Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 26

Results: 13

Density functional theory study of 1,2-dioxetanone decomposition in condensed phase.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2118, doi. 10.1002/jcc.22997

By:

da Silva, Luís Pinto;
da Silva, Joaquim C.G. Esteves

Publication type:

Article

An electronic structure theory investigation of the physical chemistry of the intermolecular complexes of cyclopropenylidene with hydrogen halides.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2073, doi. 10.1002/jcc.23043

By:

Varadwaj, Pradeep R.;
Varadwaj, Arpita;
Peslherbe, Gilles H.

Publication type:

Article

Interfacing the GROMOS (bio)molecular simulation software to quantum-chemical program packages.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2108, doi. 10.1002/jcc.23047

By:

Meier, Katharina;
Schmid, Nathan;
van Gunsteren, Wilfred F.

Publication type:

Article

Accurate and fast treatment of large molecular systems: Assessment of CEPA and pCCSD within the local pair natural orbital approximation.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2067, doi. 10.1002/jcc.23042

By:

Schwabe, Tobias

Publication type:

Article

Electronic structure and thermodynamics of V2O3 polymorphs.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2102, doi. 10.1002/jcc.23046

By:

Wessel, C.;
Reimann, C.;
Müller, A.;
Weber, D.;
Lerch, M.;
Ressler, T.;
Bredow, T.;
Dronskowski, R.

Publication type:

Article

Response to 'comment on density functional theory study of 1,2-dioxetanone decomposition in condensed phase'.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2127, doi. 10.1002/jcc.23039

By:

Silva, Luís Pinto da;
Esteves da Silva, Joaquim C.G.

Publication type:

Article

On orthogonality constrained multiple core-hole states and optimized effective potential method.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2058, doi. 10.1002/jcc.23041

By:

Glushkov, V. N.;
Assfeld, X.

Publication type:

Article

Inside Cover, Volume 33, Issue 26.

Published in:: Journal of Computational Chemistry, 2012, v. 33, n. 26, p. iii, doi. 10.1002/jcc.23126
Publication type:: Article

Development and testing of a compact basis set for use in effective core potential calculations on rhodium complexes.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2049, doi. 10.1002/jcc.23034

By:

Roscioni, Otello M.;
Lee, Edmond P. F.;
Dyke, John M.

Publication type:

Article

Binding of piano-stool Ru(II) complexes to DNA; QM/MM study.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2092, doi. 10.1002/jcc.23045

By:

Futera, Zdeněk;
Platts, James A.;
Burda, Jaroslav V.

Publication type:

Article

Comment on 'Density functional theory study of 1,2-dioxetanone decomposition in condensed phase'.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2124, doi. 10.1002/jcc.23040

By:

Roca-Sanjuán, Daniel;
Lundberg, Marcus;
Mazziotti, David A.;
Lindh, Roland

Publication type:

Article

Cover Image, Volume 33, Issue 26.

Published in:: Journal of Computational Chemistry, 2012, v. 33, n. 26, p. i, doi. 10.1002/jcc.23125
Publication type:: Article

Structure and stability of coinage metal fluoride and chloride clusters (M nF n and M nCl n, M = Cu, Ag, or Au; n = 1-6).

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 26, p. 2083, doi. 10.1002/jcc.23044

By:

Rabilloud, F.

Publication type:

Article

Works matching IS 01928651 AND DT 2012 AND VI 33 AND IP 26

Density functional theory study of 1,2-dioxetanone decomposition in condensed phase.

An electronic structure theory investigation of the physical chemistry of the intermolecular complexes of cyclopropenylidene with hydrogen halides.

Interfacing the GROMOS (bio)molecular simulation software to quantum-chemical program packages.

Accurate and fast treatment of large molecular systems: Assessment of CEPA and pCCSD within the local pair natural orbital approximation.

Electronic structure and thermodynamics of V<sub>2</sub>O<sub>3</sub> polymorphs.

Response to 'comment on density functional theory study of 1,2-dioxetanone decomposition in condensed phase'.

On orthogonality constrained multiple core-hole states and optimized effective potential method.

Inside Cover, Volume 33, Issue 26.

Development and testing of a compact basis set for use in effective core potential calculations on rhodium complexes.

Binding of piano-stool Ru(II) complexes to DNA; QM/MM study.

Comment on 'Density functional theory study of 1,2-dioxetanone decomposition in condensed phase'.

Cover Image, Volume 33, Issue 26.

Structure and stability of coinage metal fluoride and chloride clusters (M <sub>n</sub>F <sub>n</sub> and M <sub>n</sub>Cl <sub>n</sub>, M = Cu, Ag, or Au; n = 1-6).