Empirical Corrections to Density Functional Theory Highlight the Importance of Nonbonded Intramolecular Interactions in Alkanes
Graph Chatbot
Chattez avec Graph Search
Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.
AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.
Recently, we have introduced a scheme for optimizing atom-based nonlocal external potentials within the framework of d. functional theory (DFT) in order to systematically improve the description of mol. properties [Phys. Rev. Lett. 93, 153004 (2004); J. Ch ...
The authors present a QM/MM ab initio mol. dynamics study of the peptide hydrolysis reaction catalyzed by HIV-1 protease. The QM/MM calcns. are based on previous extensive classical MD simulations on the protein in complex with a model substrate. Gradient- ...
The Kohn-Sham formulation of density functional theory (DFT) has posed itself as one of the most popular and versatile methods for condensed phase studies owing to its reasonable accuracy and affordable computational cost. DFT, in principle, yields exact g ...
The torsional potential about the central C-C bond in n-butane was investigated as a test case to probe the capability of d. functional methods for the description of weak interaction potentials. Calcns. were performed within the local d. approxn. as well ...
Energies computed by B3LYP and other popular DFT functionals are flawed by systematic errors, which can become considerable for larger mols. These errors, predominately due to inadequacies in assessing longer-range nonbonded attractive effects (dispersion) ...
The role of long range dispersion forces plays a significant role in the adsorption of weakly chemisorbed molecules, as demonstrated by our first-principles calculations with the van der Waals density functional (vdW-DF) applied to the model system salicyl ...
The functionality of conjugated polymer systems often relies on oxidations or reductions, in most cases mediated by the presence of counterions. The effect that the common counterion hexafluorophosphate (PF6-) has on the intermolecular interactions between ...
The reaction I2M + hn -> I2(B,v',j') + M (M = rare gas atom) was studied exptl. for excitation above the dissocn. limit of the I2M B state. A surprisingly large amt. of the available energy is found as relative translational energy of the I2 and M products ...
Addn. of di-Na pinacolate or KOCMe3 increased the transmetalating power of pentylsodium in alkane solvents. Some hydrocarbons thus metalated were Me3CCH:CH2, camphene, bicyclo[2.2.2]octene, spiro[4.4]nona-1,3-diene, nortricyclane, norcarane, and housane. C ...
Photodissocn. of I2M (M = He, Ne, Ar, Kr, Xe) van der Waals mols. was studied at several wavelength (476.5, 488, 496.5 nm). Measurements at higher dispersion giving rotationally resolved spectra are also presented. The results are compared with trajectory ...