A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density Theory (MEDT), is proposed herein. MEDT is based on the idea that while the electron density distribution at the ground state is responsible for physical and chemical molecular properties, as proposed by the Density Functional Theory (DFT), the capability for changes in electron density is responsible for molecular reactivity. Within MEDT, the reactivity in Organic Chemistry is studied through a rigorous quantum chemical analysis of the changes of the electron density as well as the energies associated with these changes along the reaction path in order to understand experimental outcomes. Studies performed using MEDT allow establishing a mod...
In this thesis, the ability of modern density functional theory to model organic reaction mechanisms...
A comparison is made between traditional quantum chemical approaches to the electron correlation pro...
Abstract. We construct an internally-consistent density-functional theory valid for noninteger elect...
A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density ...
Department of Chemistry, Durgapur Government College, Durgapur-713 214, West Bengal, India Central...
Indexación: Web of ScienceTheoretical reactivity indices based on the conceptual Density Functional ...
Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and unde...
Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a...
The fundaments of the modern Density Functional Theory (DFT), its basic theorems, principles and met...
This volume focuses on the use of quantum theory to understand and explain experiments in organic ch...
The electron density distribution is afundamental property that provides information on the way in w...
The electron density distribution is afundamental property that provides information on the way in w...
The electron density distribution is afundamental property that provides information on the way in w...
The electron density distribution is afundamental property that provides information on the way in w...
In this thesis, the ability of modern density functional theory to model organic reaction mechanisms...
In this thesis, the ability of modern density functional theory to model organic reaction mechanisms...
A comparison is made between traditional quantum chemical approaches to the electron correlation pro...
Abstract. We construct an internally-consistent density-functional theory valid for noninteger elect...
A new theory for the study of the reactivity in Organic Chemistry, named Molecular Electron Density ...
Department of Chemistry, Durgapur Government College, Durgapur-713 214, West Bengal, India Central...
Indexación: Web of ScienceTheoretical reactivity indices based on the conceptual Density Functional ...
Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and unde...
Theoretical reactivity indices based on the conceptual Density Functional Theory (DFT) have become a...
The fundaments of the modern Density Functional Theory (DFT), its basic theorems, principles and met...
This volume focuses on the use of quantum theory to understand and explain experiments in organic ch...
The electron density distribution is afundamental property that provides information on the way in w...
The electron density distribution is afundamental property that provides information on the way in w...
The electron density distribution is afundamental property that provides information on the way in w...
The electron density distribution is afundamental property that provides information on the way in w...
In this thesis, the ability of modern density functional theory to model organic reaction mechanisms...
In this thesis, the ability of modern density functional theory to model organic reaction mechanisms...
A comparison is made between traditional quantum chemical approaches to the electron correlation pro...
Abstract. We construct an internally-consistent density-functional theory valid for noninteger elect...