Works matching IS 1432881X AND DT 2020 AND VI 139 AND IP 4
Results: 17
Foreword to the special issue on the "Electronic structure: principles and applications (ESPA 2018)" conference.
- Published in:
- 2020
- By:
- Publication type:
- Editorial
High-temperature rate constants for CH3OCOH + OH reactions: the effects of multiple structures and paths.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-02599-8
- By:
- Publication type:
- Article
New benzene dimers: an MRMP2 study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-02598-9
- By:
- Publication type:
- Article
Coupled cluster spectroscopic properties of the coinage metal nitrosyls, M–NO (M = Cu, Ag, Au).
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-02597-w
- By:
- Publication type:
- Article
Quantum mechanics meets scaling theory near the critical point.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-02596-x
- By:
- Publication type:
- Article
Theoretical investigation on the substituent effects of the C–H/π interaction.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-02595-y
- By:
- Publication type:
- Article
Theoretical study of the adsorption of diphenylalanine on pristine graphene.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-02594-z
- By:
- Publication type:
- Article
A new method for optimizing a set of nonlinear parameters: application in total Hartree–Fock atomic energy calculations.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-02593-0
- By:
- Publication type:
- Article
Theoretical O–CH3 bond dissociation enthalpies of selected aromatic and non-aromatic molecules.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-02592-1
- By:
- Publication type:
- Article
Intercalation of small molecules in alkali metal fullerides superconductors.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-02591-2
- By:
- Publication type:
- Article
Understanding the mechanism of [3 + 2] cycloaddition reaction of benzoisothiazole-2,2-dioxide-3-ylidene with nitrones.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-02589-w
- By:
- Publication type:
- Article
Heck arylation of acyclic olefins employing arenediazonium salts and chiral N,N ligands: new mechanistic insights from quantum-chemical calculations.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-02588-x
- By:
- Publication type:
- Article
DFT/TDDFT investigation on the structural and optical properties of Au13L clusters.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-02587-y
- By:
- Publication type:
- Article
Reference spaces for multireference coupled-cluster theory: the challenge of the CoH molecule.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-2584-1
- By:
- Publication type:
- Article
Gas-phase reaction mechanism of p-type doping in group III nitrides growth: auxiliary decomposition effect of H radicals on Cp2Mg.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-2583-2
- By:
- Publication type:
- Article
On fractional charge in molecules and materials.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-2580-5
- By:
- Publication type:
- Article
Electron nuclear dynamics with plane wave basis sets: complete theory and formalism.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 4, p. 1, doi. 10.1007/s00214-020-2578-z
- By:
- Publication type:
- Article