Quantum chemistry
Quantum chemistry is a branch of chemistry whose primary focus is the application of quantum mechanics in physical models and experiments of chemical systems. It is also called molecular quantum mecha...
The Quantum Fridge
When cold milk is poured into a hot cup of tea, a temperature equilibrium is reached very quickly. The milk droplets and the tea particles interact, and after a few moments they all have the same aver...
Quantum Criticality In Life's Proteins
Stuart Kauffman, from the University of Calgary, and several of his colleagues have recently published a paper on the Arxiv server titled 'Quantum Criticality at the Origins of Life'. The idea of a qu...
New Type Of Chemical Bond Confirmed
Chemistry students around the globe are pretty familiar with ionic, covalent, hydrogen, and van der Waals bonds, but a study has demonstrated the existence of one more: vibrational bonding. The phenom...
Ionic and covalent bonding animation
Ionic bonding formed when one atom has sufficient strength of attraction to remove ion from the other atom. Covalent bonding occurs when neither atom has suf...
Chemical Bonds: Covalent vs. Ionic - YouTube
Mr. Andersen shows you how to determine if a bond is nonpolar covalent, polar covalent, or ionc. Intro Music Atribution Title: I4dsong_loop_main.wav Artist: ...
Chemical bond
Find out more about Chemical Bonds!
Valence bond theory
In chemistry, valence bond (VB) theory is one of two basic theories, along with molecular orbital (MO) theory, that were developed to use the methods of quantum mechanics to explain chemical bonding. ...
Molecular orbital theory
In chemistry, molecular orbital (MO) theory is a method for determining molecular structure in which electrons are not assigned to individual bonds between atoms, but are treated as moving under the i...
Density functional theory
Density functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (principally the ground ...
Density functional theory - Wikipedia
Molecular Hamiltonian
In atomic, molecular, and optical physics and quantum chemistry, the molecular Hamiltonian is the Hamiltonian operator representing the energy of the electrons and nuclei in a molecule. This operato...
Vibronic coupling
Vibronic coupling (also called nonadiabatic coupling or derivative coupling) in a molecule involves the interaction between electronic and nuclear vibrational motion. The term "vibronic" originates f...
Quantum electrochemistry
The scientific school of Quantum electrochemistry began to form in the 1960s under Revaz Dogonadze. Generally speaking, the field comprises the notions arising in electrodynamics, quantum mechanics, a...
Computational chemistry
Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into efficient computer pr...
Semiempirical quantum chemistry methods
Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational ...
Cooperativity
Cooperativity is a phenomenon displayed by systems involving identical or near-identical elements, which act non-independently of each other, relative to a hypothetical standard non-interacting syste...
Cooperativity - Wikipedia
Quantum Criticality In Life's Proteins
Stuart Kauffman, from the University of Calgary, and several of his colleagues have recently published a paper on the Arxiv server titled 'Quantum Criticality at the Origins of Life'. The idea of a qu...
New Type Of Chemical Bond Confirmed
Chemistry students around the globe are pretty familiar with ionic, covalent, hydrogen, and van der Waals bonds, but a study has demonstrated the existence of one more: vibrational bonding. The phenom...
Tight binding
In solid-state physics, the tight-binding model (or TB model) is an approach to the calculation of electronic band structure using an approximate set of wave functions based upon superposition of wave...
Overlap matrix
In chemical bonds, an orbital overlap is the concentration of orbitals on adjacent atoms in the same regions of space. Orbital overlap can lead to bond formation. The importance of orbital overlap wa...
Bound state
In quantum physics, a bound state describes a system where a particle is subject to a potential such that the particle has a tendency to remain localised in one or more regions of space. The potential...
Frontier molecular orbital theory
In chemistry, frontier molecular orbital theory is an application of MO theory describing HOMO / LUMO interactions.
In 1952, Kenichi Fukui published a paper in the Journal of Chemical Physics titl...
Frontier molecular orbital theory - Wikipedia
Journal of Chemical Theory and Computation
The Journal of Chemical Theory and Computation is a peer-reviewed scientific journal, established in 2005 by the American Chemical Society. It is indexed in Chemical Abstracts Service (CAS), Scopus, B...
Journal of Chemical Theory and Computation - Wikipedia
Multi-configurational self-consistent field
Multi-configurational self-consistent field (MCSCF) is a method in quantum chemistry used to generate qualitatively correct reference states of molecules in cases where Hartree–Fock and density functi...
Intermolecular force
Intermolecular forces are forces of attraction or repulsion which act between neighboring particles (atoms, molecules or ions). They are weak compared to the intramolecular forces, the forces which ke...
Intermolecular force - Wikipedia
Molecular orbital
In chemistry, a molecular orbital (or MO) is a mathematical function describing the wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical proper...
Molecular orbital - Wikipedia
Slater–Condon rules
Within computational chemistry, the Slater–Condon rules express integrals of one- and two-body operators over wavefunctions constructed as Slater determinants of orthonormal orbitals in terms of the i...
Slater–Condon rules - Wikipedia