In recent years, there have been major advances in quantumchemistry methods, including their implementation in numerous user-friendly codes and improvements in computer power and the general availability of supercomputers. On the basis of these advances, quantum chemistry is having an ever-increasing impact in the field of inorganic chemistry, a fact that has catalyzed the concept of this Forum issue. We have recruited 10 of the leading computational chemists who focus on exciting areas of contemporary inorganic chemistry to contribute. Their presentations are broadly divided into two categories. The first emphasizes the methodology relevant to spectroscopy and reactivity, while the second is directed more toward using computational methods...
Quantum chemistry meets one of its greatest challenges in the field of transition-metal compounds ca...
Examines the intersection of quantum information and chemical physics The Advances in Chemical Physi...
Our research activity in computational chemistry at the university of Fribourg is briefly presented ...
Today's scientific progress would be unthinkable without theoretical and computational assistance. T...
One of the most promising suggested applications of quantum computing is solving classically intract...
A brief summary of the author’s research projects for deepening and extending the quantum principles...
Accurate quantum computational chemistry has evolved dramatically. The size of molecular systems, wh...
The purpose of this dissertation is to showcase the use of computational chemistry to understand and...
222 pagesThe 21st century has seen theoretical computational chemistry reach such a great level of a...
Three examples from the work of the author's research group on reactive intermediates are used to il...
Chemical catalysis is one of the most important applications in chemistry and has been developed for...
This chapter presents an introductory overview of important theoretical concepts and practical tools...
At the dawn of a new millennium, the perspectives offered by computational chemistry are reviewed wi...
State of the art computational quantum-chemical methods enable the modelling of catalytically active...
Recent transformative advances in computing power and algorithms have made computational chemistry c...
Quantum chemistry meets one of its greatest challenges in the field of transition-metal compounds ca...
Examines the intersection of quantum information and chemical physics The Advances in Chemical Physi...
Our research activity in computational chemistry at the university of Fribourg is briefly presented ...
Today's scientific progress would be unthinkable without theoretical and computational assistance. T...
One of the most promising suggested applications of quantum computing is solving classically intract...
A brief summary of the author’s research projects for deepening and extending the quantum principles...
Accurate quantum computational chemistry has evolved dramatically. The size of molecular systems, wh...
The purpose of this dissertation is to showcase the use of computational chemistry to understand and...
222 pagesThe 21st century has seen theoretical computational chemistry reach such a great level of a...
Three examples from the work of the author's research group on reactive intermediates are used to il...
Chemical catalysis is one of the most important applications in chemistry and has been developed for...
This chapter presents an introductory overview of important theoretical concepts and practical tools...
At the dawn of a new millennium, the perspectives offered by computational chemistry are reviewed wi...
State of the art computational quantum-chemical methods enable the modelling of catalytically active...
Recent transformative advances in computing power and algorithms have made computational chemistry c...
Quantum chemistry meets one of its greatest challenges in the field of transition-metal compounds ca...
Examines the intersection of quantum information and chemical physics The Advances in Chemical Physi...
Our research activity in computational chemistry at the university of Fribourg is briefly presented ...