Add to ORKGUnderstanding the fundamental processes underlying the activation of small molecules by metal complexes is a continuing goal of organometallic chemistry. This thesis aims to better understand the processes and interactions of small molecules with organometallic complexes. DFT calculations were performed on an extensive series of (PH
Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and unde...
This series offers leading contributions by well-known chemists reviewing the state of the art of th...
Molecular dynamics (MD) is a powerful tool to study atomic scale changes in proteins underpinning bi...
Transition metal organometallic chemistry is a rapidly expanding field, which has an important rela...
This chapter reviews recent applications of density functional theory (DFT) based methods in the stu...
This dissertation delves into the catalytic activity of multiple metal-containing complexes with an ...
The mechanisms of reactions of organotransition metal complexes have only begun to be understood in ...
The existence of intermolecular forces was postulated by Johannes Diderik van der Waals in 1873. The...
Quantum‐chemistry of chemisorption is discussed based on partial density of states and crystal orbit...
Although DFT is the unrivaled method of choice for quantum chemical studies of bioinorganic problems...
Computer-based and theoretical approaches to chemical problems can provide atomistic understanding o...
The binding of small molecules with biological targets is associated to interesting chemical and bio...
Issue ‘Photoactivatable metal complexes: from theory to applications in biotechnology and medicine’....
Understanding the fundamental mechanistic steps of transition metal catalyzed reactions is crucial f...
The electronic structure of molecular systems containing transition metal atoms is traditionally stu...
Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and unde...
This series offers leading contributions by well-known chemists reviewing the state of the art of th...
Molecular dynamics (MD) is a powerful tool to study atomic scale changes in proteins underpinning bi...
Transition metal organometallic chemistry is a rapidly expanding field, which has an important rela...
This chapter reviews recent applications of density functional theory (DFT) based methods in the stu...
This dissertation delves into the catalytic activity of multiple metal-containing complexes with an ...
The mechanisms of reactions of organotransition metal complexes have only begun to be understood in ...
The existence of intermolecular forces was postulated by Johannes Diderik van der Waals in 1873. The...
Quantum‐chemistry of chemisorption is discussed based on partial density of states and crystal orbit...
Although DFT is the unrivaled method of choice for quantum chemical studies of bioinorganic problems...
Computer-based and theoretical approaches to chemical problems can provide atomistic understanding o...
The binding of small molecules with biological targets is associated to interesting chemical and bio...
Issue ‘Photoactivatable metal complexes: from theory to applications in biotechnology and medicine’....
Understanding the fundamental mechanistic steps of transition metal catalyzed reactions is crucial f...
The electronic structure of molecular systems containing transition metal atoms is traditionally stu...
Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and unde...
This series offers leading contributions by well-known chemists reviewing the state of the art of th...
Molecular dynamics (MD) is a powerful tool to study atomic scale changes in proteins underpinning bi...