Cover Image, Volume 118, Issue 9.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25628
- Publication type:
- Article
Works matching IS 00207608 AND DT 2018 AND VI 118 AND IP 9
Results: 21
1
2
Cover Image, Volume 118, Issue 9.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25628
- Publication type:
- Article
3
Cover Image, Volume 118, Issue 9.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25631
- Publication type:
- Article
4
Cover Image, Volume 118, Issue 9.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25628
- Publication type:
- Article
5
EDITORIAL.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25615
- Publication type:
- Article
6
Recent computational studies on transition‐metal carbon–hydrogen bond activation of alkanes.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25605
- By:
- Publication type:
- Article
7
Studies on neuraminidase inhibition.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25592
- By:
- Publication type:
- Article
8
Quantum mechanical DFT elucidation of CO<sub>2</sub> catalytic conversion mechanisms: Three examples.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25572
- By:
- Publication type:
- Article
9
Multiscale modeling of enzymes: QM‐cluster, QM/MM, and QM/MM/MD: A tutorial review.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25558
- By:
- Publication type:
- Article
10
Mechanistic study of CO/CO<sub>2</sub> conversion catalyzed by a biomimetic Ni(II)‐iminothiolate complex.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25555
- By:
- Publication type:
- Article
11
Mechanism and selectivity of rhodium‐catalyzed CH bond arylation of indoles.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25526
- By:
- Publication type:
- Article
12
Formation of Ag nanoparticles under electron beam irradiation: Atomistic origins from first‐principles calculations.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25551
- By:
- Publication type:
- Article
13
Toward separation of hydrogen isotopologues by exploiting zero‐point energy difference at strongly attractive adsorption site models.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25545
- By:
- Publication type:
- Article
14
On the photochemistry of Fe<sub>2</sub>(edt)(CO)<sub>4</sub>(PMe<sub>3</sub>)<sub>2</sub>, a [FeFe]‐hydrogenase model: A DFT/TDDFT investigation.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25537
- By:
- Publication type:
- Article
15
Role of purines on the copper‐catalyzed oxidative damage in biological systems: Protection versus promotion.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25527
- By:
- Publication type:
- Article
16
New atomistic model of pyrrole with improved liquid state properties and structure.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25554
- By:
- Publication type:
- Article
17
Dioxygenation of metal(II)‐cysteinato complexes in CDO biomimetic models: Can ruthenium and osmium reach iron performances?
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25525
- By:
- Publication type:
- Article
18
Computational study of the phosphoryl donor activity of dihydroxyacetone kinase from ATP to inorganic polyphosphate.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25520
- By:
- Publication type:
- Article
19
Issue Information.
- Published in:
- 2018
- Publication type:
- Table of Contents
20
General concepts, assumptions, drawbacks, and misuses in kinetic Monte Carlo and microkinetic modeling simulations applied to computational heterogeneous catalysis.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25518
- By:
- Publication type:
- Article
21
Complexes between cyclopentene and cyclopentyne derivatives with HCu and FCu: The importance of cyclization effects.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 9, p. 1, doi. 10.1002/qua.25489
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- Publication type:
- Article