Works in Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, Vol 129, Issue 6

Results: 10

QM/MM study on catalytic mechanism of aspartate racemase from Pyrococcus horikoshii OT3.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 781, doi. 10.1007/s00214-011-0935-7

By:

Zhang, Chenghua;
Guo, Yong;
Xue, Ying

Publication type:

Article

Electronic spectra of the linear cationic chains NCN ( n = 1-7): an ab initio study.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 793, doi. 10.1007/s00214-011-0937-5

By:

Zhao, Yuan;
Guo, Jia;
Zhang, Jinglai

Publication type:

Article

An atomistic model for simulations of nilotinib and nilotinib/kinase binding.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 747, doi. 10.1007/s00214-011-0931-y

By:

Valeyev, Najl;
Aleksandrov, Alexey

Publication type:

Article

Theoretical study on the reaction of hydrogen atoms with aniline.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 823, doi. 10.1007/s00214-011-0940-x

By:

Batiha, Marwan;
Altarawneh, Mohammednoor;
Alsofi, Abdullah;
Al-Harahsheh, Mohammad;
Altarawneh, Ibrahem;
Alrawadieh, Saleh

Publication type:

Article

Theoretical study on photophysical properties of 2,1,3-benzothiadiazole-based star-shaped molecules.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 833, doi. 10.1007/s00214-011-0942-8

By:

Liu, Ying-Fang;
Ren, Xue-Feng;
Zou, Lu-Yi;
Ren, Ai-Min;
Feng, Ji-Kang;
Sun, Chia-Chung

Publication type:

Article

Activation of carboplatin by chloride ions: a theoretical investigation.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 757, doi. 10.1007/s00214-011-0933-9

By:

Ciancetta, Antonella;
Coletti, Cecilia;
Marrone, Alessandro;
Re, Nazzareno

Publication type:

Article

Exploration of cyclopropyl radical ring opening to allyl radical by Newton trajectories: importance of valley-ridge inflection points to understand the topography.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 803, doi. 10.1007/s00214-011-0938-4

By:

Quapp, Wolfgang;
Bofill, Josep;
Aguilar-Mogas, Antoni

Publication type:

Article

Computational study on the reaction of CHSCHCH with OH radical: mechanism and enthalpy of formation.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 771, doi. 10.1007/s00214-011-0934-8

By:

Cao, Jia;
Wang, Wenliang;
Zhang, Yue;
Wang, Weina;
Zhang, Tianlei;
Lv, Jian;
Li, Chunying

Publication type:

Article

DFT study of structure-properties correlations in [MnTPP][TCNE] quasi-one-dimensional molecular magnets.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 847, doi. 10.1007/s00214-011-0943-7

By:

Oprea, Corneliu;
Cimpoesu, Fanica;
Panait, Petre;
Frecuş, Bogdan;
Ferbinteanu, Marilena;
Gîrţu, Mihai

Publication type:

Article

Thermodynamic limit and size-consistent design.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 727, doi. 10.1007/s00214-011-0954-4

By:

Hirata, So

Publication type:

Article