Literature DB >> 17525925

Relative energy computations with approximate density functional theory--a caveat!

Peter R Schreiner1.   

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Year:  2007        PMID： 17525925     DOI： 10.1002/anie.200700386

Source DB:  PubMed          Journal:  Angew Chem Int Ed Engl        ISSN： 1433-7851            Impact factor:   15.336


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  9 in total

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5.  Accurate reaction enthalpies and sources of error in DFT thermochemistry for aldol, Mannich, and alpha-aminoxylation reactions.

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6.  A computational investigation of sulfur-containing heterocyclic components from the anal sac secretions of Mustela species.

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7.  A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals.

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8.  Determination of the absolute configuration of conformationally flexible molecules by simulation of chiro-optical spectra: a case study.

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Journal:  RSC Adv       Date:  2019-06-10       Impact factor: 4.036

9.  Coverage dependent variation of the adsorption structure of 2-thiophenecarboxaldehyde on the Ge(100)-2 × 1 reconstructed surface.

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Journal:  Molecules       Date:  2013-08-26       Impact factor: 4.411
  9 in total

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