✦ LIBER ✦

Assessment of the Accuracy of Density Functionals for Prediction of Relative Energies and Geometries of Low-Lying Isomers of Water Hexamers

✍ Scribed by Dahlke, Erin E.; Olson, Ryan M.; Leverentz, Hannah R.; Truhlar, Donald G.

Book ID: 124149580
Publisher: American Chemical Society
Year: 2008
Tongue: English
Weight: 181 KB
Volume: 112
Category: Article
ISSN: 1089-5639
DOI: 10.1021/jp077376k

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Towards an assessment of the accuracy of

Towards an assessment of the accuracy of density functional theory for first principles simulations of water

✍ Grossman, Jeffrey C.; Schwegler, Eric; Draeger, Erik W.; Gygi, François; Galli, 📂 Article 📅 2004 🏛 American Institute of Physics 🌐 English ⚖ 571 KB

Density Functional Theory in Transition-

Density Functional Theory in Transition-Metal Chemistry: Relative Energies of Low-Lying States of Iron Compounds and the Effect of Spatial Symmetry Breaking

✍ Sorkin, Anastassia; Iron, Mark A.; Truhlar, Donald G. 📂 Article 📅 2008 🏛 American Chemical Society 🌐 English ⚖ 172 KB

Assessing the accuracy of quantum Monte

Assessing the accuracy of quantum Monte Carlo and density functional theory for energetics of small water clusters

✍ Gillan, M. J.; Manby, F. R.; Towler, M. D.; Alfè, D. 📂 Article 📅 2012 🏛 American Institute of Physics 🌐 English ⚖ 618 KB

On the accuracy of density-functional th

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters. II. The water hexamer and van der Waals interactions

✍ Santra, Biswajit; Michaelides, Angelos; Fuchs, Martin; Tkatchenko, Alexandre; Fi 📂 Article 📅 2008 🏛 American Institute of Physics 🌐 English ⚖ 596 KB

Towards an assessment of the accuracy of

Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II

✍ Schwegler, Eric; Grossman, Jeffrey C.; Gygi, François; Galli, Giulia 📂 Article 📅 2004 🏛 American Institute of Physics 🌐 English ⚖ 470 KB

Assessment of dressed time-dependent den

Assessment of dressed time-dependent density-functional theory for the low-lying valence states of 28 organic chromophores

✍ Miquel Huix-Rotllant; Andrei Ipatov; Angel Rubio; Mark E. Casida 📂 Article 📅 2011 🏛 Elsevier Science 🌐 English ⚖ 428 KB