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

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

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

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

ORCA is an ab initio quantum chemistry program package for modern electronic structure methods including density functional theory, many-body perturbation...

In quantum physics and chemistry, quantum numbers are quantities that characterize the possible states of the system. Quantum numbers are closely related...

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

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

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

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

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

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

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

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

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...

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

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

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...

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

types of quantum technology may even involve chemistry or microbiology. Quantum secure communication is a method that is expected to be 'quantum safe' in...

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

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...

Direct quantum chemistry covers a set of quantum chemical methods not using the Born-Oppenheimer representation. Direct quantum chemistry considers the...

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

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...

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

In quantum computing, the variational quantum eigensolver (VQE) is a quantum algorithm for quantum chemistry, quantum simulations and optimization problems...