4.7 Article

Nuclei-selected NMR shielding calculations: A sublinear-scaling quantum-chemical method

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

A converse approach to the calculation of NMR shielding tensors

T. Thonhauser et al.

JOURNAL OF CHEMICAL PHYSICS (2009)

Article Chemistry, Physical

An atomic orbital-based reformulation of energy gradients in second-order Moller-Plesset perturbation theory

Sabine Schweizer et al.

JOURNAL OF CHEMICAL PHYSICS (2008)

Article Chemistry, Multidisciplinary

Ab initio NMR spectra for molecular systems with a thousand and more atoms: A linear scaling method

C Ochsenfeld et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2004)

Article Chemistry, Physical

Linear scaling exchange gradients for Hartree-Fock and hybrid density functional theory

C Ochsenfeld

CHEMICAL PHYSICS LETTERS (2000)

Article Chemistry, Physical

Nuclear shielding constants by density functional theory with gauge including atomic orbitals

T Helgaker et al.

JOURNAL OF CHEMICAL PHYSICS (2000)