Issue Information.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 24, p. 1, doi. 10.1002/qua.26540
- Publication type:
- Article
Works matching IS 00207608 AND DT 2020 AND VI 120 AND IP 24
Results: 16
1
2
Cover Image, Volume 120, Issue 24.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 24, p. 1, doi. 10.1002/qua.26539
- Publication type:
- Article
3
Nonlinear response properties of atomic hydrogen under quantum plasma environment: A time‐dependent variation perturbation study on hyperpolarizability and two‐photon excitations.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 24, p. 1, doi. 10.1002/qua.26422
- By:
- Publication type:
- Article
4
First‐principle investigation of XSrH<sub>3</sub> (X = K and Rb) perovskite‐type hydrides for hydrogen storage.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 24, p. 1, doi. 10.1002/qua.26419
- By:
- Publication type:
- Article
5
The catalytic performance of metal‐free defected carbon catalyst towards acetylene hydrochlorination revealed from first‐principles calculation.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 24, p. 1, doi. 10.1002/qua.26418
- By:
- Publication type:
- Article
6
Half‐metallicity, magnetism, mechanical, thermal, and phonon properties of FeCrTe and FeCrSe half‐Heusler alloys under pressure.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 24, p. 1, doi. 10.1002/qua.26417
- By:
- Publication type:
- Article
7
Molecular electrostatic potential at nuclear position as a new concept in evaluation of the substitution effects of intramolecular B/N frustrated Lewis pairs in H<sub>2</sub> splitting and CO<sub>2</sub> reduction.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 24, p. 1, doi. 10.1002/qua.26416
- By:
- Publication type:
- Article
8
Identification of decomposition reactions for HMDSO organosilicon using quantum chemical calculations.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 24, p. 1, doi. 10.1002/qua.26415
- By:
- Publication type:
- Article
9
Analytic first and second derivatives of the energy in the fragment molecular orbital method combined with molecular mechanics.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 24, p. 1, doi. 10.1002/qua.26414
- By:
- Publication type:
- Article
10
Investigation of structural and magnetoelectronic properties of new half‐metallic Heusler alloys Ru<sub>2</sub>VGe<sub>x</sub>Sb<sub>1</sub><sub>−x</sub> (x = 0, 0.5 and 1): A density functional theory study.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 24, p. 1, doi. 10.1002/qua.26413
- By:
- Publication type:
- Article
11
Effect on the aromaticity of heterocyclic ligands by coordination with ruthenium electron‐withdrawing metal centers.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 24, p. 1, doi. 10.1002/qua.26412
- By:
- Publication type:
- Article
12
Stereodynamics of the Ca + HCl → CaCl + H molecular reaction imposed by the rotational‐excited states of HCl.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 24, p. 1, doi. 10.1002/qua.26411
- By:
- Publication type:
- Article
13
Theoretic quantum information entropies for the generalized hyperbolic potential.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 24, p. 1, doi. 10.1002/qua.26410
- By:
- Publication type:
- Article
14
Theoretical exploration on the vibrational and mechanical properties of M<sub>3</sub>C<sub>2</sub>/M<sub>3</sub>C<sub>2</sub>T<sub>2</sub> MXenes.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 24, p. 1, doi. 10.1002/qua.26409
- By:
- Publication type:
- Article
15
Insight and performance of LC‐DFT vs DFT in the NMR shielding and chemical shift calculations: Case of CHClCHCF3.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 24, p. 1, doi. 10.1002/qua.26408
- By:
- Publication type:
- Article
16
Quantum chemical study on the sensing properties of Pt‐decorated BC<sub>3</sub> nanotube toward metronidazole drug.
- Published in:
- International Journal of Quantum Chemistry, 2020, v. 120, n. 24, p. 1, doi. 10.1002/qua.26407
- By:
- Publication type:
- Article