Search for "Quantum chemistry" in article titles:

1. Quantum chemistry: Quantum chemistry is a branch of theoretical chemistry, which applies quantum mechanics and quantum field theory to address issues and problems in chemistry. The description of the electronic behavior of atoms and molecules as pertaining to their reactivity is one ... [100%] 2023-06-13
2. Quantum chemistry: 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 ... (Chemistry) [100%] 2024-01-01 [Quantum chemistry]
3. Quantum chemistry: 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 ... (Chemistry based on quantum physics) [100%] 2024-08-31 [Quantum chemistry]
4. Quantum chemistry composite methods: Quantum chemistry composite methods (also referred to as thermochemical recipes) are computational chemistry methods that aim for high accuracy by combining the results of several calculations. They combine methods with a high level of theory and a small basis set ... (Computational quantum chemistry calculations based on multiple separate simulation methods) [70%] 2024-01-01 [Post-Hartree–Fock methods]
5. Direct quantum chemistry: Direct quantum chemistry covers a set of quantum chemical methods not using the Born–Oppenheimer representation. Direct quantum chemistry considers the motion of the nuclei and the electrons on the same time scales. (Chemistry) [81%] 2024-01-01 [Quantum chemistry]
6. Relativistic quantum chemistry: Relativistic quantum chemistry combines relativistic mechanics with quantum chemistry to calculate elemental properties and structure, especially for the heavier elements of the periodic table. A prominent example is an explanation for the color of gold: due to relativistic effects, it ... (Chemistry) [81%] 2024-01-01 [Quantum chemistry] [Special relativity]...
7. Quantum computational chemistry: Quantum computational chemistry is an emerging field that integrates quantum mechanics with computational methods to simulate chemical systems. Despite quantum mechanics' foundational role in understanding chemical behaviors, traditional computational approaches face significant challenges, largely due to the complexity and computational ... (Chemistry) [81%] 2024-02-28 [Quantum chemistry]
8. ORCA (quantum chemistry program): ORCA is an ab initio quantum chemistry program package for modern electronic structure methods including density functional theory, many-body perturbation, coupled cluster, multireference methods, and semi-empirical quantum chemistry methods. Its main field of application is larger molecules, transition ... (Software) [70%] 2023-12-17 [Computational chemistry software] [Quantum chemistry]...
9. Ab initio quantum chemistry methods: Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of ... (Chemistry) [63%] 2024-01-01 [Computational chemistry] [Theoretical chemistry]...
10. Introduction to approximate quantum chemistry: Approximate quantum chemistry is a range of approaches and methods that do not aim to solve the quantum mechanical equations in a rigorous manner, but rather to use simple ideas and quantities derived from experiment to obtain insight and rough ... [63%] 2023-04-01 [Computational chemistry]
11. Semi-empirical quantum chemistry method: 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 chemistry for treating large molecules where the full Hartree–Fock method ... [63%] 2023-12-31 [Semiempirical quantum chemistry methods]
12. Center for Computational Quantum Chemistry: The Center for Computational Quantum Chemistry (CCQC) is a research center in the department of Chemistry at the University of Georgia in Athens, Georgia, United States. Professor Henry Schaefer founded the center in 1987 as the Center for Computational Quantum ... (Organization) [63%] 2023-03-05 [Computational chemistry] [Theoretical chemistry]...
13. International Congress of Quantum Chemistry: The International Congress of Quantum Chemistry (ICQC), is an international conference dedicated to the field of quantum chemistry. It is organized by the International Academy of Quantum Molecular Science. (Conference held every 3 years) [63%] 2022-07-19 [Academic conferences]
14. Ab initio quantum chemistry methods: Ab initio quantum chemistry methods are computational chemistry methods based on quantum chemistry. The term ab initio was first used in quantum chemistry by Robert Parr and coworkers, including David Craig in a semiempirical study on the excited states of ... (Category of computational quantum chemistry technique) [63%] 2023-12-31 [Computational chemistry] [Theoretical chemistry]...
15. International Journal of Quantum Chemistry: The International Journal of Quantum Chemistry is a peer-reviewed scientific journal publishing original, primary research and review articles on all aspects of quantum chemistry, including an expanded scope focusing on aspects of materials science, biochemistry, biophysics, quantum physics, quantum ... [63%] 2022-11-30 [Chemistry journals] [Publications established in 1967]...
16. International Journal of Quantum Chemistry: International Journal of Quantum Chemistry (abrégé en Int. J. [63%] 2024-05-15
17. List of quantum chemistry and solid-state physics software: Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. (None) [47%] 2025-07-03 [Density functional theory software] [Computational chemistry software]...