Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 32
Results: 9
Local perturbations of periodic systems. Chemisorption and point defects by GoGreenGo.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2352, doi. 10.1002/jcc.26766
- By:
- Publication type:
- Article
XEDA, a fast and multipurpose energy decomposition analysis program.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2341, doi. 10.1002/jcc.26765
- By:
- Publication type:
- Article
Feshbach resonances in D + HD(v = 1, j = 0) reaction at low collision energies.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2334, doi. 10.1002/jcc.26763
- By:
- Publication type:
- Article
Advances in vibrational configuration interaction theory ‐ part 1: Efficient calculation of vibrational angular momentum terms.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2321, doi. 10.1002/jcc.26762
- By:
- Publication type:
- Article
Evaluation of a new series of pyrazole derivatives as a potent epidermal growth factor receptor inhibitory activity: QSAR modeling using quantum‐chemical descriptors.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2306, doi. 10.1002/jcc.26761
- By:
- Publication type:
- Article
A complex Gaussian approach to molecular photoionization.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2294, doi. 10.1002/jcc.26760
- By:
- Publication type:
- Article
Repurposing fusion inhibitor peptide against SARS‐CoV‐2.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2283, doi. 10.1002/jcc.26758
- By:
- Publication type:
- Article
An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2264, doi. 10.1002/jcc.26757
- By:
- Publication type:
- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 32, p. 2259, doi. 10.1002/jcc.26349
- Publication type:
- Article