Grid-based state space exploration for molecular binding.
- Published in:
- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 710, doi. 10.1139/cjc-2022-0282
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- Publication type:
- Article
Works matching IS 00084042 AND DT 2023 AND VI 101 AND IP 9
Results: 17
1
2
Time-dependent multiconfiguration self-consistent-field and time-dependent optimized coupled-cluster methods for intense laser-driven multielectron dynamics.
- Published in:
- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 698, doi. 10.1139/cjc-2022-0297
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- Publication type:
- Article
3
Dicarbon defect in hexagonal boron nitride monolayer—a theoretical study.
- Published in:
- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 684, doi. 10.1139/cjc-2022-0291
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- Publication type:
- Article
4
Introduction to the WATOC Special Issue.
- Published in:
- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 578, doi. 10.1139/cjc-2023-0078
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- Publication type:
- Article
5
Efficient simulation of multielectron dynamics in molecules under intense laser pulses: implementation of the multiconfiguration time-dependent Hartree–Fock method based on the adaptive finite element method.
- Published in:
- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 664, doi. 10.1139/cjc-2022-0280
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- Publication type:
- Article
6
Predicting reaction barriers in solid-state systems under stress via second-order energy expansion.
- Published in:
- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 672, doi. 10.1139/cjc-2022-0278
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- Publication type:
- Article
7
Is explicitly correlated double-hybrid density functional theory advantageous for vibrational frequencies?
- Published in:
- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 656, doi. 10.1139/cjc-2022-0277
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- Publication type:
- Article
8
Do we need delocalised wavefunctions for the excited state dynamics of 1,1-difluoroethylene?
- Published in:
- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 745, doi. 10.1139/cjc-2022-0267
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- Publication type:
- Article
9
Intersystem crossing and intramolecular triplet excitation energy transfer in spiro[9,10-dihydro-9-oxoanthracene-10,2′-5′,6′-benzindan] investigated by DFT/MRCI methods.
- Published in:
- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 633, doi. 10.1139/cjc-2022-0259
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- Publication type:
- Article
10
Regioselectivity in Wacker oxidations of internal alkenes: antiperiplanar effects?
- Published in:
- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 579, doi. 10.1139/cjc-2022-0151
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- Publication type:
- Article
11
Teaching FAIR in computational chemistry: managing and publishing data using the twin tools of compute portals and repositories.
- Published in:
- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 725, doi. 10.1139/cjc-2022-0255
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- Publication type:
- Article
12
Massively parallel fragment-based quantum chemistry for large molecular systems: the serestipy software.
- Published in:
- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 641, doi. 10.1139/cjc-2022-0243
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- Publication type:
- Article
13
Dopamine delivery systems based on C<sub>60</sub> and C<sub>24</sub> with B and N as substituents.
- Published in:
- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 595, doi. 10.1139/cjc-2022-0234
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- Publication type:
- Article
14
Weak and strong π interactions between two monomers—assessed with local vibrational mode theory.
- Published in:
- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 615, doi. 10.1139/cjc-2022-0254
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- Publication type:
- Article
15
A molecular dynamics simulation investigation on the effects of Ser/Cys exchange in the Ser–cisSer–Lys catalytic triad of malonamidase E2.
- Published in:
- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 585, doi. 10.1139/cjc-2022-0140
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- Publication type:
- Article
16
The prospects of cation transfer to chalcogen nucleophiles.
- Published in:
- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 603, doi. 10.1139/cjc-2022-0222
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- Publication type:
- Article
17
Active learning for optimum experimental design—insight into perovskite oxides.
- Published in:
- Canadian Journal of Chemistry, 2023, v. 101, n. 9, p. 734, doi. 10.1139/cjc-2022-0198
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- Publication type:
- Article