Works matching IS 01928651 AND DT 2016 AND VI 37 AND IP 22

Results: 10

Issue Information.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 22, p. 2039, doi. 10.1002/jcc.24097
Publication type:: Article

Using the gini coefficient to measure the chemical diversity of small-molecule libraries.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 22, p. 2091, doi. 10.1002/jcc.24423

By:

Weidlich, Iwona E.;
Filippov, Igor V.

Publication type:

Article

Novel enhanced applications of QSPR models: Temperature dependence of aqueous solubility.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 22, p. 2045, doi. 10.1002/jcc.24424

By:

Klimenko, Kyrylo;
Kuz'min, Victor;
Ognichenko, Liudmila;
Gorb, Leonid;
Shukla, Manoj;
Vinas, Natalia;
Perkins, Edward;
Polishchuk, Pavel;
Artemenko, Anatoly;
Leszczynski, Jerzy

Publication type:

Article

Efficient determination of accurate atomic polarizabilities for polarizeable embedding calculations.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 22, p. 2052, doi. 10.1002/jcc.24425

By:

Schröder, Heiner;
Schwabe, Tobias

Publication type:

Article

A polarizable, charge transfer model of water using the drude oscillator.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 22, p. 2060, doi. 10.1002/jcc.24426

By:

Rick, Steven W.

Publication type:

Article

Torque and atomic forces for Cartesian tensor atomic multipoles with an application to crystal unit cell optimization.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 22, p. 2067, doi. 10.1002/jcc.24427

By:

Elking, Dennis M.

Publication type:

Article

CarbBuilder: Software for building molecular models of complex oligo- and polysaccharide structures.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 22, p. 2098, doi. 10.1002/jcc.24428

By:

Kuttel, Michelle M.;
Ståhle, Jonas;
Widmalm, Göran

Publication type:

Article

Accurate Kohn-Sham ionization potentials from scaled-opposite-spin second-order optimized effective potential methods.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 22, p. 2081, doi. 10.1002/jcc.24436

By:

Śmiga, Szymon;
Della Sala, Fabio;
Buksztel, Adam;
Grabowski, Ireneusz;
Fabiano, Eduardo

Publication type:

Article

molSimplify: A toolkit for automating discovery in inorganic chemistry.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 22, p. 2106, doi. 10.1002/jcc.24437

By:

Ioannidis, Efthymios I.;
Gani, Terry Z. H.;
Kulik, Heather J.

Publication type:

Article

Cover Image, Volume 37, Issue 22.

Published in:: Journal of Computational Chemistry, 2016, v. 37, n. 22, p. i, doi. 10.1002/jcc.24454
Publication type:: Article