Computational chemistry is a branch of chemistry that uses computer simulations to assist in solving chemical problems. It uses methods of theoretical...
77 KB (8,359 words) - 21:06, 12 June 2024
computational solutions must be sought. The process of seeking computational solutions to these problems is part of the field known as computational chemistry...
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Psi is an ab initio computational chemistry package originally written by the research group of Henry F. Schaefer, III (University of Georgia). Utilizing...
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behaviors, traditional computational approaches face significant challenges, largely due to the complexity and computational intensity of quantum mechanical...
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(QSAR). Medicinal chemistry is a highly interdisciplinary science combining organic chemistry with biochemistry, computational chemistry, pharmacology, molecular...
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(Advanced Concepts in Electronic Structure Theory) is an ab initio computational chemistry package for performing high-level quantum chemical ab initio calculations...
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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...
36 KB (4,947 words) - 15:58, 6 December 2023
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...
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Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF)...
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University of Georgia (redirect from Center for Computational Quantum Chemistry)
Black. Retrieved March 22, 2019. "Computational/Theoretical Chemistry". Center for Computational Quantum Chemistry (CCQC). Retrieved April 22, 2022. "College...
222 KB (23,402 words) - 19:35, 10 June 2024