PCCP. PHYSICAL CHEMISTRY CHEMICAL PHYSICS (PRINT)

Qualis

• A1

código do país

• GB

tipo

• journal

publicação venue de

• A comprehensive benchmark investigation of quantum chemical methods for carbocations.  25:1903-1922. 2023-01-01
• Artificial Neural Network to Predict Structure-based Protein-protein Free Energy of Binding from Rosetta calculated Properties.  25:10.1039/d2cp056-7267. 2023-01-01
• Chemical similarity of dialkyl carbonates and carbon dioxide opens an avenue for novel greenhouse gas scavengers: cheap recycling and low volatility via experiments and simulations.  1:1. 2023-01-01
• Combined computational and experimental study about the incorporation of phosphorus into the structure of graphene oxide.  00:1-6943. 2023-01-01
• Computational predictions on Brønsted acidic ionic liquid-catalyzed carbon dioxide conversion to five-membered heterocyclic carbonyl derivatives.  25:8624-8630. 2023-01-01
Frequency-resolved microscopic second-order hyperpolarizability of azochromophores: a study on nonlinear all-optical switching applications.  25:5582-5591. 2023-01-01
How oxidized EGCG remodels α-synuclein fibrils into non-toxic aggregates: insights from computational simulations.  25:19182-19194. 2023-01-01
Ionic liquids as potential electrolytes for sodium-ion batteries: an overview.  25:12650-12667. 2023-01-01
Multistructural partition function truncation and its effect on the thermal rate constants.  25:19512-19523. 2023-01-01
Nanoscale structural and electronic properties of cellulose/graphene interfaces.  25:1161-1168. 2023-01-01
Pressure-induced second-order phase transition in fluorine.  25:9935-9943. 2023-01-01
Pt38 as a promising ethanol catalyst: a first principles study.  25:4649-4655-4655. 2023-01-01
Pushing the boundaries of VCD spectroscopy in natural product chemistry.  25:13825-13832. 2023-01-01
Quantum and Semiclassical Studies of Nonadiabatic Electronic Transitions between N(4S) and N(2D) by Collisions with N2.  25:15656-15665. 2023-01-01
Redox exfoliated NbS 2 : characterization, stability, and oxidation.  25:9559-9568. 2023-01-01
Redox exfoliated NbS2: characterization, stability, and oxidation.  25:9559-9568. 2023-01-01
Resistance to a tyrosine kinase inhibitor mediated by changes to the conformation space of the kinase.  25:6175-6183. 2023-01-01
Shedding Light on the Physical Nature of Ion Pair Interactions Involving Carba-closo-dodecacaborate Anions. Insights from Computation.  25:5710-5717. 2023-01-01
Shedding light on the physical nature of ion pair interactions involving carba- closo -dodecaborate anions. Insights from computation.  25:5710-5717. 2023-01-01
Simplified and Enhanced VCD Analysis of Cyclic Peptides Guided by Artificial Intelligence.  XXX:XXX. 2023-01-01
Solvent-dependent formation kinetics of L,L-diphenylalanine micro/nanotubes.  1:1-5113. 2023-01-01
SpectraFP: a new spectra-based descriptor to aid in cheminformatics, molecular characterization and search algorithm applications.  25:18038-18047. 2023-01-01
Spin-polarized electronic properties of naphthylene-based carbon nanostructures.  25:15314-15324. 2023-01-01
Surface charge regulation using classical density functional theory: the effect of divalent potential determining ions.  25:1023-1031. 2023-01-01
Surface hopping modeling of charge and energy transfer in active environments.  25:8293-8316. 2023-01-01
Tetra-penta-deca-hexagonal-graphene (TPDH-graphene) hydrogenation patterns: dynamics and electronic structure.  25:13088-13093. 2023-01-01
The Use of Molecular Electronic Structure Methods to Investigate Mechanically Interlocked Molecules.  25:19409-19421. 2023-01-01
The ab initio potential energy curves of atom pairs and transport properties of high-temperature vapors of Cu and Si and their mixtures with He, Ar, and Xe gases.  25:4872-4898. 2023-01-01
The effect of substituents and molecular aggregation on the room temperature phosphorescence of a twisted π-system.  25:684-689. 2023-01-01
The role of single-atom Rh-dopants in the adsorption properties of OH and CO on stepped Ag(211) surfaces.  1:1-11. 2023-01-01
The role of solvents and concentrations in the properties of oxime bearing A B corroles.  25:10263-10277. 2023-01-01
The van der Waals interactions in systems involving superheavy elements: the case of oganesson ( = 118).  25:633-645. 2023-01-01
The van der Waals interactions in systems involving superheavy elements: the case of oganesson ( Z = 118).  25:633-645. 2023-01-01
Thermally induced dimensionality changes in derivatives of a -super stable- Blatter radical.  NA:NA. 2023-01-01
Unveiling the MolecularStructure and Two-photon Absorption Properties Relationship of Branched Oligofluorenes.  1:1. 2023-01-01
Unveiling the molecular structure and two-photon absorption properties relationship of branched oligofluorenes.  25:5021-5028. 2023-01-01
Vibrational Properties of Metastable Orthorhombic Bi 2 Se 3.  25:14440-14448. 2023-01-01
Vibrational Properties of Metastable Orthorhombic Bi Se.  xx:xx. 2023-01-01
When less is more: does more Na -cations mean more adsorption sites for toluene in faujasites?.  25:8028-8042. 2023-01-01
Which molecular properties determine the impact sensitivity of an explosive? A machine learning quantitative investigation of nitroaromatic explosives-.  1:1. 2023-01-01
X-ray photoelectron diffraction study of the approximant Al Co (001) quasicrystal.  25:3387-3394. 2023-01-01
X-ray photoelectron diffraction study of the approximant Al 5 Co 2 (001) quasicrystal.  25:3387-3394. 2023-01-01
A high level theory investigation on the lowest-lying ionization potentials of glycine (NH 2 CH 2 COOH).  24:17751. 2022-01-01
A multiscale approach for electronic transport simulation of carbon nanostructures in aqueous solvent.  24:24404-24412. 2022-01-01
All-dielectric magnetophotonic gratings for maximum TMOKE enhancement.  24:5431-5436. 2022-01-01
An Investigation of the Predominant Structure of Antibiotic Azithromycin in Chloroform Solution through NMR and Thermodynamic Analysis.  24:22845-22858. 2022-01-01
An atomistic explanation of the ethanol-water azeotrope.  24:26037-26045. 2022-01-01
An electrodeposition model with surface relaxation predicts temperature and current effects in compact and dendritic film morphologies.  24:27856-27865. 2022-01-01
An evaluation of the capacitive behavior of supercapacitors as a function of the radius of cations using simulations with a constant potential method..  1:1-3288. 2022-01-01
Assessing the hydrotropic effect in the presence of electrolytes: competition between solute salting-out and salt-induced hydrotrope aggregation.  1:3456. 2022-01-01
Assessing the impact of valence asymmetry in ionic solutions and its consequences on the performance of supercapacitors.  24:20445-20453. 2022-01-01
Automatic structural elucidation of vacancies in materials by active learning.  24:25227-25239. 2022-01-01
Benchmark of a functional-group database for distributed polarizability and dipole moment in biomolecules.  24:29495-29504. 2022-01-01
Coherent vibrational modes promote the ultrafast internal conversion and intersystem crossing in thiobases.  24:21750-21758. 2022-01-01
Computational investigation of van der Waals corrections in the adsorption properties of molecules on the Cu(111) surface.  24:20294-20302. 2022-01-01
Correction: Successive protonation of Lindqvist hexaniobate, [Nb O ] : electronic properties and structural distortions.  24:15140-15140. 2022-01-01
Dehydrogenation of Ammonia on Free-Standing and Epitaxial Hexagonal Boron Nitride.  24:20426-20436. 2022-01-01
Dissociative electron attachment to 5-bromo-uracil: non-adiabatic dynamics on complex-valued potential energy surfaces.  24:6845-6855. 2022-01-01
Drained and undrained heat capacity of swelling clays.  1:1. 2022-01-01
Dramatic differences in the conformational equilibria of chalcogen-bridged compounds: the case of diallyl ether diallyl sulfide.  24:240-248. 2022-01-01
Electron correlation effects in boron clusters BQn (for = −1, 0, 1 and ≤ 13) based on quantum Monte Carlo simulations.  24:3119-3128. 2022-01-01
Electron correlation effects in boron clusters BQn (for Q = −1, 0, 1 and n ≤ 13) based on quantum Monte Carlo simulations.  24:3119-3128. 2022-01-01
Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy.  24:8477-8487. 2022-01-01
Electronic and transport properties of new carbon nanoribbons with 5-8-5 carbon rings: tuning stability by the edge shape effect.  24:29966-29976. 2022-01-01
Electronic fractal patterns in building Sierpinski-triangle molecular systems.  1-10. 2022-01-01
Exploring the enhancement of the thermoelectric properties of bilayer graphyne nanoribbons.  24:9324-9332. 2022-01-01
Extensive characterization of choline chloride and its solid-liquid equilibrium with water.  Advanc:Advance Article. 2022-01-01
From Six to Eight Π-electron Bare Rings of Group-XIV Elements and Beyond: Can Planarity be Deciphered from the -Quasi-molecules' They Embed?.  XXX:XXXX. 2022-01-01
From symmetry breaking in the bulk to phase transitions at the surface: a quantum-mechanical exploration of Li PS Cl argyrodite superionic conductor.  24:22978-22986. 2022-01-01
Functionalized few-layer silicene nanosheets: stability, elastic, structural, and electronic properties.  24:1-1. 2022-01-01
Fundamental electronic changes upon intersystem crossing in large aromatic photosensitizers: free base 5,10,15,20-tetrakis(4-carboxylatophenyl)porphyrin.  24:7505-7511. 2022-01-01
Gas-sensing detection in the carbon phosphide monolayer: improving CO x sensitivity through B doping.  24:22067-22072. 2022-01-01
Guided fractures in graphene mechanical diode-like structures.  24:13905-13910. 2022-01-01
High-throughput analysis of tetragonal transition metal Xenes.  24:29406-29412. 2022-01-01
How does tuning the van der Waals bonding strength affect adsorbate structure?.  24:29371-29380. 2022-01-01
Influence of the solvents in the morphology of Langmuir and Langmuir-Schaefer films of PCBM and PCBM-based oligomers and polymers.  1:1-12456. 2022-01-01
Insights into the electronic structure of hydroxyl on Ag(110) under near ambient conditions.  24:8832-8838. 2022-01-01
Ions, adsorption and electric response of a ferrofluid cell.  24:3400-3409. 2022-01-01
Low recombination rates and improving charge transfer as decisive conditions for high current densities and fill factors in ZnS complex systems.  24:1-1. 2022-01-01
Magnetism and perfect spin filtering in pristine MgCl 2 nanoribbons modulated by edge modification.  24:3370-3378. 2022-01-01
Magnetism and perfect spin filtering in pristine MgCl nanoribbons modulated by edge modification.  24:3370-3378. 2022-01-01
Metal-water covalency in the photo-aquated ferrocyanide complex as seen by multi-edge picosecond X-ray absorption.  24:27819-27826. 2022-01-01
Modeling the heating and cooling of a chromophore after photoexcitation.  24:9403-9410. 2022-01-01
Molecular simulation of glycerol-derived triether podands for lithium ion solvation.  -:-. 2022-01-01
Nonlinear behavior of the impedance spectrum of a kerosene based ferrofluid.  24:28506-28512. 2022-01-01
One-step preparation of Co 2 V 2 O 7 : synthesis and application as Fenton-like catalyst in gas diffusion electrode.  24:10249-10262. 2022-01-01
One-step preparation of Co V O : synthesis and application as Fenton-like catalyst in gas diffusion electrode.  1:1. 2022-01-01
Photo-induced ligand substitution of Cr(CO) in 1-pentanol probed by time resolved X-ray absorption spectroscopy.  24:17979-17985. 2022-01-01
Quantum mechanical, molecular docking, molecular dynamics, ADMET and antiproliferative activity on Trypanosoma cruzi (Y strain) of chalcone (E)-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one derived from natural product.  1:1-10. 2022-01-01
Quantum mechanical, molecular docking, molecular dynamics, ADMET and antiproliferative activity on Trypanosoma cruzi (Y strain) of chalcone ( E )-1-(2-hydroxy-3,4,6-trimethoxyphenyl)-3-(3-nitrophenyl)prop-2-en-1-one derived from a natural product.  24:5052-5069. 2022-01-01
Quantum rate dynamics and charge screening at the nanoscale level.  24:16200-16206. 2022-01-01
Refining details of the structural and electronic properties of the Cu B site in pMMO enzyme through sequential molecular dynamics/CPKS-EPR calculations.  24:16611-16621. 2022-01-01
Refining details of the structural and electronic properties of the Cu site in pMMO enzyme through sequential molecular dynamics/CPKS-EPR calculations.  01:01. 2022-01-01
Role of density and electrostatic interactions in the viscosity and non-newtonian behavior of ionic liquids - a molecular dynamics study.  24:6866-6879. 2022-01-01
Sensitization of lanthanide complexes through direct spin-forbidden singlet → triplet excitation.  24:13565-13570. 2022-01-01
Simulation of charge-transfer, UV-VIS and resonance Raman spectra of push-pull systems: a TDDFT and CASPT2 comparison.  24:28522-28529. 2022-01-01
Size-dependent Photoinduced Transparency in Colloidal CdTe Quantum Dots in the Strong Confinement Regime: An inverse linear relationship.  25:359-365. 2022-01-01
Spectroscopic study of D 1 -A-D 2 -A terpolymer films for optoelectronic applications.  2022:1-17861. 2022-01-01
Structure and registry of the silica bilayer film on Ru(0001) as viewed by LEED and DFT.  24:29721-29730. 2022-01-01
Structure, optoelectronic properties and thermal stability of the triple organic cation GA x FA x MA 1−2 x PbI 3 system prepared by mechanochemical synthesis.  24:4715-4728. 2022-01-01
Successive protonation of Lindqvist Hexaniobate, [Nb O ] : electronic properties and structural distortions.  24:13083-13093. 2022-01-01
Surface-enhanced Raman spectroscopy of one and a few molecules of acid 4- mercaptobenzoic in AgNP enabled by hot spots generated by hydrogen bonding..  24:27449-27458. 2022-01-01
The Role of Different Energy Portions on the 2D/3D Stability Swapping for 13- Atoms Metal Clusters.  -:---. 2022-01-01
The cobalt oxidation state in preferential CO oxidation on CoO x /Pt(111) investigated by operando X-ray photoemission spectroscopy.  24:9236-9246. 2022-01-01
The cobalt oxidation state in preferential CO oxidation on CoO /Pt(111) investigated by X-ray photoemission spectroscopy.  24:9236-9246. 2022-01-01
The effect of different energy portions on the 2D/3D stability swapping for 13-atom metal clusters.  24:6515-6524. 2022-01-01
The electronic properties of non-conventional α -graphyne nanoribbons.  24:26813-26827. 2022-01-01
The steps of thermal treatment of Na-magadiite: a computational study using DFT calculations.  24:14416-14423. 2022-01-01
The steps of thermal treatment of Na-magadiite: a computational study using ab initio DFT calculations.  24:14416-14423. 2022-01-01
Theoretical investigation of the cooperative effect of solvent: a case study.  24:14603-14615. 2022-01-01
Three-centre two-electron bonds from the quantum interference perspective.  24:15958-15972. 2022-01-01
Torsional fracture of carbon nanotube bundles: a reactive molecular dynamics study.  1:1-15074. 2022-01-01
Towards an atomistic understanding of polymorphism in molecular solids.  17:x-xx. 2022-01-01
Triphenylboroxine stability under low-energy-electron interactions.  24:10025-10032. 2022-01-01
Two-dimensional square and hexagonal oxide quasicrystal approximants in SrTiO films grown on Pt(111)/Al O (0001).  24:7253-7263. 2022-01-01
Unraveling the acid-base characterization and solvent effects on the structural and electronic properties of a bis-bidentate bridging ligand.  24:10222-10240. 2022-01-01
A Reactive Molecular Dynamics Study on the Mechanical Properties of a Recently Synthesized Amorphous Carbon Monolayer Converted into a Nanotube/Nanoscroll.  1:1-x. 2021-01-01
Ab initio Investigation of the Role of the d-states Occupation on the Adsorption Properties of H2 , CO, CH4 and CH3 OH on the Fe13 , Co13 , Ni13 and Cu13 Clusters..  23:8739-8751. 2021-01-01
Ab initio investigation of the role of the d-states occupation on the adsorption properties of H 2 , CO, CH 4 and CH 3 OH on the Fe 13 , Co 13 , Ni 13 and Cu 13 clusters.  23:8739-8751. 2021-01-01
Ab initio screening of Pt-based transition-metal nanoalloys using descriptors derived from the adsorption and activation of CO 2.  23:6029-6041. 2021-01-01
Adsorption of Lysozyme Into a Charged Confining Pore.  23:27195-27206. 2021-01-01
Anion states of halocamphor molecules: insights into chirally sensitive dissociative electron attachment.  23:17616-17624. 2021-01-01
Assessing the Oxygen Reduction Reaction by a 2-electron Mechanism on Ceria Surfaces.  23:18580-18587. 2021-01-01
Assessing the effects of increasing conjugation length on exciton diffusion: from small molecules to the polymeric limit.  23:15635-15644. 2021-01-01
Bandgap evolution in nanographene assemblies.  23:11501-11506. 2021-01-01
Blockade of the checkpoint PD-1 by its ligand PD-L1 and the immuno-oncological drugs pembrolizumab and nivolumab.  23:21207-21217. 2021-01-01
CARBON NANOHORN AS NANOCONTAINER FOR CISPLATIN: INSIGHTS ON THE INTERACTION WITH PLASMA MEMBRANES OF NORMAL AND BREAST CANCER CELLS.  23:16376-16389. 2021-01-01
Canonical and explicitly-correlated coupled cluster correlation energies of sub-kJ mol accuracy cost-effective hybrid-post-CBS extrapolation.  23:9571-9584. 2021-01-01
Carbon nanohorns as nanocontainers for cisplatin: insight into their interaction with the plasma membranes of normal and breast cancer cells.  23:16376-16389. 2021-01-01
Cation Recognition Controlled by Protonation or Chemical Reduction: A Computational Study.  1:1-10. 2021-01-01
Charge transfer dynamic in van der waals heterojunctions formed by thiophene-based semiconductor polymer and exfoliated franckeite Investigated from resonantly core excited electron.  1:1-13. 2021-01-01
Charge-transfer dynamics in van der Waals heterojunctions formed by thiophene-based semiconductor polymers and exfoliated franckeite investigated from resonantly core-excited electrons.  23:16795-16805. 2021-01-01
Chemical dynamics study on the gas-phase reaction of the D1-silylidyne radical (SiD; X 2 Π) with deuterium sulfide (D 2 S) and hydrogen sulfide (H 2 S).  23:13647-13661. 2021-01-01
Chirality observed in a driven ruthenium-catalyzed Belousov-Zhabotinsky reaction model.  23:25720-25726. 2021-01-01
Competition between Electron Transfer and Base-Induced Elimination Mechanisms in the Gas-Phase Reactions of Superoxide with Alkyl Hydroperoxides.  -:--5595. 2021-01-01
Competition between Self-Folding and Self-Scrolling of Graphene: A Molecular Dynamics Study.  x:x-x. 2021-01-01
Complexity of a Peroxidase-Oxidase Reaction Model.  23:1943-1955. 2021-01-01
Core-softened water-alcohol mixtures: the solute-size effects.  23:16213-16223. 2021-01-01
DFT study of H 2 adsorption at Cu-SSZ-13 zeolite: a cluster approach.  23:9980-9990. 2021-01-01
DFT study of H adsorption at a Cu-SSZ-13 zeolite: a cluster approach.  23:9980-9990. 2021-01-01
Design of a noble-metal-free direct Z-scheme photocatalyst for overall water splitting based on SnC/SnSSe van der Waals heterostructure.  20:1. 2021-01-01
Designing boron and metal complexes for fluoride recognition: a computational perspective.  23:22768-22778. 2021-01-01
Differences in the torsional anharmonicity between reactant and transition state: the case of 3-butenal + H abstraction reactions.  23:25414-25423. 2021-01-01
Dipolar repulsion in α-halocarbonyl compounds revisited.  23:20883-20891. 2021-01-01
Directed gas-phase preparation of the elusive phosphinosilylidyne (SiPH 2 , X 2 A--) and cis / trans phosphinidenesilyl (HSiPH; X 2 A-) radicals under single-collision conditions.  23:18506-18516. 2021-01-01
Downplaying the role of water in the rheological changes of conducting polymers by using water-in-salt electrolytes.  23:12251-12259. 2021-01-01
Dynamical calculations of O( P) + OH( Π) reaction on the CHIPR potential energy surface using the fully coupled time-dependent wave-packet approach in hyperspherical coordinates.  23:21784-21796. 2021-01-01
Effective π-electron number and Symmetry Perturbation Effect on the Two-photon Absorption of Oligofluorenes.  101:106423-18609. 2021-01-01
Electrically tunable band gap in strained h-BN/silicene van der Waals heterostructures.  23:17033-17040. 2021-01-01
Electromechanical coupling in elastomers: a correlation between electrostatic potential and fatigue failure.  00:00-26660. 2021-01-01
Electronic effects in profluorescent benzotriazinyl radicals: a combined experimental and theoretical study.  23:2999-3007. 2021-01-01
Electronic properties of 2D and 1D carbon allotropes based on a triphenylene structural unit.  23:25114-25125. 2021-01-01
Electronic properties of N-rich graphene nano-chevrons..  23:13204-13215. 2021-01-01
Exploring the electronic states of the hydroxyl dication OH 2+ : thermodynamic (meta)stability, bound-free emission spectra, and charge transfer processes.  23:13672-13679. 2021-01-01
Exploring the non-covalent interactions behind the formation of amine-water complexes: the case of -allylmethylamine monohydrate.  23:7368-7375. 2021-01-01
First-principles study of carbon nanothreads derived from five-membered heterocyclic rings: thiophene, furan and pyrrole.  23:2055-2062. 2021-01-01
Free ions in kerosene-based ferrofluid detected by impedance spectroscopy.  23:2819-2824. 2021-01-01
Generation, contraction, and polarisation of Gaussian basis sets for atomic and molecular calculations using the generator coordinate method with polynomial discretisation: atoms from Na through Cl.  10:10-16997. 2021-01-01
How does α Histidine102 affect the binding of modulators to α β γ GABA receptors? Molecular insights from experiments..  x:1. 2021-01-01
In silico approach of modified melanoma peptides and their immunotherapeutic potential.  *:*-2845. 2021-01-01
Inverse halogen dependence in anion 13 C NMR.  23:3019-3030. 2021-01-01
Investigating charge carrier scattering processes in anisotropic semiconductors through first-principles calculations: the case of p-type SnSe.  1:1-913. 2021-01-01
Me-graphane: tailoring the structural and electronic properties of Me-graphene hydrogenation.  23:9483-9491. 2021-01-01
Me-graphane: tailoring the structural and electronic properties of Me-graphene via hydrogenation.  23:9483-9491. 2021-01-01
Multidimensional redox potential/p K a coupling in multicopper oxidases from molecular dynamics: implications for the proton transfer mechanism.  23:27348-27354. 2021-01-01
NEXAFS and MS-AES spectroscopy of the C 1s and Cl 2p - excitation and ionization of chlorobenzene: production of dicationic species.  23:27484-27497. 2021-01-01
Nature of hydride and halide encapsulation in Ag 8 cages: insights from the structure and interaction energy of [Ag 8 (X){S 2 P(O i Pr) 2 } 6 ] + (X = H − , F − , Cl.  24:452-458. 2021-01-01
New ethionamide boosters and EthR2: structural and energetic analysis.  *:*-23241. 2021-01-01
Nonradiative relaxation mechanisms of the elusive silole molecule.  23:2021-26574. 2021-01-01
On the adsorption mechanism of caffeine on MAPbI 3 perovskite surfaces: a combined UMC-DFT study.  23:10807-10813. 2021-01-01
On the nature of bonding in the photochemical addition of two ethylenes: C-C bond formation in the excited state?.  23:20598-20606. 2021-01-01
On the physicochemical origin of nanoscale friction: the polarizability and electronegativity relationship tailoring nanotribology.  1:1-2884. 2021-01-01
On the population of triplet states of 2-seleno-thymine.  23:5447-5454. 2021-01-01
Oscillatory Dynamics during Methanol Electrooxidation Reaction on Pt(111).  1:1. 2021-01-01
Perfluoro effect on the electronic excited states of -benzoquinone revealed by experiment and theory.  23:2141-2153. 2021-01-01
Polarized Raman spectroscopy in low-symmetry 2D materials: angle-resolved experiments and complex number tensor elements.  23:27103-27123. 2021-01-01
Post-complete-basis-set extrapolation of conventional and explicitly correlated coupled-cluster energies: can the convergence to the CBS limit be diagnosed?.  23:8717-8730. 2021-01-01
Predicting H NMR relaxation in Gd -aqua using molecular dynamics simulations.  23:20974-20984. 2021-01-01
Predicting the structure and NMR coupling constant 1J(129Xe-19F) of XeF6 using quantum mechanics methods.  00:000-7246. 2021-01-01
Quantifying electron-correlation effects in small coinage-metal clusters calculations.  23:9832-9842. 2021-01-01
Quantifying electron-correlation effects in small coinage-metal clusters via ab initio calculations.  23:9832-9842. 2021-01-01
Quantum binding energies of checkpoint CTLA-4 in complex with the immuno-oncological drug ipilimumab.  23:15620-15627. 2021-01-01
Raman spectra-based structural classificatory analysis of quinoidal and derivative molecular systems.  000:000-1190. 2021-01-01
Relating structure and dynamics of ionic liquids under shear by means of reverse non-equilibrium molecular dynamics simulations.  1:1-13995. 2021-01-01
Reply to the -Comment on -Topography of the Free Energy Landscape on the Claisen-Schmidt Condensation: Solvent and Temperature Effect in the Rate-Controlling Step-? by N. D. Coutinho, H. G. Machado, V. H. Carvalho-Silva and W. A. da Silva, Phys. Chem. Chem. Phys. , 2021, 23 , 6738.  1:1-22206. 2021-01-01
Reply to the `Comment on ¿Topography of the Free Energy Landscape on the Claisen-Schmidt Condensation: Solvent and Temperature Effect in the Rate-Controlling Step¿? by N. D. Coutinho, H. G. Machado, V. H. Carvalho-Silva and W. A. da Silva, , 2021, , 6738.  23:22202-22206. 2021-01-01
Role of the OH-group in the adsorption properties of methanol, ethanol, and ethylene glycol on 15-atom 3d, 4d, and 5d transition-metal clusters.  23:17553-17566. 2021-01-01
Salt-in-water and water-in-salt electrolytes: the effects of the asymmetry in cation and anion valence on their properties.  24:336-346. 2021-01-01
Second-order nonlinear optical properties of two chalcone derivatives: insights from sum-over-states.  23:6128-6140. 2021-01-01
Single-Ion Solvation Free Energy: A New Cluster-Continuum Approach Based on the Cluster Expansion Method.  23:26902-26910. 2021-01-01
Sluggish anion transport provides good kinetic stability to the anhydrous anti-perovskite solid electrolyte Li 3 OCl.  23:--6973. 2021-01-01
Solution structure of a europium-nicotianamine complex supports that phytosiderophores bind lanthanides.  23:4287-4299. 2021-01-01
Solvent effect on the Pt NMR properties in pyridonate-bridged Pt dinuclear complex derivatives investigated by molecular dynamics and localized orbital analysis.  23:12864-12880. 2021-01-01
Solvent-free dynamic nuclear polarization enhancements in organically modified mesoporous silica.  23:12559-12568. 2021-01-01
Spot the difference: hydrogen adsorption and dissociation on unsupported platinum and platinum-coated transition metal carbides.  23:20255-20267. 2021-01-01
Stability, edge passivation effect, electronic and transport properties of POPGraphene nanoribbons.  23:2483-2490. 2021-01-01
Structure Optimization of Lipopeptide Assemblies for Aldol Reactions in an Aqueous Medium.  1:1-10963. 2021-01-01
Studying 2D Materials with Advanced Raman Spectroscopy: CARS, SRS and TERS.  00:00-23444. 2021-01-01
TD-DFT simulations of K-edge resonant inelastic X-ray scattering within the restricted subspace approximation.  23:1835-1848. 2021-01-01
The O K V spectrum of CO: the influence of the second core-hole.  23:10780-10790. 2021-01-01
The Pnictogen Bond: A Quantitative Molecular Orbital Picture.  23:13842-13852. 2021-01-01
The contribution of non-classical CHax¿¿¿OC hydrogen bonds to the anomeric effect in fluoro and oxa-methoxycyclohexanes.  23:5845-5851. 2021-01-01
The design of anion-π interactions and hydrogen bonds for the recognition of chloride, bromide and nitrate anions.  23:11455-11465. 2021-01-01
The extrinsic nature of double broadband photoluminescence from the BaTiO 3 perovskite: generation of white light emitters.  23:18694-18706. 2021-01-01
The extrinsic nature of double broadband photoluminescence from the BaTiO perovskite: generation of white light emitters.  23:18694-18706. 2021-01-01
The molecular structure of the surface of water-ethanol mixtures.  23:11568-11578. 2021-01-01
The porphyrin center as a regulator for metal-ligand covalency and π hybridization in the entire molecule.  23:24765-24772. 2021-01-01
The role of surface stoichiometry in NO 2 gas sensing using single and multiple nanobelts of tin oxide.  23:9733-9742. 2021-01-01
The role of surface stoichiometry in NO gas sensing using single and multiple nanobelts of tin oxide.  23:9733-9742. 2021-01-01
The role of the A-cations in the polymorphic stability and optoelectronic properties of lead-free ASnI 3 perovskites.  23:2286-2297. 2021-01-01
The tug of war between Al 3+ and Na + for order-disorder transitions in lipid-A membranes.  23:15127-15137. 2021-01-01
There and back again: the role of hyperconjugation in the fluorine effect.  23:17329-17337. 2021-01-01
Thermal enhancement of upconversion emission in nanocrystals: a comprehensive summary.  23:20-42. 2021-01-01
Through space J FH spin-spin coupling constant transmission pathways in 2-(trifluoromethyl)thiophenol: formation of unusual stabilizing bifurcated CF-HS and CF-SH interactions.  23:01-10. 2021-01-01
Topography of the Free Energy Landscape on the Claisen-Schmidt Condensation: Solvent and Temperature Effect in the Rate-Controlling Step.  1:1-6745. 2021-01-01
Topography of the free energy landscape of Claisen-Schmidt condensation: solvent and temperature effects on the rate-controlling step.  23:6738-6745. 2021-01-01
Transport coefficients of isotopic mixtures of noble gases based on potentials.  23:16664-16674. 2021-01-01
Tuning the Transdermal Transport by Application of External Continuous Electric Field: A Molecular Dynamics Coarse-Grained Study..  23:8273-8281. 2021-01-01
Tuning the luminescence efficiency by perfluorination of side chains in Eu 3+ complexes with β-diketones of the thiophene series.  23:25748-25760. 2021-01-01
Updating atomic charge parameters of aliphatic amino acids: a quest to improve the performance of molecular modeling sequential molecular dynamics and DFT-GIAO-NMR calculations.  8413-8425. 2021-01-01
Using coarse-grained molecular dynamics to understand the effect of ionic liquids on the aggregation of Pluronic copolymer solutions.  23:5824-5833. 2021-01-01
Water mobility in MoS nanopores: effects of the dipole-dipole interaction on the physics of fluid transport.  23:12075-12081. 2021-01-01
Water mobility in MoS 2 nanopores: effects of the dipole-dipole interaction on the physics of fluid transport.  23:12075. 2021-01-01
approach of modified melanoma peptides and their immunotherapeutic potential.  23:2836-2845. 2021-01-01
p -Aminobenzoic acid protonation dynamics in an evaporating droplet by ab initio molecular dynamics.  23:19659-19672. 2021-01-01
A Numerical Investigation of the Effect of External Resistance and Applied Potential on the Distribution of Periodicity and Chaos in the Anodic Dissolution of Nickel.  22:21823-21834. 2020-01-01
A comprehensive approach for the Characterization of Porous Polymers by 13C and 15N Dynamic Nuclear Polarization NMR Spectroscopy.  22:23307-23314. 2020-01-01
A hybrid-DFT investigation of the Ce oxidation state upon adsorption of F, Na, Ni, Pd and Pt on the (CeO ) cluster.  22:14099-14108. 2020-01-01
A hybrid-DFT investigation of the Ce oxidation state upon adsorption of F, Na, Ni, Pd and Pt on the (CeO 2 ) 6 cluster.  22:14099-14108. 2020-01-01
A method for predicting basins in the global optimization of nanoclusters with applications to Al x Cu y alloys.  22:16914-16925. 2020-01-01
A quantum biochemistry investigation of the protein-protein interactions for the description of allosteric modulation on biomass-degrading chimera.  22:25936-25948. 2020-01-01
A simple scheme for finding magnetic aromatic hydrocarbon molecules.  22:5882-5892. 2020-01-01
A thermodynamic view on the microsolvation of ions by rare gas: application to Li + with argon.  22:10882-10892. 2020-01-01
A thermodynamic view on the microsolvation of ions by rare gas: application to Li with argon.  22:10882-10892. 2020-01-01
Ab initio insights into the stabilization and binding mechanisms of MoS 2 nanoflakes supported on graphene.  22:26865-26875. 2020-01-01
Ab initio investigation of quantum size effects on the adsorption of CO 2 , CO, H 2 O, and H 2 on transition-metal particles.  22:8998-9008. 2020-01-01
Ab initio investigation of the formation mechanism of nano-interfaces between 3d-late transition-metals and ZrO 2 nanoclusters.  22:8067-8076. 2020-01-01
Ab initio investigation of the role of transition-metal dopants in the adsorption properties of ethylene glycol on doped Pt(100) surfaces.  22:17646-17658. 2020-01-01
Adsorption of CO 2 and CH 4 in MIL-47 investigated by the 3D-RISM molecular theory of solvation.  22:13240-13247. 2020-01-01
Adsorption of CO and CH in MIL-47 investigated by the 3D-RISM molecular theory of solvation.  22:13240-13247. 2020-01-01
All-perylene-derivative for white light emitting diodes.  1:1-20750. 2020-01-01
An Inelastic Neutron Scattering, Raman, Far-Infrared, and Molecular Dynamics Study of the Intermolecular Dynamics of Two Ionic Liquids..  10:01-9085. 2020-01-01
An ab initio investigation of the adsorption properties of water on binary AlSi clusters.  22:24669-24676. 2020-01-01
Assessing the Structure and First Hyperpolarizability of Li@B H in Solution: a Sequential QM/MM Study Using the ASEC-FEG Method.  22:17314-17324. 2020-01-01
Assessing the Structure and First Hyperpolarizability of Li@B 10 H 14 in Solution: a Sequential QM/MM Study Using the ASEC-FEG Method.  1:1-17324. 2020-01-01
Binding of divalent cations to acetate: molecular simulations guided by Raman spectroscopy.  22:24014-24027. 2020-01-01
Can one use the electronic absorption spectra of metalloporphyrins to benchmark electronic structure methods? A case study on the cobalt porphyrin.  22:23886-23898. 2020-01-01
Cation and anion electrochemically assisted solid-state transformations of malachite green.  22:1502-1510. 2020-01-01
Charge regulation of colloidal particles in aqueous solutions.  22:24712-24728. 2020-01-01
Colloidal particle deposition on microchannel walls, for attractive and repulsive surface potentials.  22:17236-17246. 2020-01-01
Computational Mechanistic Investigation of the Fe + CO → FeO + CO Reaction.  22:16943-16948. 2020-01-01
Computational mechanistic investigation of the Fe + CO 2 → FeO + CO reaction.  22:16943-16948. 2020-01-01
Correlation between structural and optical characteristics of conjugated copolymers differing by a Si bridge atom.  22:19923-19931. 2020-01-01
Deterministic Control of Surface Mounted Metal-Organic Frameworks Growth Orientation on Metallic and Insulating Surfaces.  22:5839-5846. 2020-01-01
Deterministic control of surface mounted metal-organic framework growth orientation on metallic and insulating surfaces.  22:5839-5846. 2020-01-01
Dopamine oxidation at gold electrodes: mechanism and kinetics near neutral pH.  22:607-614. 2020-01-01
Effects of non-halogenated solvent on the main properties of a solution-processed polymeric thin film for photovoltaic applications: a computational study.  22:9693-9702. 2020-01-01
Electron Transfer and Conductance Quantum.  22:26109-26112. 2020-01-01
Electronic, optical and thermoelectric properties of boron-doped nitrogenated holey graphene.  22:21147-21157. 2020-01-01
Energetics of CO and H O adsorption on alkaline earth metal doped TiO.  22:15600-15607. 2020-01-01
Energetics of CO 2 and H 2 O adsorption on alkaline earth metal doped TiO 2.  22:15600-15607. 2020-01-01
Examining the degradation of environmentally-daunting per- and poly-fluoroalkyl substances from a fundamental chemical perspective.  22:17659. 2020-01-01
Exploring charge density distribution and electronic properties of hybrid organic-germanium layers.  22:22055-22065. 2020-01-01
Exploring doping or vacancy-modified graphene-based electrodes for applications in asymmetric supercapacitors.  22:3906-3913. 2020-01-01
First-principles study of carbon nanothreads derived from five-membered heterocyclic rings: thiophene, furan and pyrrole.  23:2055-2062. 2020-01-01
Formation of resonances and anionic fragments upon electron attachment to benzaldehyde.  22:8171-8181. 2020-01-01
Graphenylene-based nanoribbons for novel molecular electronic devices.  22:28365-28375. 2020-01-01
Growth and formation mechanism of shape-selective preparation of ZnO structures: correlation of structural, vibrational and optical properties.  22:6548-7339. 2020-01-01
How charge regulation and ion-surface affinity affect the differential capacitance of an electrical double layer.  22:18229-18238. 2020-01-01
How many solvent molecules are required to solvate chiral 1,2-diols with hydrogen bonding solvents? A VCD spectroscopic study.  22:1525-1533. 2020-01-01
Hyper-Rayleigh scattering in 2D redox exfoliated semi-metallic ZrTe transition metal dichalcogenide.  22:27845-27849. 2020-01-01
Hyper-Rayleigh scattering in 2D redox exfoliated semi-metallic ZrTe 2 transition metal dichalcogenide.  22:27845-27849. 2020-01-01
Impact of anion shape on Li + solvation and on transport properties for lithium-air batteries: a molecular dynamics study.  22:00-15852. 2020-01-01
Intermolecular interactions of cn-716 and Acyl-KR-aldehyde dipeptide inhibitors against Zika virus.  *:*-15695. 2020-01-01
Intra-octahedral distortion on lamellar potassium niobate K 4 Nb 6 O 17 : a periodic DFT study of structural, electronic and vibrational properties.  22:16562-16570. 2020-01-01
Intra-octahedral distortion on lamellar potassium niobate K4Nb6O17: a periodic DFT study of structural, electronic and vibrational properties.  000:000. 2020-01-01
Introducing mesoscopic charge transfer rates into molecular electronics.  22:10828-10832. 2020-01-01
Investigating structure-charge transport relationships in thiophene substituted naphthyridine crystalline materials by computational model systems.  22:25315-25324. 2020-01-01
Iron and oxygen vacancies at the hematite surface: pristine case and with a chlorine adatom.  22:25380-25389. 2020-01-01
Low-energy electron scattering by cyanamide: anion spectra and dissociation pathways.  22:7894-7902. 2020-01-01
Magnetic studies of polylactic- -glicolic acid nanocapsules loaded with selol and γ-Fe O nanoparticles.  22:21042-21058. 2020-01-01
Magnetic studies of polylactic- co -glicolic acid nanocapsules loaded with selol and γ-Fe 2 O 3 nanoparticles.  22:21042-21058. 2020-01-01
Modeling microsolvation clusters with electronic-structure calculations guided by analytical potentials and predictive machine learning techniques.  23:1738-1749. 2020-01-01
Modelling the bulk properties of ambient pressure polymorphs of zirconia.  22:6660-6676. 2020-01-01
Modulation of band alignment with water redox potentials by biaxial strain on orthorhombic NaTaO 3 thin films.  22:23810-23815. 2020-01-01
Molybdenum defect complexes in bismuth vanadate.  22:16277-16285. 2020-01-01
Nanogap-based all-electronic DNA sequencing device using MoS2 monolayers.  22:27053-27059. 2020-01-01
Nanogap-based all-electronic DNA sequencing devices using MoS 2 monolayers.  22:27053-27059. 2020-01-01
Nanoscale kinetics of amorphous calcium carbonate precipitation in H O and D O.  22:22107-22115. 2020-01-01
New insights on the ESIPT process based on solid-state data and state-of-the-art computational methods.  1:1-1155. 2020-01-01
Non-Covalent Interactions and their Impact on the Complexation Thermodynamics of Noble Gases with Methanol.  1:1-17180. 2020-01-01
On the structural stability and optical properties of germanium-based schwarzites: a density functional theory investigation.  22:16286-16293. 2020-01-01
Optical and dielectric properties of lead perovskite and iodoplumbate complexes: an ab initio study.  22:18423-18434. 2020-01-01
Optical and dielectric properties of lead perovskite and iodoplumbate complexes: an study.  22:18423-18434. 2020-01-01
Phase diagrams and dynamical evolution of the triple-pathway electro-oxidation of formic acid on platinum.  22:1078-1091. 2020-01-01
Photophysical and electrochemical properties of two -A B-corroles: differences between phenyl or pyrenyl groups at the -10 position.  22:16965-16977. 2020-01-01
Photophysical and electrochemical properties of two trans -A 2 B-corroles: differences between phenyl or pyrenyl groups at the meso -10 position.  22:16965-16977. 2020-01-01
Physical properties of new ordered bimetallic phases M Cd PS (M = Zn , Ni , Co , Mn ).  22:8315-8324. 2020-01-01
Physical properties of new ordered bimetallic phases M 0.25 Cd 0.75 PS 3 (M = Zn II , Ni II , Co II , Mn II ).  22:8315-8324. 2020-01-01
Polyphosphates can stabilize but also aggregate colloids.  22:15-19. 2020-01-01
Promoting effect of tungsten carbide on the catalytic activity of Cu for CO reduction.  22:13666-13679. 2020-01-01
Protocol for optically pumping AlH to a pure quantum state.  22:24423-24430. 2020-01-01
Quantifying how step-wise fluorination tunes local solute hydrophobicity, hydration shell thermodynamics and the quantum mechanical contributions of solute-water interactions.  22:22997-23008. 2020-01-01
Quick-EXAFS and Raman monitoring of activation, reaction and deactivation of NiCu catalysts obtained from hydrotalcite-like precursors.  22:18835-18848. 2020-01-01
Raman spectroscopic insights into the glass transition of poly(methyl methacrylate).  23:1649-1665. 2020-01-01
Rate Coefficients and Product Branching Ratios for (E)-2-Butenal + H Reactions.  22:14246-14254. 2020-01-01
Rate coefficients and product branching ratios for ( E )-2-butenal + H reactions.  22:14246-14254. 2020-01-01
Reassessing destructive quantum interference in azulene-based devices.  22:3653-3660. 2020-01-01
Role of heat treatment on the structural and luminescence properties of Yb /Ln (Ln = Tm, Ho and Er) Co-doped LaF Nanoparticles.  22:45. 2020-01-01
Role of heat treatment on the structural and luminescence properties of Yb 3+ /Ln 3+ (Ln = Tm, Ho and Er) Co-doped LaF 3 Nanoparticles.  22:24535-24543. 2020-01-01
SAXS signature of the lamellar ordering of ionic domains of perfluorinated sulfonic-acid ionomers by electric and magnetic field-assisted casting.  22:13764-13779. 2020-01-01
Salt parameterization can drastically affect the results from classical atomistic simulations of water desalination by MoS 2 nanopores.  22:11053-11061. 2020-01-01
Screening effect of CVD graphene on the surface free energy of substrates.  22:16672-16680. 2020-01-01
Selective bond breaking of halothane induced by electron transfer in potassium collisions.  22:23837-23846. 2020-01-01
Simulations of X-ray absorption spectroscopy and energetic conformation of N-heterocyclic carbenes on Au(111).  22:21504-21511. 2020-01-01
Solvate ionic liquids based on lithium bis(trifluoromethanesulfonyl)imide-glyme systems: coordination in MD simulations with scaled charges.  22:525-535. 2020-01-01
Specific ion effects control the thermoelastic behavior of nanolayered materials: the case of crystalline alkali-silica reaction products.  22:27800-27810. 2020-01-01
Stability, edges passivate effect, electronic and transport properties of POPGraphene nanoribbons.  23:2483-2490. 2020-01-01
Structural and electronic properties of NaTaO cubic nanowires.  22:7250-7258. 2020-01-01
Structural and magnetic properties of a defective graphene buffer layer grown on SiC(0001): a DFT study.  22:16096-16106. 2020-01-01
Structure, Electronic Properties, Morphology Evolution, and Photocatalytic Activity in PbMoO and Pb Ca Sr MoO (x= 0.1, 0.2, 0.3, 0.4 and 0.5) Solid Solutions.  22:25876-25891. 2020-01-01
Structure, electronic properties, morphology evolution, and photocatalytic activity in PbMoO 4 and Pb 1−2x Ca x Sr x MoO 4 ( x = 0.1, 0.2, 0.3, 0.4 and 0.5) solid solutions.  22:25876-25891. 2020-01-01
Study of the antibacterial activity of p-tert- butylcalix[6]arene and its effect on a membrane model: Molecular Dynamics and Langmuir films studies.  1:1-1. 2020-01-01
Supramolecular architecture and electrical conductivity in organic semiconducting thin films.  22:13554-13562. 2020-01-01
Surface-orientation- and ligand-dependent quenching of the spin magnetic moment of Co porphyrins adsorbed on Cu substrates.  22:12688-12696. 2020-01-01
Tailoring the physical and chemical properties of Sn 1−x Co x O 2 nanoparticles: an experimental and theoretical approach.  1:1-13. 2020-01-01
The Nanoscopic Principles of Capacitive Ion Sensing Interfaces.  22:3770-3774. 2020-01-01
The Role of A-Cations in the Polymorphic Stability and Optoelectronic Properties of Lead-free ASnI3 Perovskites.  23:2286-2297. 2020-01-01
The antibacterial activity of -butylcalix[6]arene and its effect on a membrane model: molecular dynamics and Langmuir film studies.  22:6154-6166. 2020-01-01
The preferred geometry of hydroperoxides is the result of an interplay between electrostatics and hyperconjugation..  22:27173-27177. 2020-01-01
The role of osmolytes in the temperature-triggered conformational transition of poly( N -vinylcaprolactam): an experimental and computational study.  22:5301-5313. 2020-01-01
The shift in urea orientation at protein surfaces at low pH is compatible with a direct mechanism of protein denaturation.  22:354-367. 2020-01-01
The simultaneous recognition mechanism of cations and anions using macrocyclic-iodine structures: insights from dispersion-corrected DFT calculations.  22:23795-23803. 2020-01-01
The urokinase plasminogen activator binding to its receptor: a quantum biochemistry description within an in/homogeneous dielectric function framework with application to uPA-uPAR peptide inhibitors.  22:3570-3583. 2020-01-01
Theoretical Free Energy Profile and Benchmarking of Functionals for Amino-Thiourea Organocatalyzed Nitro-Michael Addition Reaction.  22:11529-11536. 2020-01-01
Tripentaphenes: two-dimensional acepentalene-based nanocarbon allotropes.  22:23195-23206. 2020-01-01
True absolute determination of photoluminescence quantum yields by coupling multiwavelength thermal lens and photoluminescence spectroscopy.  -:--25164. 2020-01-01
Tuning the Photocatalytic Water-Splitting Capability of Two-Dimensional α-In Se by Strain-Driven Band Gap Engineering for H Production.  22:3520-3526. 2020-01-01
Tuning the Photocatalytic Water-Splitting Capability of Two-Dimensional α-In 2 Se 3 by Strain-Driven Band Gap Engineering for H 2 Production.  22:3520-3526. 2020-01-01
Tuning the photocatalytic water-splitting capability of two-dimensional α-In 2 Se 3 by strain-driven band gap engineering.  22:3520-3526. 2020-01-01
Turing patterns modulation by chemical gradient in isothermal and non-isothermal conditions.  22:7507-7515. 2020-01-01
Uncommon biphasic behaviour induced by very high metal ion concentrations in HCl/H O/[P ]Cl and HCl/H O/PEG-600 systems.  22:23226-23236. 2020-01-01
Understanding the electronic properties of BaTiO 3 and Er 3+ doped BaTiO 3 films through confocal scanning microscopy and XPS: the role of oxygen vacancies.  22:1010-15034. 2020-01-01
Understanding the unorthodox stabilization of liquid phase exfoliated molybdenum disulfide (MoS ) in water medium.  22:1457-1465. 2020-01-01
Understanding the unorthodox stabilization of liquid phase exfoliated molybdenum disulfide (MoS 2 ) in water medium.  22:1457-1465. 2020-01-01
Unprecedented multiphonon vibronic transitions of erbium ions on copper nanoparticles-containing tellurite glasses.  22:13118-13122. 2020-01-01
Unprecedented multiphonon vibronic transitions of erbium ions on copper nanoparticles-containing tellurite glasses.  22:13118-13122. 2020-01-01
Use of scavenger agents in heterogeneous photocatalysis: truths, half-truths, and misinterpretations.  22:15723-15733. 2020-01-01
Using coarse-grained molecular dynamics to rationalize biomolecule solubilization mechanisms in ionic liquid-based colloidal systems.  22:24771-24783. 2020-01-01
What is the driving force behind molecular triangles and their guests? A quantum chemical perspective about host-guest interactions.  22:19213-19222. 2020-01-01
investigation of quantum size effects on the adsorption of CO , CO, H O, and H on transition-metal particles.  22:8998-9008. 2020-01-01
investigation of the formation mechanism of nano-interfaces between 3d-late transition-metals and ZrO nanoclusters.  22:8067-8076. 2020-01-01
investigation of the role of transition-metal dopants in the adsorption properties of ethylene glycol on doped Pt(100) surfaces.  22:17646-17658. 2020-01-01
... mais

tem uma área de assunto

• ASTRONOMIA / FISICA
• BIOTECNOLOGIA
• CIENCIA DA COMPUTACAO
• CIENCIA DE ALIMENTOS
• CIENCIAS AGRARIAS I
CIENCIAS AMBIENTAIS
CIENCIAS BIOLOGICAS I
CIENCIAS BIOLOGICAS II
ENGENHARIAS I
ENGENHARIAS II
ENGENHARIAS III
ENGENHARIAS IV
ENSINO
FARMACIA
INTERDISCIPLINAR
MATEMATICA / PROBABILIDADE E ESTATISTICA
MATERIAIS
MEDICINA I
MEDICINA II
ODONTOLOGIA
QUIMICA
... mais

publisher

• Royal Society of Chemistry

is open access

• False invalid format

is in DOAJ

• False invalid format

2 year mean citedness

• 3.040538238800886

H index

• 274

i10 index

• 27866

ISSN-L

• 1463-9076

openalex identifier

• https://openalex.org/S181332294

International Standard Serial Number (ISSN)

• 1463-9076
• 1463-9084