Works matching IS 01928651 AND DT 2013 AND VI 34 AND IP 15

Results: 10

Combination of COSMOmic and molecular dynamics simulations for the calculation of membrane-water partition coefficients.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 15, p. 1332, doi. 10.1002/jcc.23262

By:

Jakobtorweihen, Sven;
Ingram, Thomas;
Smirnova, Irina

Publication type:

Article

Cover Image, Volume 34, Issue 15.

Published in:: Journal of Computational Chemistry, 2013, v. 34, n. 15, p. i, doi. 10.1002/jcc.23318
Publication type:: Article

Search of truncation of ( N−1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via fock-space coupled cluster approach.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 15, p. 1291, doi. 10.1002/jcc.23255

By:

Adhikari, Kalipada;
Chattopadhyay, Sudip;
De, Barin Kumar;
Sharma, Amitava;
Nath, Ranendu Kumar;
Sinha, Dhiman

Publication type:

Article

Simulation of mesogenic diruthenium tetracarboxylates: Development of a force field for coordination polymers of the MMX type.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 15, p. 1283, doi. 10.1002/jcc.23254

By:

Castro, Maria Ana;
Roitberg, Adrian E.;
Cukiernik, Fabio D.

Publication type:

Article

Comparative assessment of computational methods for the determination of solvation free energies in alcohol-based molecules.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 15, p. 1354, doi. 10.1002/jcc.23264

By:

Martins, Silvia A.;
Sousa, Sergio F.

Publication type:

Article

Pseudosymmetry analysis of molecular orbitals.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 15, p. 1321, doi. 10.1002/jcc.23257

By:

Casanova, David;
Alemany, Pere;
Falceto, Andrés;
Carreras, Abel;
Alvarez, Santiago

Publication type:

Article

Which density functional is close to CCSD accuracy to describe geometry and interaction energy of small non-covalent dimers? A benchmark study using gaussian09.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 15, p. 1341, doi. 10.1002/jcc.23263

By:

Remya, Karunakaran;
Suresh, Cherumuttathu H.

Publication type:

Article

Inside Cover, Volume 34, Issue 15.

Published in:: Journal of Computational Chemistry, 2013, v. 34, n. 15, p. iii, doi. 10.1002/jcc.23319
Publication type:: Article

Local hartree-fock orbitals using a three-level optimization strategy for the energy.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 15, p. 1311, doi. 10.1002/jcc.23256

By:

Høyvik, Ida ‐ Marie;
Jansik, Branislav;
Kristensen, Kasper;
Jørgensen, Poul

Publication type:

Article

A partition function-based weighting scheme in force field parameter development using ab initio calculation results in global configurational space.

Published in:

Journal of Computational Chemistry, 2013, v. 34, n. 15, p. 1271, doi. 10.1002/jcc.23249

By:

Wu, Yao;
Dai, Xiaodong;
Huang, Niu;
Zhao, Lifeng

Publication type:

Article