✦ LIBER ✦

Hydrogen storage capacities of nanoporous carbon calculated by density functional and Møller-Plesset methods

✍ Scribed by Cabria, I.; López, M. J.; Alonso, J. A.

Book ID: 125522038
Publisher: The American Physical Society
Year: 2008
Tongue: English
Weight: 315 KB
Volume: 78
Category: Article
ISSN: 1098-0121
DOI: 10.1103/PhysRevB.78.075415

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Calculation of weakly polar interaction

Calculation of weakly polar interaction energies in polypeptides using density functional and local Møller-Plesset perturbation theory

✍ József Csontos; Nicholas Y. Palermo; Richard F. Murphy; Sándor Lovas 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 342 KB 👁 1 views

## Abstract The interaction energies of ubiquitous weakly polar interactions in proteins are comparable with those of hydrogen bonds, consequently, they stabilize local, secondary, and tertiary structures. However, the most widely‐used density functionals fail to describe the weakly polar interacti

Intermolecular Potentials of the Silane

Intermolecular Potentials of the Silane Dimer Calculated with Hartree−Fock Theory, Møller−Plesset Perturbation Theory, and Density Functional Theory

✍ Pai, Ching-Cheng; Li, Arvin Huang-Te; Chao, Sheng D. 📂 Article 📅 2007 🏛 American Chemical Society 🌐 English ⚖ 208 KB

Potential energy curves of fluorine, nit

Potential energy curves of fluorine, nitrogen and ethylene calculated by approximately projected unrestricted Hartree-Fock and Møller-Plesset perturbation methods

✍ Y. Takahara; K. Yamaguchi; T. Fueno 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 522 KB

Potenttal energy curves of fluorine and mtrogen molecules and of ethylene have been calculated by the approximately projected unrestricted Hat-tree-Fock (APUHF) and Moper-Plesset nth-order perturbation ( APUMPn) methods. The correlation corrections for a symmetrically dissociating water molecule wer

Effect of Basis Set Superposition Error

Effect of Basis Set Superposition Error on the Water Dimer Surface Calculated at Hartree−Fock, Møller−Plesset, and Density Functional Theory Levels

✍ Simon, Sílvia; Duran, Miquel; Dannenberg, J. J. 📂 Article 📅 1999 🏛 American Chemical Society 🌐 English ⚖ 79 KB

Density Functional Calculation of the El

Density Functional Calculation of the Electric Field Gradient in Cadmium Complexes: Comparison with Hartree−Fock, Second-Order Møller−Plesset, and Experimental Results

✍ Antony, Jens; Hansen, Bjarne; Hemmingsen, Lars; Bauer, Rogert 📂 Article 📅 2000 🏛 American Chemical Society 🌐 English ⚖ 94 KB

Comparison of Hartree−Fock, Density Func

Comparison of Hartree−Fock, Density Functional, Møller−Plesset Perturbation, Coupled Cluster, and Configuration Interaction Methods for the Migratory Insertion of Nitric Oxide into a Cobalt−Carbon Bond

✍ Niu, Shuqiang; Hall, Michael B. 📂 Article 📅 1997 🏛 American Chemical Society 🌐 English ⚖ 179 KB