Works matching IS 1432881X AND DT 2018 AND VI 137 AND IP 8
Results: 11
Hydrolysis of an organophosphorus pesticide: a theoretical investigation of the reaction mechanism for acephate.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 8, p. 1, doi. 10.1007/s00214-018-2301-5
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- Publication type:
- Article
Estimation of heats of formation for nitrogen-rich cations using G3, G4, and G4 (MP2) theoretical methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 8, p. 1, doi. 10.1007/s00214-018-2300-6
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- Article
Theoretical exploration of H<sub>2</sub>X (X = O, S, Se) and HY (Y = F, Cl, Br) assisted H<sub>2</sub>-release from ammonia-borane and related compounds: mechanistic insights from theoretical viewpoint.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 8, p. 1, doi. 10.1007/s00214-018-2299-8
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- Article
Cs<sup>+</sup>-π interactions and the design of macrocycles for the capture of environmental radiocesium (Cs-137): DFT, QTAIM, and CSD studies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 8, p. 1, doi. 10.1007/s00214-018-2298-9
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- Article
Theoretical investigations on stabilities, sensitivity, energetic performance and mechanical properties of CL-20/NTO cocrystal explosives by molecular dynamics simulation.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 8, p. 1, doi. 10.1007/s00214-018-2297-x
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- Article
Ground and low-lying excited states of DyCl studied by the four-component relativistic configuration interaction methods.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 8, p. 1, doi. 10.1007/s00214-018-2296-y
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- Article
The role of chlorine substituents in lichexanthones properties: the ionic and halogen bond interactions.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 8, p. 1, doi. 10.1007/s00214-018-2294-0
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- Publication type:
- Article
Dissociation and oxidation mechanism of methanol on Al<sub>12</sub>N<sub>12</sub> cage: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 8, p. 1, doi. 10.1007/s00214-018-2292-2
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- Publication type:
- Article
Simple computational screening of potential singlet fission molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 8, p. 1, doi. 10.1007/s00214-018-2290-4
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- Publication type:
- Article
On the q-deformed exponential-type potentials.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 8, p. 1, doi. 10.1007/s00214-018-2289-x
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- Publication type:
- Article
Scientific outline of Claudio Zicovich-Wilson.
- Published in:
- 2018
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- Publication type:
- Biography