Works matching IS 01928651 AND DT 2019 AND VI 40 AND IP 4

Results: 9

On the accurate estimation of free energies using the jarzynski equality.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 4, p. 688, doi. 10.1002/jcc.25754

By:

Arrar, Mehrnoosh;
Boubeta, Fernando Martín;
Szretter, Maria Eugenia;
Sued, Mariela;
Boechi, Leonardo;
Rodriguez, Daniela

Publication type:

Article

Investigations of the hydrogen bond in the crystals of tropolone and thiotropolone via car‐parrinello and path integral molecular dynamics.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 4, p. 671, doi. 10.1002/jcc.25753

By:

Durlak, Piotr;
Latajka, Zdzisław

Publication type:

Article

Benchmark study of popular density functionals for calculating binding energies of three‐center two‐electron bonds.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 4, p. 657, doi. 10.1002/jcc.25752

By:

Cui, Cheng‐Xing;
Xu, Dongdong;
Ding, Bo‐Wen;
Qu, Ling‐Bo;
Zhang, Yu‐Ping;
Lan, Yu

Publication type:

Article

Using density based indexes to characterize excited states evolution.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 4, p. 650, doi. 10.1002/jcc.25750

By:

Maschietto, Federica;
Sanz García, Juan;
Campetella, Marco;
Ciofini, Ilaria

Publication type:

Article

Big data analysis of ab Initio molecular integrals in the neglect of diatomic differential overlap approximation.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 4, p. 638, doi. 10.1002/jcc.25748

By:

Wu, Xin;
Dral, Pavlo O.;
Koslowski, Axel;
Thiel, Walter

Publication type:

Article

DiTe2: Calculating the diffusion tensor for flexible molecules.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 4, p. 697, doi. 10.1002/jcc.25742

By:

Campeggio, Jonathan;
Polimeno, Antonino;
Zerbetto, Mirco

Publication type:

Article

A computational foray into the mechanism and catalysis of the adduct formation reaction of guanine with crotonaldehyde.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 4, p. 630, doi. 10.1002/jcc.25595

By:

Kroeger, Asja A.;
Karton, Amir

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 4, p. 625, doi. 10.1002/jcc.25462
Publication type:: Article

Cover Image, Volume 40, Issue 4.

Published in:: Journal of Computational Chemistry, 2019, v. 40, n. 4, p. C1, doi. 10.1002/jcc.25459
Publication type:: Article