Works matching IS 01928651 AND DT 2014 AND VI 35 AND IP 20

Results: 9

Acceleration of self-consistent field convergence in ab initio molecular dynamics simulation with multiconfigurational wave function.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 20, p. 1473, doi. 10.1002/jcc.23617

By:

Okoshi, Masaki;
Nakai, Hiromi

Publication type:

Article

Cover Image, Volume 35, Issue 20.

Published in:: 2014
Publication type:: Other

In silico concurrent multisite pH titration in proteins.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 20, p. 1491, doi. 10.1002/jcc.23645

By:

Hu, Hao;
Shen, Lin

Publication type:

Article

Cover Image, Volume 35, Issue 20.

Published in:: 2014
Publication type:: Other

Implementation of nuclear gradients of range-separated hybrid density functionals and benchmarking on rotational constants for organic molecules.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 20, p. 1509, doi. 10.1002/jcc.23649

By:

Risthaus, Tobias;
Steinmetz, Marc;
Grimme, Stefan

Publication type:

Article

Gro2mat: A package to efficiently read gromacs output in MATLAB.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 20, p. 1528, doi. 10.1002/jcc.23650

By:

Dien, Hung;
Deane, Charlotte M.;
Knapp, Bernhard

Publication type:

Article

Visualizing energy landscapes with metric disconnectivity graphs.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 20, p. 1481, doi. 10.1002/jcc.23643

By:

Smeeton, Lewis C.;
Oakley, Mark T.;
Johnston, Roy L.

Publication type:

Article

Bay-type H···H 'bonding' in cis-2-butene and related species: QTAIM versus NBO description.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 20, p. 1499, doi. 10.1002/jcc.23654

By:

Weinhold, Frank;
Schleyer, Paul von Ragué;
McKee, William Chadwick

Publication type:

Article

Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets.

Published in:

Journal of Computational Chemistry, 2014, v. 35, n. 20, p. 1517, doi. 10.1002/jcc.23646

By:

Hayami, Masao;
Seino, Junji;
Nakai, Hiromi

Publication type:

Article