Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 19

Results: 7

Understanding the intermolecular Diels–Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 19, p. 1364, doi. 10.1002/jcc.26548

By:

Merzoud, Lynda;
Guégan, Frédéric;
Chermette, Henry;
Morell, Christophe

Publication type:

Article

Comment on "Superposition of Waves or Densities: Which Is the Nature of Chemical Resonance?" [J. Comput. Chem. 2021, 42, 412–417].

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 19, p. 1338, doi. 10.1002/jcc.26696

By:

Weinhold, Frank;
Glendening, Eric D.

Publication type:

Article

The Extended Eighth‐Shell method for periodic boundary conditions with rotational symmetry.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 19, p. 1373, doi. 10.1002/jcc.26545

By:

Prasad, Samarjeet;
Simmonett, Andrew C.;
Meana‐Pañeda, Rubén;
Brooks, Bernard R.

Publication type:

Article

The comparison of structure, nature of bond, and electronic transitions in [M(η5‐Cp)(η5‐C60Me5)] (M = Fe2+, Ru2+, Os2+) hybrids and corresponding metallocenes; a theoretical study

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 19, p. 1354, doi. 10.1002/jcc.26542

By:

Hokmi, Samaneh;
Salehzadeh, Sadegh;
Gholiee, Yasin

Publication type:

Article

Dissociation of hydrogen peroxide in water and methanol through a biased molecular dynamics investigation.

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 19, p. 1344, doi. 10.1002/jcc.26539

By:

Dong, Hieu C.;
Ho, Thi H.;
Nguyen, Thu M.;
Kawazoe, Yoshiyuki;
Le, Hung M.

Publication type:

Article

Response to comment on "Superposition of waves or densities: Which is the nature of chemical resonance?".

Published in:

Journal of Computational Chemistry, 2021, v. 42, n. 19, p. 1341, doi. 10.1002/jcc.26523

By:

Wang, Yang

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2021, v. 42, n. 19, p. 1333, doi. 10.1002/jcc.26297
Publication type:: Article

Works matching IS 01928651 AND DT 2021 AND VI 42 AND IP 19

Understanding the intermolecular Diels–Alder cycloaddition promotion: Activation strain model/energy decomposition analysis model and conceptual density functional theory viewpoints.

Comment on "Superposition of Waves or Densities: Which Is the Nature of Chemical Resonance?" [J. Comput. Chem. 2021, 42, 412–417].

The Extended Eighth‐Shell method for periodic boundary conditions with rotational symmetry.

The comparison of structure, nature of bond, and electronic transitions in [M(η<sup>5</sup>‐Cp)(η<sup>5</sup>‐C<sub>60</sub>Me<sub>5</sub>)] (M = Fe<sup>2+</sup>, Ru<sup>2+</sup>, Os<sup>2+</sup>) hybrids and corresponding metallocenes; a theoretical study

Dissociation of hydrogen peroxide in water and methanol through a biased molecular dynamics investigation.

Response to comment on "Superposition of waves or densities: Which is the nature of chemical resonance?".

Issue Information.