Works matching IS 01928651 AND DT 2001 AND VI 22 AND IP 5

Results: 10

Comment 'On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states' [by J. M. Anglada, E. Besalú, J. M. Bofill, and R. Crehuet, J Comput Chem 2001, 22, 4, 387-406].

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 5, p. 537, doi. 10.1002/1096-987X(20010415)22:5<537::AID-JCC1025>3.0.CO;2-4

By:

Quapp, Wolfgang

Publication type:

Article

Multidimensional scaling and visualization of large molecular similarity tables.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 5, p. 488, doi. 10.1002/1096-987X(20010415)22:5<488::AID-JCC1020>3.0.CO;2-4

By:

Agrafiotis, Dimitris K.;
Rassokhin, Dmitrii N.;
Lobanov, Victor S.

Publication type:

Article

CI Benchmark Calculations on PC.

Published in:: Journal of Computational Chemistry, 2001, v. 22, n. 5, p. 560, doi. 10.1002/1096-987X(20010415)22:5<560::AID-JCC1028>3.0.CO;2-U
Publication type:: Article

A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 5, p. 501, doi. 10.1002/1096-987X(20010415)22:5<501::AID-JCC1021>3.0.CO;2-V

By:

Kräutler, Vincent;
van Gunsteren, Wilfred F.;
Hünenberger, Philippe H.

Publication type:

Article

New dimension indices for the characterization of the solvent-accessible surface.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 5, p. 477, doi. 10.1002/1096-987X(20010415)22:5<477::AID-JCC1019>3.0.CO;2-J

By:

Torrens, Francisco;
Sánchez-Marín, José;
Nebot-Gil, Ignacio

Publication type:

Article

Relativistic effects and the halogen dependencies in the 13C chemical shifts of CH4− nI n, CH4− nBr n, CCl4− nI n, and CBr4− nI n ( n=0-4)

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 5, p. 528, doi. 10.1002/1096-987X(20010415)22:5<528::AID-JCC1024>3.0.CO;2-9

By:

Fukawa, Shuhei;
Hada, Masahiko;
Fukuda, Ryoichi;
Tanaka, Shinji;
Nakatsuji, Hiroshi

Publication type:

Article

Electron transfer in the c-type cytochrome subunit of the photosynthetic reaction center of Rhodopseudomonas viridis: ab initio theoretical study.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 5, p. 521, doi. 10.1002/1096-987X(20010415)22:5<521::AID-JCC1023>3.0.CO;2-J

By:

Ohtsuka, Yuhki;
Ohkawa, Kazufumi;
Nakatsuji, Hiroshi

Publication type:

Article

AIM2000.

Published in:: Journal of Computational Chemistry, 2001, v. 22, n. 5, p. 545, doi. 10.1002/1096-987X(20010415)22:5<545::AID-JCC1027>3.0.CO;2-Y
Publication type:: Article

Description of peptide and protein secondary structures employing semiempirical methods.

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 5, p. 509, doi. 10.1002/1096-987X(20010415)22:5<509::AID-JCC1022>3.0.CO;2-K

By:

Möhle, Kerstin;
Hofmann, Hans-Jörg;
Thiel, Walter

Publication type:

Article

Reply on the comment 'On the quadratic reaction path evaluated in a reduced potential energy surface model and the problem to locate transition states' [by J. M. Anglada, E. Besalú, J. M. Bofill, and R. Crehuet, J Comput Chem 2001, 22, 4, 387-406].

Published in:

Journal of Computational Chemistry, 2001, v. 22, n. 5, p. 541, doi. 10.1002/1096-987X(20010415)22:5<541::AID-JCC1026>3.0.CO;2-4

By:

Bofill, Josep Maria

Publication type:

Article