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An important goal of computational chemistry is obtaining accurate solutions of the Schrödinger equation for molecular systems. Much effort has been devoted to the efficient computation of energy and its derivatives with respect to nuclear displacement. The other part of the solution of the Schrödinger equation is the wave function. From it one can obtain the electron density, which is a key observable. The electron density has an interesting topology, which has been studied in detail by a modern theory called "Atoms in Molecules"(AIM). This theory, due to the work of the Bader group, is rooted in quantum mechanics. AIM can be regarded as a generalization of quantum mechanics to subspaces, that is, atoms. More than a hundred laboratories worldwide use AIM to obtain rigorous chemical insight from modern wave functions. These areas include high-resolution X-ray crystallography, biochemistry, mineralogy, transition metal chemistry, physical organic chemistry, drug design, molecular dynamics and others. AIM uses the language of dynamical systems (e.g. critical points, gradient vector field, manifold) to describe the topology of the electron density and its Laplacian. This point of view can be transferred to other functions such as the Electron Localisation Function (ELF).
The name "Quantum Chemical Topology (QCT)" characterizes better the core of AIM theory, recent developments in both our own and other labs, and future realizations.
We investigate a variety of themes summarised in the picture below.
More information can be found on the webpage of the Manchester Interdiscplinary Biocenter, where we are currently housed.
The in-house computer program MORPHY has been released to 65 laboratories in 22 countries world-wide. An pdf file with more information on "AIM" or "Molecular Atoms" is available. This is a 33 page document describing some basics concepts of the theory and some early applications.
An important goal of computational chemistry is obtaining accurate solutions of the Schrödinger equation for molecular systems. Much effort has been devoted to the efficient computation of energy and its derivatives with respect to nuclear displacement. The other part of the solution of the Schrödinger equation is the wave function. From it one can obtain the electron density, which is a key observable. The electron density has an interesting topology, which has been studied in detail by a modern theory called "Atoms in Molecules"(AIM). This theory, due to the work of the Bader group, is rooted in quantum mechanics. AIM can be regarded as a generalization of quantum mechanics to subspaces, that is, atoms. More than a hundred laboratories worldwide use AIM to obtain rigorous chemical insight from modern wave functions. These areas include high-resolution X-ray crystallography, biochemistry, mineralogy, transition metal chemistry, physical organic chemistry, drug design, molecular dynamics and others. AIM uses the language of dynamical systems (e.g. critical points, gradient vector field, manifold) to describe the topology of the electron density and its Laplacian. This point of view can be transferred to other functions such as the Electron Localisation Function (ELF).
The name "Quantum Chemical Topology (QCT)" characterizes better the core of AIM theory, recent developments in both our own and other labs, and future realizations.
We investigate a variety of themes summarised in the picture below.
More information can be found on the webpage of the Manchester Interdiscplinary Biocenter, where we are currently housed.
The in-house computer program MORPHY has been released to 65 laboratories in 22 countries world-wide. An pdf file with more information on "AIM" or "Molecular Atoms" is available. This is a 33 page document describing some basics concepts of the theory and some early applications.
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Elsevier eBookspp.1-12, (2024)
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The journal of physical chemistry A/The journal of physical chemistry Ano. 22 (2024): 4561-4572
Theoretical Chemistry accountsno. 11 (2023)
JOURNAL OF CHEMICAL THEORY AND COMPUTATIONno. 21 (2023): 7946-7959
Journal of chemical information and modelingno. 14 (2023): 4312-4327
ACS omegano. 38 (2023): 34844-34851
Artificial intelligence chemistryno. 2 (2023): 100021-100021
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#Papers: 203
#Citation: 12303
H-Index: 54
G-Index: 106
Sociability: 6
Diversity: 0
Activity: 1
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