✦ LIBER ✦

Density Functional Theory Combined with Molecular Mechanics: The Infrared Spectra of Flavin in Solution

✍ Scribed by Benjamin Rieff; Gerald Mathias; Sebastian Bauer; Paul Tavan

Book ID: 111413696
Publisher: John Wiley and Sons
Year: 2010
Tongue: English
Weight: 666 KB
Volume: 87
Category: Article
ISSN: 0031-8655
DOI: 10.1111/j.1751-1097.2010.00866.x

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

The Reaction of Triplet Flavin with Indo

The Reaction of Triplet Flavin with Indole. A Study of the Cascade of Reactive Intermediates Using Density Functional Theory and Time Resolved Infrared Spectroscopy

✍ Martin, Christopher B.; Tsao, Meng-Lin; Hadad, Christopher M.; Platz, Matthew S. 📂 Article 📅 2002 🏛 American Chemical Society 🌐 English ⚖ 213 KB

Thermodynamic Estimate of pKa Values of

Thermodynamic Estimate of pKa Values of the Carboxylic Acids in Aqueous Solution with the Density Functional Theory

✍ Yue Zeng; Haiyan Qian; Xianglan Chen; Zelin Li; Shangci Yu; Xiaoming Xiao 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 112 KB

Solvent Effect on the NMR Chemical Shiel

Solvent Effect on the NMR Chemical Shieldings in Water Calculated by a Combination of Molecular Dynamics and Density Functional Theory

✍ Dr. Vladimir G. Malkin; Dr. Olga L. Malkina; Dr. Gerold Steinebrunner; Dr. Hansp 📂 Article 📅 1996 🏛 John Wiley and Sons 🌐 English ⚖ 699 KB

The solvent effect on the NMR chemical shielding in liquid water is calculated from a combination of molecular dynamics simulations and quantum chemical calculations for protons and 1 7 0 . The simulations are performed with three different potentials, ab initio as well as empirical ones, to study t

Vibrational analysis of trans-stilbene i

Vibrational analysis of trans-stilbene in the excited singlet state by time-dependent density functional theory: calculations of the Raman, infrared, and fluorescence excitation spectra

✍ Kyosuke Tsumura; Kazuhiko Furuya; Akira Sakamoto; Mitsuo Tasumi 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 190 KB 👁 1 views

Molecular dynamics, density functional a

Molecular dynamics, density functional and second-order Møller–Plesset theory study of the structure and conformation of acetylcholine in vacuo and in solution

✍ T. Marino; N. Russo; E. Tocci; M. Toscano 📂 Article 📅 2001 🏛 Springer 🌐 English ⚖ 150 KB

Mechanism of Oxidative Shuttling for [2]

Mechanism of Oxidative Shuttling for [2]Rotaxane in a Stoddart−Heath Molecular Switch: Density Functional Theory Study with Continuum-Solvation Model

✍ Jang, Yun Hee; Goddard, William A. 📂 Article 📅 2006 🏛 American Chemical Society 🌐 English ⚖ 156 KB