Works matching IS 01928651 AND DT 2020 AND VI 41 AND IP 29

Results: 8

Spin‐inversion mechanisms in O<sub>2</sub> binding to a model heme compound: A perspective from nonadiabatic wave packet calculations.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 29, p. 2527, doi. 10.1002/jcc.26409

By:

Saito, Kohei;
Watabe, Yuya;
Miyazaki, Takaaki;
Takayanagi, Toshiyuki;
Hasegawa, Jun‐ya

Publication type:

Article

Phasepy: A Python based framework for fluid phase equilibria and interfacial properties computation.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 29, p. 2504, doi. 10.1002/jcc.26405

By:

Chaparro, Gustavo;
Mejía, Andrés

Publication type:

Article

Toward universal substituent constants: Model chemistry sensitivity of descriptors from the quantum theory of atoms in molecules.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 29, p. 2485, doi. 10.1002/jcc.26404

By:

Lefrancois‐Gagnon, Kevin M.;
Mawhinney, Robert C.

Publication type:

Article

Nonrigid water octamer: Computations with the 8‐cube.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 29, p. 2469, doi. 10.1002/jcc.26402

By:

Balasubramanian, Krishnan

Publication type:

Article

Assessing the validity of DLPNO‐CCSD(T) in the calculation of activation and reaction energies of ubiquitous enzymatic reactions.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 29, p. 2459, doi. 10.1002/jcc.26401

By:

Paiva, Pedro;
Ramos, Maria J.;
Fernandes, Pedro A.

Publication type:

Article

Block deformation analysis: Density matrix blocks as intramolecular deformation density.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 29, p. 2446, doi. 10.1002/jcc.26400

By:

Ravaei, Isa;
Azami, Seyed Mohammad

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2020, v. 41, n. 29, p. 2441, doi. 10.1002/jcc.25988
Publication type:: Article

Cover Image.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 29, p. C1, doi. 10.1002/jcc.25987

By:

Saito, Kohei;
Watabe, Yuya;
Miyazaki, Takaaki;
Takayanagi, Toshiyuki;
Hasegawa, Jun‐ya

Publication type:

Article