Works matching IS 1432881X AND DT 2018 AND VI 137 AND IP 12
Results: 22
Molecular interactions in electron-groups embedding generalized valence bond picture.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2378-x
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- Article
Conical intersection properties unraveled by the position spread tensor.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2377-y
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- Article
Modeling induction phenomena in amino acid cation-π interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2376-z
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- Article
Structural, optical and nonlinear optical properties and TD-DFT analysis of heteroleptic bis-cyclometalated iridium(III) complex containing 2-phenylpyridine and picolinate ligands.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2396-8
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A fragment-based approximation of the Pauli kinetic energy.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2395-9
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- Article
Computational explanation for interaction between amino acid and nitrogen-containing graphene.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2392-z
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- Article
Dipolar cycloadditions and the "|Δμ| big is good" rule: a computational study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2391-0
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- Article
Spherical box model for London dispersion interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2374-1
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- Article
Comparison of halide donators based on pi···M (M = Cu, Ag, Au), pi···H and pi···halogen bonds.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2390-1
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Computational study on the hydrolysis of halomethanes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2389-7
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- Article
The Infrared spectrum of very large (periodic) systems: global versus fragment strategies—the case of three defects in diamond.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2380-3
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Electronic transport induced by edge modification of graphene electrodes in single molecular device.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2382-1
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- Article
Adsorption of NO, NO<sub>2</sub>, CO, H<sub>2</sub>O and CO<sub>2</sub> over isolated monovalent cations in faujasite zeolite: a periodic DFT investigation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2373-2
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- Article
Range-separated density-functional theory applied to the beryllium dimer and trimer.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2370-5
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- Article
Natural orbitals of the ground state of the two-electron harmonium atom.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2362-5
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- Article
Does the exchange-correlation kernel f<sub>xc</sub> have a very long-ranged dependence on the groundstate electron density?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2357-2
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Local and global interpolations along the adiabatic connection of DFT: a study at different correlation regimes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2354-5
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- Article
Multiple impurities and combined local density approximations in site-occupation embedding theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2368-z
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- Article
Quantum chemical calculations support pseudouridine synthase reaction through a glycal intermediate and provide details of the mechanism.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2361-6
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Transition state optimization of periodic systems using delocalized internal coordinates.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2367-0
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Editorial: in memoriam János G. Ángyán (1956-2017).
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- 2018
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- Obituary
Random phase approximation in projected oscillator orbitals.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2358-1
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- Article