Barrier heights of hydrogen-transfer reactions with diffusion quantum monte carlo method.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 11, p. 798, doi. 10.1002/jcc.24750
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2017 AND VI 38 AND IP 11
Results: 10
1
2
Metallic monoboronyl compounds: Prediction of their structure and comparison with the cyanide analogues.
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- Journal of Computational Chemistry, 2017, v. 38, n. 11, p. 807, doi. 10.1002/jcc.24752
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- Publication type:
- Article
3
Saving time and energy with oversubscription and semi-direct Møller- Plesset second order perturbation methods.
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- Journal of Computational Chemistry, 2017, v. 38, n. 11, p. 830, doi. 10.1002/jcc.24756
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- Publication type:
- Article
4
A multipolar approach to the interatomic covalent interaction energy.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 11, p. 816, doi. 10.1002/jcc.24758
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- Publication type:
- Article
5
Cover Image, Volume 38, Issue 11.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 11, p. i, doi. 10.1002/jcc.24778
- Publication type:
- Article
6
Systematic study of the effect of HSE functional internal parameters on the electronic structure and band gap of a representative set of metal oxides.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 11, p. 781, doi. 10.1002/jcc.24744
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- Publication type:
- Article
7
Common folding processes of mini-proteins: Partial formations of secondary structures initiate the immediate protein folding.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 11, p. 790, doi. 10.1002/jcc.24748
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- Publication type:
- Article
8
New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 11, p. 842, doi. 10.1002/jcc.24713
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- Publication type:
- Article
9
Revealing the physical nature and the strength of charge-inverted hydrogen bonds by SAPT(DFT), MP2, SCS-MP2, MP2C, and CCSD(T) methods.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 11, p. 773, doi. 10.1002/jcc.24739
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- Publication type:
- Article
10
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2017, v. 38, n. 11, p. 767, doi. 10.1002/jcc.24616
- Publication type:
- Article