Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical...

Relativistic quantum chemistry combines relativistic mechanics with quantum chemistry to calculate elemental properties and structure, especially for the...

Quantum computational chemistry is an emerging field that exploits quantum computing to simulate chemical systems. Despite quantum mechanics' foundational...

Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF)...

computational quantum chemistry include Linus Pauling and E. Bright Wilson's 1935 Introduction to Quantum Mechanics – with Applications to Chemistry, Eyring...

In quantum physics and chemistry, quantum numbers are quantities that characterize the possible states of the system. To fully specify the state of the...

time, thermodynamics, quantum chemistry, statistical mechanics, analytical dynamics and chemical equilibria. Physical chemistry, in contrast to chemical...

Quantum dots (QDs) or semiconductor nanocrystals are semiconductor particles a few nanometres in size with optical and electronic properties that differ...

into the quantum mechanical model of the electron in quantum chemistry. There were proponents of quantum electrochemistry, who applied quantum mechanics...

ORCA is a general-purpose quantum chemistry package featuring a variety of methods including semi-empirical, density functional theory, many-body perturbation...

In quantum mechanics, the principal quantum number (symbolized n) is one of four quantum numbers assigned to each electron in an atom to describe that...

initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by...

of all quantum physics, which includes quantum chemistry, quantum field theory, quantum technology, and quantum information science. Quantum mechanics...

Quantum biology is the study of applications of quantum mechanics and theoretical chemistry to aspects of biology that cannot be accurately described...

Parallel Quantum Chemistry (MPQC) is an ab initio computational chemistry software program. Three features distinguish it from other quantum chemistry programs...

In spectroscopy and quantum chemistry, the multiplicity of an energy level is defined as 2S+1, where S is the total spin angular momentum. States with...

scale where quantum effects are significant. Important applications of quantum theory include quantum chemistry, quantum optics, quantum computing, superconducting...

it has consisted primarily of quantum chemistry, i.e., the application of quantum mechanics to problems in chemistry. Other major components include...

very slowly, as in configuration interaction applications in quantum chemistry. Quantum Monte Carlo is a way to directly study the many-body problem and...

of atomic orbitals approach), which is the usual choice within the quantum chemistry community; plane waves which are typically used within the solid state...

A quantum computer is a computer that exploits quantum mechanical phenomena. On small scales, physical matter exhibits properties of both particles and...

of quantum mechanics to chemistry and spectroscopy than answers to chemically relevant questions. In 1951, a milestone article in quantum chemistry is...

semiconductors and quantum dots. The same analogy can be made between the LUMO level and the conduction band minimum. In organometallic chemistry, the size of...

and quantum mechanics led to the development of nuclear weapons. New models of the structure of the atom led to developments in theories of chemistry and...

many interdisciplinary areas of research, such as biophysics and quantum chemistry, and the boundaries of physics are not rigidly defined. New ideas...

light by atoms or molecules. Quantum chemistry – branch of chemistry whose primary focus is the application of quantum mechanics in physical models and...

functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic...

of group theory, which finds applications in stereochemistry and quantum chemistry. Another important area is molecular knot theory and circuit topology...

or LCAO is a quantum superposition of atomic orbitals and a technique for calculating molecular orbitals in quantum chemistry. In quantum mechanics, electron...

Semi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical...