfaces. 775:138655. 2021-01-01
Influence of nickel (Ni7+) Swift Heavy Ion (SHI) irradiation on the optical, topological, dielectric, piezoelectric and ferroelectric properties of -0 1 1- oriented ferroelectric triglycine sulphate single crystals. 769:138389. 2021-01-01
Insights on the crossing of the two lowest $n - π^{*}$ and . 768:138366-138366. 2021-01-01
Intrinsic Properties of Bipolarons in Armchair Graphene Nanoribbons. 1:138387-x. 2021-01-01
Investigation of strength and nature of the weak intermolecular bond in NH2 radical-noble gas atom adducts and evaluation of their basic spectroscopic features. 769:138386. 2021-01-01
Long-range strength and anisotropies of molecule-molecule interactions: Ab initio calculations, spherical harmonics expansions, and the second virial coefficient for the $H_{2} -$ . 779:138845. 2021-01-01
Predicting the Energetic Stabilization of Janus-MoSSe/AlN Heterostructures: A DFT Study. 1:138465-x. 2021-01-01
Recycling of mining waste in the synthesis of magnetic nanomaterials for removal of nitrophenol and polycyclic aromatic hydrocarbons. 138482:138482-138488. 2021-01-01
SO2 capture by tricyanomethanide ionic liquids: Unraveling anion-gas interactions by resonance Raman spectroscopy. 784:139106. 2021-01-01
TD-DFT absorption spectrum of (poly)threonine in water: A study combining molecular dynamics and quantum mechanics calculations. 779:138876. 2021-01-01
Theoretical studies of new PCPDTBT derivatives as possible electron donor on polymer solar cells. 1:138328. 2021-01-01
Theoretical study of the spin-orbit coupling in the $X^{2} Π$ state of NO. 780:138896. 2021-01-01
Theoretical study of thieno[3,4-b]pyrazines derivatives with enhanced NLO response. 781:138976. 2021-01-01
Thermodynamic stability in transition metal-containing dicationic diatomics: Examining the case of CrO2+. 771:138525. 2021-01-01
A DFT investigation of the electronic, optical, and thermoelectric properties of pentadiamond. 763:138210. 2020-01-01
A quantum Monte Carlo study of the structural and electronic properties of small boron clusters $B_{n}$ . 754:137636. 2020-01-01
A theoretical investigation on the encapsulation process of mepivacaine into β-cyclodextrin. 740:137060-137065. 2020-01-01
A theoretical investigation on the nucleophilic behavior of Meldrum?s acid linked to experimental evidences. 738:1-5. 2020-01-01
CuII-benzotriazole complex activity in the electrocatalysis of oxygen reduction reaction: A theoretical study. 759:137982. 2020-01-01
DNA/TNA mesoscopic modeling of melting temperatures suggests weaker hydrogen bonding of CG than in DNA/RNA. 749:137413. 2020-01-01
Determination, characterization and modeling of aqueous biphasic systems composed of propylammonium-based ionic liquids and phosphate salts. 754:137623. 2020-01-01
Development of ZnO/PDMS nanocomposite with photocatalytic/hydrophobic multifunction. 740:137051. 2020-01-01
Effect of Ni2+ ions concentration on the local crystal field of Zn1-Ni Te nanocrystals. 750:137481. 2020-01-01
Effect of metallization on porphyrin photoacoustic response. 738:136875. 2020-01-01
Electronic structure, spectroscopic properties, and bonding in a thermodynamically stable transition metal-containing diatomic dication: The case of ScS2+. 754:137706. 2020-01-01
Enhanced nonlinear optics properties of a bromine chalcone from a novel polymorph. 738:136852. 2020-01-01
Enhancement of photoluminescence in white light emitting glasses by localized surface plasmons of Ag and Au nanoparticles. 754:137713. 2020-01-01
Hydrogenation Dynamics Process of Single-Wall Carbon Nanotube Twisted. 739:136960. 2020-01-01
Influence of Nb2O5 crystal structure on photocatalytic efficiency. 763:138271. 2020-01-01
Insights into solid-state properties of dopamine and L-Dopa hydrochloride crystals through DFT calculations. 761:138033. 2020-01-01
Local potential energy: A novel QTAIM tool to quantify the binding energy of classical hydrogen bonds. 754:137593. 2020-01-01
Nonrelativistic protocol for calculating the 1J(195Pt-15N) coupling constant in Pt(II)-complexes using all-electron GAUSSIAN basis-set. 745:137279. 2020-01-01
O $_{2}$ adsorption on defective Penta-Graphene lattices: A DFT study. 1:138229-X. 2020-01-01
On the elastic properties of single-walled phagraphene nanotubes. 1:137830-x. 2020-01-01
Overlap integrals and excitation energies calculations in trivalent lanthanides 4f orbitals in pairs Ln-L (L=Ln, N, O, F, P, S, Cl, Se, Br, and I). s/n:137884. 2020-01-01
Sharp DNA denaturation in a helicoidal mesoscopic model. 755:137781. 2020-01-01
Study of the functionalization of a hybrid BxCyNz sheet by adsorption of fluorine: Structural, electronic and magnetic properties. 739:136940. 2020-01-01
Temperature dependence of rate coefficients for the gas phase reaction of OH with 3-chloropropene. A theoretical and experimental study. 755:137757. 2020-01-01
Theoretical prediction of electron mobility in birhodanine crystals and their sulfur analogues. 1:138226-NA. 2020-01-01
Theoretical study of greenhouse gases on the zirconium oxide nanotube surface. 745:137236-137236. 2020-01-01
Thermodynamic properties of cubic boron-nitride crystal by path integral Monte Carlo simulations. 751:137513-137513-5. 2020-01-01

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