Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 3
Results: 7
High performance global exploration of isomers and isomerization channels on quantum chemical potential energy surface of H<sub>5</sub>C<sub>2</sub>NO<sub>2</sub>.
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- Journal of Computational Chemistry, 2021, v. 42, n. 3, p. 192, doi. 10.1002/jcc.26446
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- Article
Comparative DFT study of vibrational, electronic, and optical properties of energetic alkali metal salts based on nitrogen‐rich 5‐aminotetrazole.
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- Journal of Computational Chemistry, 2021, v. 42, n. 3, p. 180, doi. 10.1002/jcc.26445
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- Article
A model electronic Hamiltonian to describe low‐lying d–d and metal‐to‐ligand charge‐transfer excited states of [Fe(bpy)<sub>3</sub>]<sup>2+</sup>.
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- Journal of Computational Chemistry, 2021, v. 42, n. 3, p. 166, doi. 10.1002/jcc.26444
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- Article
Refined metadynamics through canonical sampling using time‐invariant bias potential: A study of polyalcohol dehydration in hot acidic solutions.
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- Journal of Computational Chemistry, 2021, v. 42, n. 3, p. 156, doi. 10.1002/jcc.26443
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- Article
Assessment of local coupled cluster methods for excited states of BODIPY/Aza‐BODIPY families.
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- Journal of Computational Chemistry, 2021, v. 42, n. 3, p. 144, doi. 10.1002/jcc.26442
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- Article
De novo generation of optically active small organic molecules using Monte Carlo tree search combined with recurrent neural network.
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- Journal of Computational Chemistry, 2021, v. 42, n. 3, p. 136, doi. 10.1002/jcc.26441
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- Article
Issue Information.
- Published in:
- Journal of Computational Chemistry, 2021, v. 42, n. 3, p. 131, doi. 10.1002/jcc.26234
- Publication type:
- Article