Works in Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, Vol 129, Issue 2

Results: 13

Structure and electronic properties of tris(4-hydroxy-1,5-naphthyridinato) aluminum (AlND3) and its methyl derivatives: a theoretical study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 131, doi. 10.1007/s00214-011-0908-x

By:

Laxmikanth Rao, J.;
Bhanuprakash, K.

Publication type:

Article

Coalescence of metastable states in chemical reactions: double poles of the scattering matrix and exceptional points.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 141, doi. 10.1007/s00214-011-0915-y

By:

Cavalli, Simonetta;
De Fazio, Dario

Publication type:

Article

Stereo-dynamics study of O + HCl → OH + Cl reaction on the A″, A′, and A′ states.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 173, doi. 10.1007/s00214-011-0917-9

By:

Ge, Mei;
Zheng, Yu

Publication type:

Article

The elusive excited states of bithiophene: a CASPT2 detective story.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 161, doi. 10.1007/s00214-011-0916-x

By:

Andrzejak, Marcin;
Witek, Henryk

Publication type:

Article

Computational studies of the interactions of I and I with TiO clusters: implications for dye-sensitized solar cells.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 199, doi. 10.1007/s00214-011-0920-1

By:

Asaduzzaman, Abu;
Schreckenbach, Georg

Publication type:

Article

Picture change error correction in the radial distributions of canonical orbital densities and total electron density of radon atom: the effect of the size of nucleus and the basis set limit.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 181, doi. 10.1007/s00214-011-0918-8

By:

Bučinský, Lukáš;
Biskupič, Stanislav;
Jayatilaka, Dylan

Publication type:

Article

Coupled cluster, B2PLYP and M06-2X investigation of the thermochemistry of five-membered nitrogen containing heterocycles, furan, and thiophene.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 219, doi. 10.1007/s00214-011-0922-z

By:

Denis, Pablo

Publication type:

Article

Stability criterion for organic ferromagnetism.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 151, doi. 10.1007/s00214-011-0923-y

By:

Hatanaka, Masashi

Publication type:

Article

On the possible catalytic role of a single water molecule in the acetone + OH gas phase reaction: a theoretical pseudo-second-order kinetics study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 209, doi. 10.1007/s00214-011-0921-0

By:

Iuga, Cristina;
Alvarez-Idaboy, J.;
Vivier-Bunge, Annik

Publication type:

Article

The influence of thienyl- S, S-dioxidation on the photoluminescence and charge transport properties of dithienothiophenes: a theoretical study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 247, doi. 10.1007/s00214-011-0928-6

By:

Geng, Yun;
Li, Haibin;
Wu, Shuixing;
Duan, Yuai;
Su, Zhongmin;
Liao, Yi

Publication type:

Article

Atoms in molecules: beyond Born-Oppenheimer paradigm.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 235, doi. 10.1007/s00214-011-0927-7

By:

Goli, Mohammad;
Shahbazian, Shant

Publication type:

Article

Theoretical study of UV-Vis light absorption of some impurities in alkylbenzene type liquid scintillator solvents.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 229, doi. 10.1007/s00214-011-0926-8

By:

Huang, Pin-Wen;
Cao, Hui-Ying;
Qi, Ming;
Li, Pi-Yi;
Fu, Zai-Wei;
He, Cui-Cui;
Li, Jian-Xin;
Ding, Ya-Yun

Publication type:

Article

Tuning the electronic structures and optical properties of fluorene-based donor-acceptor copolymers by changing the acceptors: a theoretical study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 2, p. 257, doi. 10.1007/s00214-011-0932-x

By:

Wang, Yanling;
Peng, Qiang;
Hou, Qiufei;
Zhao, Kun;
Liang, Ying;
Li, Benlin

Publication type:

Article