Search for "Computational chemistry" in article titles:

1. 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 computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. (Chemistry) [100%] 2023-05-05 [Computational chemistry] [Computational fields of study]...
2. 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 computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. (Chemistry) [100%] 2024-01-26 [Computational chemistry] [Computational fields of study]...
3. Constraint (computational chemistry): In computational chemistry, a constraint algorithm is a method for satisfying the Newtonian motion of a rigid body which consists of mass points. A restraint algorithm is used to ensure that the distance between mass points is maintained. (Chemistry) [81%] 2023-12-11 [Molecular dynamics] [Computational chemistry]...
4. Constraint (computational chemistry): In computational chemistry, a constraint algorithm is a method for satisfying the Newtonian motion of a rigid body which consists of mass points. A restraint algorithm is used to ensure that the distance between mass points is maintained. (Computational chemistry) [81%] 2024-01-22 [Molecular dynamics] [Computational chemistry]...
5. ACES (computational chemistry): Aces II (Advanced Concepts in Electronic Structure Theory) is an ab initio computational chemistry package for performing high-level quantum chemical ab initio calculations. Its major strength is the accurate calculation of atomic and molecular energies as well as properties ... (Software) [81%] 2023-09-29 [Computational chemistry software]
6. Constraint (computational chemistry): In computational chemistry, a constraint algorithm is a method for satisfying the Newtonian motion of a rigid body which consists of mass points. A restraint algorithm is used to ensure that the distance between mass points is maintained. (Computational chemistry) [81%] 2023-12-19 [Molecular dynamics] [Computational chemistry]...
7. Computational Chemistry List: The Computational Chemistry List (CCL) was established on January 11, 1991, as an independent electronic forum for chemistry researchers and educators from around the world. According to the forum's web site, it is estimated that more than 3000 members ... (Chemistry) [81%] 2023-10-18 [Computational chemistry] [Virtual communities]...
8. ACES (computational chemistry): Aces II (Advanced Concepts in Electronic Structure Theory) is an ab initio computational chemistry package for performing high-level quantum chemical ab initio calculations. Its major strength is the accurate calculation of atomic and molecular energies as well as properties ... (Computational chemistry) [81%] 2023-12-20 [Computational chemistry software] [University of Florida]...
9. 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]
10. PLATO (computational chemistry): PLATO (Package for Linear-combination of ATomic Orbitals) is a suite of programs for electronic structure calculations. It receives its name from the choice of basis set (numeric atomic orbitals) used to expand the electronic wavefunctions. (Software) [81%] 2024-05-31 [Computational chemistry software]
11. Fundamentals of computational chemistry: This page deals with developing materials related to Computational chemistry There is a text book being written at b:Computational chemistry and another book on b:Mathematics for chemistry. Both these books contain student exercises. [70%] 2023-03-25 [Chemistry] [Computer programming]...
12. Computational and Theoretical Chemistry: Computational and Theoretical Chemistry is a peer-reviewed scientific journal published by Elsevier. It was established in 1985 as Journal of Molecular Structure: THEOCHEM, a spin-off of the Journal of Molecular Structure. (Chemistry) [70%] 2023-12-11 [Chemistry journals]
13. Journal of Computational Chemistry: The Journal of Computational Chemistry is a peer-reviewed scientific journal published since 1980 by John Wiley & Sons . It covers research, contemporary developments in theory and methodology, and applications in all areas of computational chemistry, including ab initio quantum chemistry ... (Chemistry) [70%] 2024-01-06 [Chemistry journals] [Computational chemistry]...
14. Center for Computational 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) [70%] 2023-03-02 [Computational chemistry] [Theoretical chemistry]...
15. 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]...
16. Centre for Theoretical and Computational Chemistry: The Centre for Theoretical and Computational Chemistry (CTCC) was founded by the Norwegian Research Council in 2007. The duration of the project is ten years. (Organization) [57%] 2023-11-06 [Computational chemistry] [Theoretical chemistry]...
17. Journal of Theoretical and Computational Chemistry: The Journal of Theoretical and Computational Chemistry (JTCC) was founded in 2002 and is published by World Scientific. It is an interdisciplinary journal covering developments in theoretical and computational chemistry, as well as their applications to other scientific fields, such ... (Chemistry) [57%] 2023-12-12 [Chemistry journals]
18. Journal of Computational Biophysics and Chemistry: The Journal of Computational Biophysics and Chemistry is a peer-reviewed scientific journal covering developments in theoretical and computational chemistry and biophysics, as well as their applications to other scientific fields, such as medicine, pharmaceutical and materials sciences. It was ... (Physics) [57%] 2023-09-14 [Chemistry journals]