Works matching IS 1432881X AND DT 2021 AND VI 140 AND IP 7
Results: 22
Growth of rare gases on coronene.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02782-5
- By:
- Publication type:
- Article
Molecular dynamics simulations of sodium nanoparticle deposition on magnesium oxide.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02780-7
- By:
- Publication type:
- Article
Femtosecond responses of hydrated DNA irradiated by ionizing rays focus on the sugar-phosphate part.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02778-1
- By:
- Publication type:
- Article
Effect of temperature on the structure of Pd<sub>8</sub> and Pd<sub>7</sub>Au<sub>1</sub> clusters: an Ab initio molecular dynamics approach.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02771-8
- By:
- Publication type:
- Article
A comprehensive investigation of structural features, electron delocalization, optoelectronic and anti-corrosion characteristics in furan oligomers by DFT/TDDFT method.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02760-x
- By:
- Publication type:
- Article
Which triel bond is stronger? TrHX⋯H<sub>2</sub>Y versus TrH<sub>2</sub>X⋯H<sub>2</sub>Y (Tr = Ga, In; X = F, Cl, Br, I; Y = O, S)
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02790-5
- By:
- Publication type:
- Article
A molecular electron density theory study of the [3 + 2] cycloaddition reaction of nitronic ester with methyl acrylate.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02789-y
- By:
- Publication type:
- Article
CO<sub>2</sub> electrochemical reduction to methane on transition metal porphyrin nitrogen-doped carbon material M@d-NC: theoretical insight.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02788-z
- By:
- Publication type:
- Article
Parallelization of deMon2k: an overview.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02786-1
- By:
- Publication type:
- Article
G<sub>0</sub>W<sub>0</sub> based on time-dependent auxiliary density perturbation theory.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02755-8
- By:
- Publication type:
- Article
Recognition of the three-dimensional structure of small metal nanoparticles by a supervised artificial neural network.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02795-0
- By:
- Publication type:
- Article
Perturbation approach to constrained electron transfer in density functional theory.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02798-x
- By:
- Publication type:
- Article
Exploring energy landscapes at the DFTB quantum level using the threshold algorithm: the case of the anionic metal cluster Au20-.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02748-7
- By:
- Publication type:
- Article
Intermediate complexes and activation energy for the Cl(<sup>2</sup>P) + SiH<sub>4</sub> hydrogen abstraction reaction: a difficult case.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02793-2
- By:
- Publication type:
- Article
Ab initio calculation of the excited states of nitropyrenes.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02791-4
- By:
- Publication type:
- Article
Quantum chemical investigation of the ground- and excited-state acidities of a dihydroxyfuranoflavylium cation.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02792-3
- By:
- Publication type:
- Article
Theoretical insight on the structural and electronic properties of (PdH)<sub>N</sub> (N = 10–35) clusters.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02794-1
- By:
- Publication type:
- Article
Implementation of the parallel-tempering molecular dynamics method in deMon2k and application to the water hexamer.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02765-6
- By:
- Publication type:
- Article
Optical properties of Ag29(BDT)12(TPP)4 in the VIS and UV and influence of ligand modeling based on real-time electron dynamics.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02783-4
- By:
- Publication type:
- Article
O—H and C—H bond dissociations in non-phenyl and phenyl groups: A DFT study with dispersion and long-range corrections.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02781-6
- By:
- Publication type:
- Article
Radical cation transfer in a guanine pair: an insight to the G-quadruplex structure role using constrained DFT/MM.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2021, v. 140, n. 7, p. 1, doi. 10.1007/s00214-021-02787-0
- By:
- Publication type:
- Article
Correction to: Multiresolution non-covalent interaction analysis for ligand–protein promolecular electron density distributions.
- Published in:
- 2021
- By:
- Publication type:
- Correction Notice