Works matching IS 1432881X AND DT 2019 AND VI 138 AND IP 1
Results: 20
Polarization plays the key role in halogen bonding: a point-of-charge-based quantum mechanical study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2388-8
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- Article
The formation of urea in space. II. MP2 versus PM6 dynamics in determining bimolecular reaction products.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2385-y
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- Article
Computational evidence for the importance of lysine carboxylation in the reaction catalyzed by carboxyl transferase domain of pyruvate carboxylase: a QM/MM study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2408-8
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- Article
Nitric oxide oxidation on warped nanographene (C<sub>80</sub>H<sub>30</sub>): a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2407-9
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- Article
Effects of substitutional Mo and Cr on site occupation and diffusion of hydrogen in the β-phase vanadium hydride by first principles calculations.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2405-y
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- Article
Molecular mechanics of caffeic acid in food profilin allergens.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2404-z
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- Article
Effect of substituents on 3(S)-amino-1-hydroxy-3,4-dihydroquinolin-2(1H)-one: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2403-0
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- Article
Instability in pyramidal-tetrahedral structure including elements from group 14 induced by pseudo-Jahn-Teller effect.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2402-1
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- Article
Formation of OH radicals from the simplest Criegee intermediate CH<sub>2</sub>OO and water.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2401-2
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- Article
Computational assessment on the interaction of amantadine drug with B<sub>12</sub>N<sub>12</sub> and Zn<sub>12</sub>O<sub>12</sub> nanocages and improvement in adsorption behaviors by impurity Al doping.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2400-3
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- Article
Density functional studies on structural, electronic and magnetic properties of Rh<sub>n</sub> (n = 9-20) clusters and O-H bond of methanol activation by pure and ruthenium-doped rhodium clusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2399-5
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- Article
Evaluation of the quantum time-correlation functions employing the Hamilton-Jacobi dynamics framework.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2398-6
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- Article
Static polarizability and hyperpolarizability in atoms and molecules through a Cartesian-grid DFT.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2397-7
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- Article
Quantum chemical and theoretical kinetics studies on the reaction of hydroperoxyl radical with chlorine atom.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2394-x
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- Article
Spherical aromaticity and electron delocalization in C8 and B4N4 cubic systems.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2387-9
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- Article
Atomic orbitals revisited: generalized hydrogen-like basis sets for 2nd-row elements.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2386-x
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- Publication type:
- Article
Unraveling the sequence of the electronic flow along the water-assisted ring-opening reaction in mutagen MX.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2384-z
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- Article
A relative energy gradient (REG) study of the planar and perpendicular torsional energy barriers in biphenyl.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2383-0
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- Article
Complexes of 1-[3-geranyl-2,4,6-trihydroxyphenyl]-2-methylpropan-1-one with a Cu<sup>2+</sup> ion: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2019, v. 138, n. 1, p. 1, doi. 10.1007/s00214-018-2381-2
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- Article
J.G. Ángyán: a close friend.
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- 2019
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- Publication type:
- Obituary