Cover Image, Volume 118, Issue 16.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25790
- Publication type:
- Article
Works matching IS 00207608 AND DT 2018 AND VI 118 AND IP 16
Results: 23
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Cover Image, Volume 118, Issue 16.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25790
- Publication type:
- Article
3
Quinone‐based switches for candidate building blocks of molecular junctions with QTAIM and the stress tensor.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25676
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- Article
4
The keto→enol photoisomerization of N‐salicilydenemethylfurylamine: Nonadiabatic ab initio dynamics simulation.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25656
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- Publication type:
- Article
5
Accurate prediction of vertical electronic transitions of Ni(II) coordination compounds via time dependent density functional theory.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25655
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- Article
6
B−H<sub>b</sub>←:X (X= N, O, P, S, F, Cl, Br) interactions: A density functional study.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25654
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- Article
7
The nature of the chemical bond in borazine (B<sub>3</sub>N<sub>3</sub>H<sub>6</sub>), boroxine (B<sub>3</sub>O<sub>3</sub>H<sub>3</sub>), carborazine (B<sub>2</sub>N<sub>2</sub>C<sub>2</sub>H<sub>6</sub>), and related species.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25650
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8
Mechanistic dichotomy in the gas‐phase addition of NO<sub>3</sub> to polycyclic aromatic hydrocarbons: Theoretical study.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25641
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- Publication type:
- Article
9
Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25640
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- Publication type:
- Article
10
Accurate spectroscopic constants of the lowest three electronic states in halonitrenes with multireference configuration interaction.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25649
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- Article
11
Structural connectivity and formation mechanism of monometallic cluster fullerenes YCN@C<sub>n</sub> (n = 68–84).
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25647
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- Publication type:
- Article
12
Does the presence of water clusters induce the binding affinity of CK2 halogen ligands?: A quantum chemical perspective study.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25644
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- Publication type:
- Article
13
DFT study into the reaction mechanism of CO methanation over pure MoS<sub>2</sub>.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25643
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- Publication type:
- Article
14
Mechanism of nucleophilic fluorination promoted by bis‐tert‐alcohol‐functionalized crown‐6‐calix[4]arene.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25648
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- Publication type:
- Article
15
On the achievement of high fidelity and scalability for large‐scale diagonalizations in grid‐based DFT simulations.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25622
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- Article
16
Single Si atom supported on defective boron nitride nanosheet as a promising metal‐free catalyst for N<sub>2</sub>O reduction by CO or SO<sub>2</sub> molecule: A computational study.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25646
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- Publication type:
- Article
17
Fine speciation of active sites in zeolites by a CO probe: Dynamics and IR frequencies.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25625
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- Publication type:
- Article
18
Revisiting the foundations of the quantum theory of atoms in molecules: Some open problems.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25637
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- Article
19
Shape and core‐excited resonances of thionucleobases.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25634
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20
Influence of metal ion on chelate–aryl stacking interactions.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25629
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- Article
21
Accelerating Kohn‐Sham response theory using density fitting and the auxiliary‐density‐matrix method.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25639
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- Article
22
General build up of basis and matrix in the diagonalization approach. Determination of Kramers configuration state functions.
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- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25638
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23
Issue Information.
- Published in:
- International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25478
- Publication type:
- Article