**Are you an EPFL student looking for a semester project?**

Work with us on data science and visualisation projects, and deploy your project as an app on top of Graph Search.

Publication# 29Si NMR chemical shifts of silane derivatives

2002

Journal paper

Journal paper

Abstract

Geometries and 29Si NMR chem. shifts are calcd. for silanes SinH2n+2, n=1,...,5, methylsilanes SiHnMe4-n, methoxysilanes SiHn(OMe)4-n, and methylmethoxysilanes SiMen(OMe)4-n, n=0,...,4. Geometries and 29Si NMR chem. shifts are in satisfying agreement with expt. within LCGTO-DFT at the DZVP/LDA level for geometries and IGLO-III/GGA (GGA=PW91,PBE) level for shielding consts., which is an improvement to B88PW86, P86PW86 and B3LYP results. If an auxiliary basis is applied to express the Coulomb potential, g-functions have to be included to reproduce SiOSi angles and 29Si NMR chem. shifts correctly. [on SciFinder (R)]

Official source

This page is automatically generated and may contain information that is not correct, complete, up-to-date, or relevant to your search query. The same applies to every other page on this website. Please make sure to verify the information with EPFL's official sources.

Related publications (2)

Related concepts (13)

Electric potential

The electric potential (also called the electric field potential, potential drop, the electrostatic potential) is defined as the amount of work energy needed per unit of electric charge to move this charge from a reference point to the specific point in an electric field. More precisely, it is the energy per unit charge for a test charge that is so small that the disturbance of the field under consideration is negligible.

Function (mathematics)

In mathematics, a function from a set X to a set Y assigns to each element of X exactly one element of Y. The set X is called the domain of the function and the set Y is called the codomain of the function. Functions were originally the idealization of how a varying quantity depends on another quantity. For example, the position of a planet is a function of time. Historically, the concept was elaborated with the infinitesimal calculus at the end of the 17th century, and, until the 19th century, the functions that were considered were differentiable (that is, they had a high degree of regularity).

Inverse function

In mathematics, the inverse function of a function f (also called the inverse of f) is a function that undoes the operation of f. The inverse of f exists if and only if f is bijective, and if it exists, is denoted by For a function , its inverse admits an explicit description: it sends each element to the unique element such that f(x) = y. As an example, consider the real-valued function of a real variable given by f(x) = 5x − 7. One can think of f as the function which multiplies its input by 5 then subtracts 7 from the result.

We compute the ground-state energy of atoms and quantum dots with a large number N of electrons. Both systems are described by a nonrelativistic Hamiltonian of electrons in a d-dimensional space. The electrons interact via the Coulomb potential. In the cas ...

2010Volkan Cevher, Efstratios Panteleimon Skoulakis, Leello Tadesse Dadi

Given a sequence of functions $f_1,\ldots,f_n$ with $f_i:\mathcal{D}\mapsto \mathbb{R}$, finite-sum minimization seeks a point ${x}^\star \in \mathcal{D}$ minimizing $\sum_{j=1}^nf_j(x)/n$. In this work, we propose a key twist into the finite-sum minimizat ...

2024