Four-Component Relativistic Density Functional Theory With the Polarisable Continuum Model: Application to EPR Parameters and Paramagnetic NMR Shifts

Molecular Physics - United Kingdom
doi 10.1080/00268976.2016.1239846
Full Text
Abstract

Available in full text

Date
Authors
Publisher

Informa UK Limited

Related search

Prediction of 89Y NMR Chemical Shifts in Organometallic Complexes With Density Functional Theory

English

Density Functional Theory Study of the Oxoperoxo Vanadium(V) Complexes of Glycolic Acid. Structural Correlations With NMR Chemical Shifts

Dalton Transactions
Inorganic Chemistry
2009English

Refining Crystal Structures With Quadrupolar NMR and Dispersion-Corrected Density Functional Theory

English

One-Dimensional Continuum Electronic Structure With the Density-Matrix Renormalization Group and Its Implications for Density-Functional Theory

Physical Review Letters
AstronomyPhysics
2012English

Nuclear Magnetic Resonance Chemical Shifts With the Statistical Average of Orbital-Dependent Model Potentials in Kohn–Sham Density Functional Theory

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2003English

Multicomponent Density Functional Theory With Density Fitting

Journal of Chemical Physics
MedicineTheoretical ChemistryAstronomyPhysicsPhysical
2019English

Introduction to Relativistic Continuum Mechanics

2008English

Relativistic Density Functional for Nuclear Matter

EPJ Web of Conferences
AstronomyPhysics
2019English

Four-Component Relativistic 31P NMR Calculations for Trans-Platinum(ii) Complexes: Importance of the Solvent and Dynamics in Spectral Simulations

Dalton Transactions
Inorganic Chemistry
2019English

Amanote Research

Note-taking for researchers

Follow Amanote

© 2024 Amaplex Software S.P.R.L. All rights reserved.

Privacy PolicyRefund Policy