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 H5C2NO2.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 3, p. 192, doi. 10.1002/jcc.26446

By:

Ohno, Koichi;
Kishimoto, Naoki;
Iwamoto, Takeaki;
Satoh, Hiroko;
Watanabe, Hiromasa

Publication type:

Article

Comparative DFT study of vibrational, electronic, and optical properties of energetic alkali metal salts based on nitrogen‐rich 5‐aminotetrazole.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 3, p. 180, doi. 10.1002/jcc.26445

By:

Jharapla, Prathap Kumar;
Mondal, Subrata;
Vaitheeswaran, Ganapathy

Publication type:

Article

A model electronic Hamiltonian to describe low‐lying d–d and metal‐to‐ligand charge‐transfer excited states of [Fe(bpy)3]2+.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 3, p. 166, doi. 10.1002/jcc.26444

By:

Iuchi, Satoru;
Koga, Nobuaki

Publication type:

Article

Refined metadynamics through canonical sampling using time‐invariant bias potential: A study of polyalcohol dehydration in hot acidic solutions.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 3, p. 156, doi. 10.1002/jcc.26443

By:

Kondo, Tomomi;
Sasaki, Takehiko;
Ruiz‐Barragan, Sergi;
Ribas‐Ariño, Jordi;
Shiga, Motoyuki

Publication type:

Article

Assessment of local coupled cluster methods for excited states of BODIPY/Aza‐BODIPY families.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 3, p. 144, doi. 10.1002/jcc.26442

By:

Feldt, Milica;
Brown, Alex

Publication type:

Article

De novo generation of optically active small organic molecules using Monte Carlo tree search combined with recurrent neural network.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 3, p. 136, doi. 10.1002/jcc.26441

By:

Tashiro, Motomichi;
Imamura, Yutaka;
Katouda, Michio

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2021, v. 42, n. 3, p. 131, doi. 10.1002/jcc.26234
Publication type:: Article

Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 3

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>.

Comparative DFT study of vibrational, electronic, and optical properties of energetic alkali metal salts based on nitrogen‐rich 5‐aminotetrazole.

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>.

Refined metadynamics through canonical sampling using time‐invariant bias potential: A study of polyalcohol dehydration in hot acidic solutions.

Assessment of local coupled cluster methods for excited states of BODIPY/Aza‐BODIPY families.

De novo generation of optically active small organic molecules using Monte Carlo tree search combined with recurrent neural network.

Issue Information.