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

Dirac equation in quantum chemistry: Strategies to overcome the current computational problems". Journal of Computational Chemistry. 23 (8): 759–766....

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

Charlotte; Shi, Jiye (2021). "The prospects of quantum computing in computational molecular biology". WIREs Computational Molecular Science. 11. arXiv:2005.12792...

Ab initio quantum chemistry methods are a class of computational chemistry techniques based on quantum chemistry that aim to solve the electronic Schrödinger...

Quantinuum's Quantum Origin was recognized in 2022 by UK Business Tech with the Best Use of Innovation award. InQuanto is a quantum computational chemistry software...

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

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

Psi is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia). Utilizing...

In theoretical and computational chemistry, a basis set is a set of functions (called basis functions) that is used to represent the electronic wave function...

awarded the Nobel Prize in Chemistry with Walter Kohn in 1998 for his development of computational methods in quantum chemistry. Pople was born in Burnham-on-Sea...

Electronic Structure Theory) is an ab initio computational chemistry package for performing high-level quantum chemical ab initio calculations. Its major...

computing and quantum processors to run molecular simulations and calculations in computational chemistry and materials science. Azure Quantum was first announced...

methodology, and applications in all areas of computational chemistry, including ab initio quantum chemistry methods and semiempirical methods, density functional...

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

The Computational Chemistry List (CCL) was established on January 11, 1991, as an independent electronic forum for chemistry researchers and educators...

2018. According to Microsoft Azure Quantum's scheme, NISQ computation is considered level 1, the lowest of the quantum computing implementation levels....

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

In computational physics and chemistry, the Hartree–Fock (HF) method is a method of approximation for the determination of the wave function and the energy...

phenomena. Mathematical chemistry has also sometimes been called computer chemistry, but should not be confused with computational chemistry. Major areas of research...

Quantum optics is a branch of atomic, molecular, and optical physics and quantum chemistry that studies the behavior of photons (individual quanta of light)...

Gaussian /ˈɡaʊs.i.ən/ is a general purpose computational chemistry software package initially released in 1970 by John Pople and his research group at...

Professor of Chemistry at the University of Southern California (USC). Working in the field of theoretical and computational quantum chemistry, she is the...

Physical Chemistry Chemical Physics Journal of Chemical Physics Computational and Theoretical Chemistry Journal of Computational Chemistry Annual Review...

is a semi-empirical method for the quantum calculation of molecular electronic structure in computational chemistry. It is based on the Neglect of Differential...

boundary conditions are known as Wannier functions. Standard ab initio quantum chemistry methods lead to delocalized orbitals that, in general, extend over...

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

principal quantum numbers". International Journal of Quantum Chemistry. 87 (1): 15–22. doi:10.1002/qua.10052. Harris, F. E. (2003). "Comment on Computation of...

The Centre for Theoretical and Computational Chemistry (CTCC) was founded by the Norwegian Research Council in 2007. The duration of the project is ten...

chemistry at the University of California, Berkeley, and Lawrence Berkeley National Laboratory working in the area of computational quantum chemistry...