A perturbation‐based super‐CI approach for the orbital optimization of a CASSCF wave function.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 14, p. 1463, doi. 10.1002/jcc.25801
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- Publication type:
- Article
Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 14
Results: 8
1
2
Excited state tracking during the relaxation of coordination compounds.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 14, p. 1420, doi. 10.1002/jcc.25800
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- Publication type:
- Article
3
Interaction of Metamitron and Fenhexamid with Ca<sup>2+</sup>‐Montmorillonite Clay Surfaces: A Density Functional Theory Molecular Dynamics Study.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 14, p. 1449, doi. 10.1002/jcc.25799
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- Publication type:
- Article
4
An unconventional ligand‐binding mechanism of substrate‐binding proteins: MD simulation and Markov state model analysis of BtuF.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 14, p. 1440, doi. 10.1002/jcc.25798
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- Publication type:
- Article
5
Modeling large protein–glycosaminoglycan complexes using a fragment‐based approach.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 14, p. 1429, doi. 10.1002/jcc.25797
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- Publication type:
- Article
6
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 14, p. 1415, doi. 10.1002/jcc.25482
- Publication type:
- Article
7
Cover Image, Volume 40, Issue 14.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 14, p. C1, doi. 10.1002/jcc.25479
- Publication type:
- Article
8
Accelerating AIREBO: Navigating the Journey from Legacy to High‐Performance Code.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 14, p. 1471, doi. 10.1002/jcc.25796
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- Publication type:
- Article