Gernot Frenking – författare

Computational chemistry is a means of applying theoretical ideas using computers and a set of techniques for investigating chemical problems within which common questions vary from molecular geometry to the physical properties of substances. Theory and Applications of Computational Chemistry: The First Forty Years is a collection of articles on the emergence of computational chemistry. It shows the enormous breadth of theoretical and computational chemistry today and establishes how theory and computation have become increasingly linked as methodologies and technologies have advanced. Written by the pioneers in the field, the book presents historical perspectives and insights into the subject, and addresses new and current methods, as well as problems and applications in theoretical and computational chemistry. Easy to read and packed with personal insights, technical and classical information, this book provides the perfect introduction for graduate students beginning research in this area. It also provides very readable and useful reviews for theoretical chemists.* Written by well-known leading experts * Combines history, personal accounts, and theory to explain much of the field of theoretical and compuational chemistry* Is the perfect introduction to the field

A unique overview of the different kinds of chemical bonds that can be found in the periodic table, from the main-group elements to transition elements, lanthanides and actinides. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemical models and faster computers. This is the perfect complement to "Chemical Bonding - Fundamentals and Models" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community.

A unique overview of the different kinds of chemical bonds that can be found in the periodic table, from the main-group elements to transition elements, lanthanides and actinides. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemical models and faster computers. This is the perfect complement to "Chemical Bonding - Fundamentals and Models" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community.

This is the perfect complement to "Chemical Bonding - Across the Periodic Table" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community. The resulting book is a unique overview of the different approaches used for describing a chemical bond, including molecular-orbital based, valence-bond based, ELF, AIM and density-functional based methods. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemical models and faster computers.

This is the perfect complement to "Chemical Bonding - Across the Periodic Table" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community. The resulting book is a unique overview of the different approaches used for describing a chemical bond, including molecular-orbital based, valence-bond based, ELF, AIM and density-functional based methods. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemical models and faster computers.

Transition metal catalysis belongs to the most important chemical research areas because a ubiquitous number of chemical reactions are catalyzed by transition metal compounds. Many efforts are being made by industry and academia to find new and more efficient catalysts for chemical processes. Transition metals play a prominent role in catalytic research because they have been proven to show an enormous diversity in lowering the activation barrier for chemical reactions. For many years, the search for new catalysts was carried out by trial and error, which was costly and time consuming. The understanding of the mechanism of the catalytic process is often not very advanced because it is difficult to study the elementary steps of the catalysis with experimental techniques. The development of modern quantum chemical methods for calculating possible intermediates and transition states was a breakthrough in gaining an understanding of the reaction pathways of transition metal catalyzed reactions. This volume, organized into eight chapters written by leading scientists in the field, illustrates the progress made during the last decade. The reader will obtain a deep insight into the present state of quantum chemical research in transition metal catalysis.

Transition metal catalysis belongs to the most important chemical research areas because a ubiquitous number of chemical reactions are catalyzed by transition metal compounds. Many efforts are being made by industry and academia to find new and more efficient catalysts for chemical processes. Transition metals play a prominent role in catalytic research because they have been proven to show an enormous diversity in lowering the activation barrier for chemical reactions. For many years, the search for new catalysts was carried out by trial and error, which was costly and time consuming. The understanding of the mechanism of the catalytic process is often not very advanced because it is difficult to study the elementary steps of the catalysis with experimental techniques. The development of modern quantum chemical methods for calculating possible intermediates and transition states was a breakthrough in gaining an understanding of the reaction pathways of transition metal catalyzed reactions. This volume, organized into eight chapters written by leading scientists in the field, illustrates the progress made during the last decade. The reader will obtain a deep insight into the present state of quantum chemical research in transition metal catalysis.

In this festschrift dedicated to Professor Eluvathingal D. Jemmis on the occasion of his 60th birthday, selected researchers in theoretical chemistry present research highlights on major developments in the field. Originally published in the journal Theoretical Chemistry Accounts, these outstanding contributions are now available in a hardcover print format. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal. It also provides valuable content for all researchers in theoretical chemistry.

Jemmis on the occasion of his 60th birthday, selected researchers in theoretical chemistry present research highlights on major developments in the field. This volume will be of benefit in particular to those research groups and libraries that have chosen to have only electronic access to the journal.

This is the perfect complement to "Chemical Bonding - Across the Periodic Table" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community.The resulting book is a unique overview of the different approaches used for describing a chemical bond, including molecular-orbital based, valence-bond based, ELF, AIM and density-functional based methods. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemical models and faster computers.

A unique overview of the different kinds of chemical bonds that can be found in the periodic table, from the main-group elements to transition elements, lanthanides and actinides. It takes into account the many developments that have taken place in the field over the past few decades due to the rapid advances in quantum chemical models and faster computers. This is the perfect complement to "Chemical Bonding - Fundamentals and Models" by the same editors, who are two of the top scientists working on this topic, each with extensive experience and important connections within the community.