Benchmarking the multipole shielding polarizability/reaction field approach to solvation against QM/MM: Applications to the shielding constants of N-methylacetamide-Reference-Cited by-同舟云学术

Benchmarking the multipole shielding polarizability/reaction field approach to solvation against QM/MM: Applications to the shielding constants of N-methylacetamide

Published:2011-01-28 Issue:4 Volume:134 Page:044514
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Kjær Hanna,Sauer Stephan P. A.,Kongsted Jacob

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.3546033

Reference50 articles.

1. Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

2. Molecular Interactions in Solution: An Overview of Methods Based on Continuous Distributions of the Solvent

3. Quantum Mechanical Continuum Solvation Models

4. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

5. A combinedab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3Cl + Cl? exchange reaction and gas phase protonation of polyethers

Cited by 9 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. First hyperpolarizability of water in bulk liquid phase: long-range electrostatic effects included via the second hyperpolarizability;Physical Chemistry Chemical Physics;2022

2. Theoretical analysis and modeling of the electrostatic responses of the vibrational and NMR spectroscopic properties of the cyanide anion;Journal of Molecular Liquids;2019-06

3. 17O NMR;Annual Reports on NMR Spectroscopy;2015

4. CCSD-CTOCD static dipole shielding polarizability for quantification of the chiral NMR effects in oxaziridine derivatives;Journal of Computational Chemistry;2014-07-22

5. PERI–CC2: A Polarizable Embedded RI-CC2 Method;Journal of Chemical Theory and Computation;2012-08-09