Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 10
Results: 14
Revitalizing Spin Natural Orbital Analysis: Electronic Structures of Mixed‐Valence Compounds, Singlet Biradicals, and Antiferromagnetically Coupled Systems.
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- Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1172, doi. 10.1002/jcc.25762
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A semiclassical initial‐value representation for quantum propagator and boltzmann operator.
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- Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1161, doi. 10.1002/jcc.25751
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An ab initio‐based global potential energy surface for the SH<sub>3</sub> system and full‐dimensional state‐to‐state quantum dynamics study for the H<sub>2</sub> + HS → H<sub>2</sub>S + H reaction.
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- Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1151, doi. 10.1002/jcc.25746
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Reaction mechanism of NO with hydrolysates of NAMI‐A: an MD simulation by combining the QM/MM(ABEEM) with the MD‐FEP method.
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- Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1141, doi. 10.1002/jcc.25734
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Fully optimized implementation of the cluster‐in‐molecule local correlation approach for electron correlation calculations of large systems.
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- Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1130, doi. 10.1002/jcc.25730
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Performance of the VBSCF method for pericyclic and π bond shift reactions.
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- Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1123, doi. 10.1002/jcc.25729
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Accurate heats of formation of polycyclic saturated hydrocarbons predicted by using the XYG3 type of doubly hybrid functionals.
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- Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1113, doi. 10.1002/jcc.25726
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TGMin: An efficient global minimum searching program for free and surface‐supported clusters.
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- Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1105, doi. 10.1002/jcc.25649
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Massively parallelization strategy for material simulation using high‐dimensional neural network potential.
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- Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1091, doi. 10.1002/jcc.25636
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Effect of an underdamped vibration with both diagonal and off‐diagonal exciton–phonon interactions on excitation energy transfer.
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- Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1097, doi. 10.1002/jcc.25611
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Quantum dynamics of vibration–vibration energy transfer for vibrationally excited HF colliding with H<sub>2</sub>.
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- Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1084, doi. 10.1002/jcc.25598
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Investigating detailed mechanism of hydrogen molecules adsorbing on single‐wall carbon nanotubes using fitted force field parameters containing carbon–carbon interactions.
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- Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1073, doi. 10.1002/jcc.25593
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Issue Information.
- Published in:
- Journal of Computational Chemistry, 2019, v. 40, n. 10, p. 1067, doi. 10.1002/jcc.25474
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Cover Image, Volume 40, Issue 10.
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- Journal of Computational Chemistry, 2019, v. 40, n. 10, p. C1, doi. 10.1002/jcc.25391
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- Article