Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties. Quantum chemistry is also concerned with the computation of quantum effects on molecular dynamics and chemical kinetics.
Chemists rely heavily on spectroscopy through which information regarding the quantization of energy on a molecular scale can be obtained. Common methods are infra-red (IR) spectroscopy, nuclear magnetic resonance (NMR) spectroscopy, and scanning probe microscopy. Quantum chemistry may be applied to the prediction and verification of spectroscopic data as well as other experimental data.
Many quantum chemistry studies are focused on the electronic ground state and excited states of individual atoms and molecules as well as the study of reaction pathways and transition states that occur during chemical reactions. Spectroscopic properties may also be predicted. Typically, such studies assume the electronic wave function is adiabatically parameterized by the nuclear positions (i.e., the Born–Oppenheimer approximation). A wide variety of approaches are used, including semi-empirical methods, density functional theory, Hartree-Fock calculations, quantum Monte Carlo methods, and coupled cluster methods.
Understanding electronic structure and molecular dynamics through the development of computational solutions to the Schrödinger equation is a central goal of quantum chemistry.
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Ce cours exploite les techniques de chimie quantique et de modélisation moléculaire dans le cadre d'un projet de recherche visant a résoudre un problème chimique en binôme.
The course provides an introduction to the use of path integral methods in atomistic simulations.
The path integral formalism allows to introduce quantum mechanical effects on the equilibrium and (ap
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. These calculations include systematically applied approximations intended to make calculations computationally feasible while still capturing as much information about important contributions to the computed wave functions as well as to observable properties such as structures, spectra, and thermodynamic properties.
Linus Carl Pauling (ˈpɔːlɪŋ; February 28, 1901 - August 19, 1994) was an American chemist, biochemist, chemical engineer, peace activist, author, and educator. He published more than 1,200 papers and books, of which about 850 dealt with scientific topics. New Scientist called him one of the 20 greatest scientists of all time, and as of 2000, he was rated the 16th most important scientist in history. For his scientific work, Pauling was awarded the Nobel Prize in Chemistry in 1954.
Magnetic skyrmions are whirl-like spin configurations with particle-like properties protected by non-trivial topology. Due to their unique spin structures and dynamical properties, they have attracted
The creation and maintenance of crystallographic data repositories is one of the greatest data-related achievements in chemistry. Platforms such as the Cambridge Structural Database host what is likel
NATURE PORTFOLIO2022
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The recently synthesized Ag3LiIr2O6 has been proposed as a Kitaev magnet in proximity to the quantum spin liquid phase. We explore its microscopic Hamiltonian and magnetic ground state using many-body