FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2292862348> ?p ?o ?g. }

• W2292862348 abstract "This chapter is devoted to the determination of molecular geometries of stable molecules, transition states (TSs), and other meta-stable states by using the quantum chemical techniques of geometry optimization. Fundamental concepts of the methods of geometry optimization of equilibrium structures, search for TSs and conical intersections, and avoided crossings and basics of their theory and applications have been discussed in this chapter. The chapter starts with the introduction to potential energy surfaces and proceeds on to discuss the Hartree–Fock and density functional theory methods of determining their first and second derivatives called the gradients and the Hessian, respectively. Different methods of finding energy minima of stable structures that use energy, gradients and Hessian, individually or in combination, such as the method of conjugate gradient, quasi-Newton–Raphson method, etc., and large varieties of methods for Hessian updating such as MS, BFGS, GDIIS and trust radius method, etc., have been described. Quadratic synchronous transit (QSTn) methods such as the QST2 and QST3, etc., for the TSs and the Lagrange–Newton methods for the conical intersections have also been discussed. Practical aspects of optimization such as choice of coordinates, starting geometries and Hessians, quantum chemical method and basis sets, etc., and testing the character of the stationary point have been discussed. At the end of the chapter, a set of examples to illustrate the steps involved in the optimization of molecular geometries and TSs have been given." @default.
• W2292862348 created "2016-06-24" @default.
• W2292862348 creator A5084003807 @default.
• W2292862348 date "2016-01-01" @default.
• W2292862348 modified "2023-10-18" @default.
• W2292862348 title "Molecular Geometry Predictions" @default.
• W2292862348 cites W1483815626 @default.
• W2292862348 cites W1486551636 @default.
• W2292862348 cites W1501283731 @default.
• W2292862348 cites W1504770578 @default.
• W2292862348 cites W1511064813 @default.
• W2292862348 cites W1520276096 @default.
• W2292862348 cites W1527894967 @default.
• W2292862348 cites W1542136219 @default.
• W2292862348 cites W1555820980 @default.
• W2292862348 cites W1620347121 @default.
• W2292862348 cites W1964337872 @default.
• W2292862348 cites W1975755749 @default.
• W2292862348 cites W1982368957 @default.
• W2292862348 cites W1982497888 @default.
• W2292862348 cites W1994956487 @default.
• W2292862348 cites W1995889451 @default.
• W2292862348 cites W2007663400 @default.
• W2292862348 cites W2009556603 @default.
• W2292862348 cites W2010273809 @default.
• W2292862348 cites W2023245190 @default.
• W2292862348 cites W2024524738 @default.
• W2292862348 cites W2028993370 @default.
• W2292862348 cites W2053751309 @default.
• W2292862348 cites W2056414671 @default.
• W2292862348 cites W2062597121 @default.
• W2292862348 cites W2063222925 @default.
• W2292862348 cites W2064062156 @default.
• W2292862348 cites W2066198019 @default.
• W2292862348 cites W2068484625 @default.
• W2292862348 cites W2071624345 @default.
• W2292862348 cites W2077658674 @default.
• W2292862348 cites W2077729746 @default.
• W2292862348 cites W2077911883 @default.
• W2292862348 cites W2079216451 @default.
• W2292862348 cites W2079460619 @default.
• W2292862348 cites W2079935930 @default.
• W2292862348 cites W2080490220 @default.
• W2292862348 cites W2081102715 @default.
• W2292862348 cites W2083770033 @default.
• W2292862348 cites W2085643018 @default.
• W2292862348 cites W2095500269 @default.
• W2292862348 cites W2099428582 @default.
• W2292862348 cites W2115878464 @default.
• W2292862348 cites W2121691392 @default.
• W2292862348 cites W2141685773 @default.
• W2292862348 cites W2146677865 @default.
• W2292862348 cites W22322735 @default.
• W2292862348 cites W2267084654 @default.
• W2292862348 cites W2484356044 @default.
• W2292862348 cites W2898916015 @default.
• W2292862348 cites W3012317737 @default.
• W2292862348 cites W3173138228 @default.
• W2292862348 cites W581601543 @default.
• W2292862348 cites W598212233 @default.
• W2292862348 cites W88123128 @default.
• W2292862348 doi "https://doi.org/10.1016/b978-0-12-803478-1.00007-8" @default.
• W2292862348 hasPublicationYear "2016" @default.
• W2292862348 type Work @default.
• W2292862348 sameAs 2292862348 @default.
• W2292862348 citedByCount "0" @default.
• W2292862348 crossrefType "book-chapter" @default.
• W2292862348 hasAuthorship W2292862348A5084003807 @default.
• W2292862348 hasConcept C121332964 @default.
• W2292862348 hasConcept C124961601 @default.
• W2292862348 hasConcept C127413603 @default.
• W2292862348 hasConcept C132721684 @default.
• W2292862348 hasConcept C134306372 @default.
• W2292862348 hasConcept C146978453 @default.
• W2292862348 hasConcept C147597530 @default.
• W2292862348 hasConcept C14961307 @default.
• W2292862348 hasConcept C151319957 @default.
• W2292862348 hasConcept C185592680 @default.
• W2292862348 hasConcept C186633575 @default.
• W2292862348 hasConcept C189237950 @default.
• W2292862348 hasConcept C203616005 @default.
• W2292862348 hasConcept C24857813 @default.
• W2292862348 hasConcept C2524010 @default.
• W2292862348 hasConcept C28826006 @default.
• W2292862348 hasConcept C31258907 @default.
• W2292862348 hasConcept C33923547 @default.
• W2292862348 hasConcept C41008148 @default.
• W2292862348 hasConcept C64543145 @default.
• W2292862348 hasConcept C74650414 @default.
• W2292862348 hasConcept C84551667 @default.
• W2292862348 hasConceptScore W2292862348C121332964 @default.
• W2292862348 hasConceptScore W2292862348C124961601 @default.
• W2292862348 hasConceptScore W2292862348C127413603 @default.
• W2292862348 hasConceptScore W2292862348C132721684 @default.
• W2292862348 hasConceptScore W2292862348C134306372 @default.
• W2292862348 hasConceptScore W2292862348C146978453 @default.
• W2292862348 hasConceptScore W2292862348C147597530 @default.
• W2292862348 hasConceptScore W2292862348C14961307 @default.
• W2292862348 hasConceptScore W2292862348C151319957 @default.
• W2292862348 hasConceptScore W2292862348C185592680 @default.

• next