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Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 14

Results: 5

1

Assessment of intermolecular interactions at three sites of the arylalkyne in phenylacetylene-containing lithium-bonded complexes: Ab initio and QTAIM studies.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 14, p. 1321, doi. 10.1002/jcc.22962

By:

Zeng, Yanli;
Zhu, Min;
Li, Xiaoyan;
Zheng, Shijun;
Meng, Lingpeng

Publication type:

Article

2

Cellulose-Builder: A toolkit for building crystalline structures of cellulose.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 14, p. 1338, doi. 10.1002/jcc.22959

By:

Gomes, Thiago C. F.;
Skaf, Munir S.

Publication type:

Article

3

Thermodynamics of chemical reactions with COSMO-RS: The extreme case of charge separation or recombination.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 14, p. 1304, doi. 10.1002/jcc.22961

By:

Deglmann, Peter;
Schenk, Stephan

Publication type:

Article

4

Diagnosis of the performance of the state-specific multireference coupled-cluster method with different truncation schemes.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 14, p. 1285, doi. 10.1002/jcc.22960

By:

Mahapatra, Uttam Sinha;
Chattopadhyay, Sudip

Publication type:

Article

5

Unexpectedly strong anion-π interactions on the graphene flakes.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 14, p. 1328, doi. 10.1002/jcc.22964

By:

Shi, Guosheng;
Ding, Yihong;
Fang, Haiping

Publication type:

Article