Works matching IS 1432-881X AND VI 110 AND IP 5 AND DT 2003

Results: 8

A theoretical study of radical-only and combined radical/carbocationic mechanisms of arachidonic acid cyclooxygenation by prostaglandin H synthase.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 5, p. 345, doi. 10.1007/s00214-003-0476-9

By:

Silva, Pedro J.;
Fernandes, Pedro A.;
Ramos, Maria J.

Publication type:

Article

Long-distance electron tunneling in proteins.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 5, p. 291, doi. 10.1007/s00214-003-0462-2

By:

Stuchebrukhov, Alexei A.

Publication type:

Article

A non-orthogonal Kohn-Sham method using partially fixed molecular orbitals.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 5, p. 328, doi. 10.1007/s00214-003-0477-8

By:

Sorakubo, Kazushi;
Yanai, Takeshi;
Nakayama, Kenichi;
Kamiya, Muneaki;
Nakano, Haruyuki;
Hirao, Kimihiko

Publication type:

Article

Ab initio and density functional studies on the structure and vibrational spectra of 2-hydroxy-1,4-naphthoquinone-1-oxime derivatives.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 5, p. 322, doi. 10.1007/s00214-003-0480-0

By:

Joshi, Kaustubh A.;
Thube, Dilip R.;
Rane, Sandhya Y.;
Gejji, Shridhar P.

Publication type:

Article

Bernd A. Hess (ed): Relativistic Effects in Heavy-Element Chemistry and Physics.

Published in:

2003

By:

Kaldor, Uzi

Publication type:

Book Review

The curvature of the Arrhenius plots predicted by conventional canonical transition-state theory in the absence of tunneling.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 5, p. 352, doi. 10.1007/s00214-003-0484-9

By:

Masgrau, Laura;
González-Lafont, Àngels;
Lluch, Josò M.

Publication type:

Article

Hund’s multiplicity rule: a unified interpretation.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 5, p. 338, doi. 10.1007/s00214-003-0487-6

By:

Liu, Shubin;
Langenaeker, Wilfried

Publication type:

Article

Electronic coupling in electron transfer and the influence of nuclear modes: theoretical and computational probes.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2003, v. 110, n. 5, p. 307, doi. 10.1007/s00214-003-0504-9

By:

Newton, Marshall D.

Publication type:

Article