✦ LIBER ✦

Absolute configuration of 1,5-diazepin-2-ones: A critical test case for density functional theory

✍ Scribed by Jahangir, Sajid; Khan, Khalid Mohammed; Fabian, Walter M.F.

Book ID: 124149527
Publisher: Elsevier
Year: 2014
Tongue: English
Weight: 772 KB
Volume: 1044
Category: Article
ISSN: 2210-271X
DOI: 10.1016/j.comptc.2014.06.003

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

A test case for time-dependent density f

A test case for time-dependent density functional theory calculations of electronic circular dichroism: 2-chloro-4-methoxy-6- [(R)-1-phenylethylamino]-1,3,5- triazine

✍ Giuliano Alagona; Caterina Ghio; Susanna Monti 📂 Article 📅 2007 🏛 Springer 🌐 English ⚖ 710 KB

Comparisons between Density Functional T

Comparisons between Density Functional Theory and Conventional ab Initio Methods for 1,2-Elimination of HF from 1,1,1-Trifluoroethane: Test Case Study for HF Elimination from Fluoroalkanes †

✍ Martell, Jaime M.; Beaton, Paul T.; Holmes, Bert E. 📂 Article 📅 2002 🏛 American Chemical Society 🌐 English ⚖ 66 KB

Nucleation of Rh n ( n = 1–5) Clusters o

Nucleation of Rh n ( n = 1–5) Clusters on γ-Al 2 O 3 Surfaces: A Density Functional Theory Study

✍ Shi, Xue-Rong; Sholl, David S. 📂 Article 📅 2012 🏛 American Chemical Society 🌐 English ⚖ 561 KB

Electronic Excitations in Pyrrole: A Tes

Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods

✍ Chang-Guo Zhan; David A. Dixon 📂 Article 📅 2002 🏛 Elsevier Science 🌐 English ⚖ 168 KB

Time-dependent density functional theory (TD-DFT) and single-excitation configuration interaction (CIS) calculations on the electronic excitations in pyrrole have been performed to examine the reliability of these first-principles electronic structure methods in predicting electronic excitation spec

Two bonding configurations of acetylene

Two bonding configurations of acetylene on Si(001)-(2×1): A combined high-resolution electron energy loss spectroscopy and density functional theory study

✍ Mineva, T.; Nathaniel, R.; Kostov, K. L.; Widdra, W. 📂 Article 📅 2006 🏛 American Institute of Physics 🌐 English ⚖ 944 KB

Characterization of 2,5-diaryl-1,3,4-oxa

Characterization of 2,5-diaryl-1,3,4-oxadiazolines by multinuclear magnetic resonance and density functional theory calculations. Investigation on a case of very remote Hammett correlation

✍ Giovanni Cerioni; Elias Maccioni; Maria Cristina Cardia; Sara Vigo; Francesca Mo 📂 Article 📅 2009 🏛 John Wiley and Sons 🌐 English ⚖ 251 KB

## Abstract Two series of 2,5‐diaryl‐1,3,4‐oxadiazolines have been studied by multinuclear magnetic resonance and density functional theory calculations. A full NMR spectroscopic characterization has been performed and excellent remote Hammett correlations (σ~p~ or $\sigma\_{\rm {p}}^{+}$) have bee