Computational Chemistry
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- 2003
-
Mark
Molcas: a program package for computational chemistry.
2003) Symposium on Software Development for Process and Materials Disign In Computational Materials Science 28(2). p.222-239(
- Contribution to journal › Article
-
Mark
Molcas programmer’s guide
2003)(
- Book/Report › Report
-
Mark
Semidirect parallel self-consistent field: the load balancing problem in the input/output intensive self-consistent field iterations
(
- Contribution to journal › Article
- 2002
-
Mark
Vibronic transitions from coupled-cluster response theory: Theory and application to HSiF and H2O
(
- Contribution to journal › Article
-
Mark
Density Functional Study of Surface Forces in Athermal Polymer Solutions with Addititve Hard Sphere Interactions. Solvent Effects, Capillary Condensation and Capillary-Induced Surface Transitions.
(
- Contribution to journal › Article
-
Mark
Modulation of colloidal forces with polyampholytes
(
- Contribution to journal › Article
-
Mark
Theoretical study of the unusual potential energy curve of the A (1)Sigma(+) state of AgH
(
- Contribution to journal › Article
-
Mark
A theoretical study of the 2(1)A(g)
(
- Contribution to journal › Article
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Mark
The QM/MM approach for wavefunctions, energies and response functions within self-consistent field and coupled cluster theories
(
- Contribution to journal › Article
-
Mark
A linear response approach to second-order electronic transition intensities for multiconfigurational self-consistent field wave functions
(
- Contribution to journal › Article