Our research activity in computational chemistry at the university of Fribourg is briefly presented including topics like: Electronic structure calculation of coordination compounds, density functional theory, multiplet structure calculation, modelling the optical and magnetic properties of metal complexes and inorganic materials, molecular dynamics, redox polymers, thin layer cells
Recently the computer graphics systems and memory capabilities necessary to perform detailed chemica...
La química organometálica se define como el área de conocimiento que une el mundo orgánico (ligando)...
The main objective of Chemistry as a science is an understanding of how and why certain atoms are bo...
Computer-based and theoretical approaches to chemical problems can provide atomistic understanding o...
Multiscale modeling is an effective tool for integrating different computational methods, creating a...
While its results normally complement the information obtained by chemical experiments, computer com...
The thesis provides insight into electronic structure, complex reaction mechanism, kinetics, and the...
Virtual high throughput screening, typically driven by first-principles, density functional theory c...
Virtual high throughput screening, typically driven by first-principles, density functional theory c...
The scope of work in this dissertation has comprised several major investigations on applications an...
This thesis is a theoretical work on the solid state using computational physics. The basic tool und...
Thanks to a rapid increase in the computational power of modern CPUs, computational methods have bec...
At the dawn of a new millennium, the perspectives offered by computational chemistry are reviewed wi...
Thanks to a rapid increase in the computational power of modern CPUs, computational methods have bec...
Thanks to a rapid increase in the computational power of modern CPUs, computational methods have bec...
Recently the computer graphics systems and memory capabilities necessary to perform detailed chemica...
La química organometálica se define como el área de conocimiento que une el mundo orgánico (ligando)...
The main objective of Chemistry as a science is an understanding of how and why certain atoms are bo...
Computer-based and theoretical approaches to chemical problems can provide atomistic understanding o...
Multiscale modeling is an effective tool for integrating different computational methods, creating a...
While its results normally complement the information obtained by chemical experiments, computer com...
The thesis provides insight into electronic structure, complex reaction mechanism, kinetics, and the...
Virtual high throughput screening, typically driven by first-principles, density functional theory c...
Virtual high throughput screening, typically driven by first-principles, density functional theory c...
The scope of work in this dissertation has comprised several major investigations on applications an...
This thesis is a theoretical work on the solid state using computational physics. The basic tool und...
Thanks to a rapid increase in the computational power of modern CPUs, computational methods have bec...
At the dawn of a new millennium, the perspectives offered by computational chemistry are reviewed wi...
Thanks to a rapid increase in the computational power of modern CPUs, computational methods have bec...
Thanks to a rapid increase in the computational power of modern CPUs, computational methods have bec...
Recently the computer graphics systems and memory capabilities necessary to perform detailed chemica...
La química organometálica se define como el área de conocimiento que une el mundo orgánico (ligando)...
The main objective of Chemistry as a science is an understanding of how and why certain atoms are bo...