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Physical Review Letters, ISSN 0031-9007, 04/2016, Volume 116, Issue 16, p. 163001
A recently proposed theory of chiral discrimination in NMR spectroscopy based on the detection of a molecular electric polarization P rotating in a plane... 
Discrimination | Mathematical analysis | Aircraft detection | Inverse | Rotating | Nuclear magnetic resonance | NMR spectroscopy | Magnetic fields | Physics - Chemical Physics
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 05/2008, Volume 47, Issue 22, pp. 4126 - 4129
Triangular donuts: High‐level ab initio calculations reveal a toroidal arrangement of local magnetizations at dysprosium sites in the ground state of... 
exchange coupling | dysprosium | ab initio calculations | magnetic properties | single‐molecule magnets | Single-molecule magnets | Ab initio calculations | Dysprosium | Exchange coupling | Magnetic properties | COMPLEX | HYSTERESIS | BEHAVIOR | CLUSTER | CHEMISTRY, MULTIDISCIPLINARY | single-molecule magnets
Journal Article
Nature Communications, ISSN 2041-1723, 10/2013, Volume 4, Issue 1, p. 2551
Understanding the anisotropic electronic structure of lanthanide complexes is important in areas as diverse as magnetic resonance imaging, luminescent cell... 
DESIGN | SINGLE-MOLECULE-MAGNET | LANTHANIDES | SYMMETRY | GROUND-STATE | BEHAVIOR | MULTIDISCIPLINARY SCIENCES | BARRIER | CHEMISTRY | ION MAGNETS | RELAXATION
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 12/2017, Volume 38, Issue 32, pp. 2775 - 2783
A significant reduction in the computational effort for the evaluation of the electronic repulsion integrals (ERI) in ab initio quantum chemistry calculations... 
spin‐orbit coupling | full‐pivoting | decomposition | Cholesky | electron repulsion integrals | full-pivoting | spin-orbit coupling | DENSITY | GTF BASIS-SETS | APPROXIMATIONS | GAUSSIAN-TYPE BASIS | ATOMS | CHEMISTRY, MULTIDISCIPLINARY | Spin coupling | Algorithms
Journal Article
Nature Communications, ISSN 2041-1723, 12/2017, Volume 8, Issue 1, pp. 1023 - 12
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 03/2018, Volume 39, Issue 6, pp. 328 - 337
Journal Article
Journal of Hepatology, ISSN 0168-8278, 12/2019, Volume 71, Issue 6, pp. 1106 - 1115
[Display omitted] •SOF/VEL/VOX demonstrated excellent effectiveness in patients with HCV and previous DAA failure in a real-life study.•Cirrhosis (p = 0.005)... 
Resistance | Retreatment | HCV | RAS | Sofosbuvir | Direct-acting antivirals | VIRUS-INFECTION | RIBAVIRIN | REGIMENS | THERAPY | NS5A | SOFOSBUVIR-VELPATASVIR-VOXILAPREVIR | EXPERIENCED PATIENTS | GASTROENTEROLOGY & HEPATOLOGY | GLECAPREVIR/PIBRENTASVIR | Hepatocellular carcinoma | Ribonucleic acid--RNA | Ribavirin | Cirrhosis | Liver cancer | Hepatitis | Hyperbilirubinemia | Motivation | Fibrosis | Safety | Hepatitis C | Failure | Genotypes
Journal Article
BMC Cancer, ISSN 1471-2407, 11/2015, Volume 15, Issue 1, p. 855
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 01/2013, Volume 19, Issue 5, pp. 1740 - 1746
We propose a molecular‐orbital model to explain how majority and minority spins in odd‐π‐electron carbocycles sustain counter‐rotating magnetic‐field‐induced... 
ring current | annulenes | magnetic response | radicals | open‐shell ionic carbocycles | aromaticity | open-shell ionic carbocycles | BENZENE PROBLEM | HYDROCARBONS | CHEMISTRY, MULTIDISCIPLINARY | MOLECULES | MAGNETIC RESONANCE | QUANTUM CONTRIBUTIONS | SYSTEMS | Coupling (molecular) | Charging | Correlation | Aromaticity | Benzene | Mathematical models | Ring currents | Electron spin
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 11/2007, Volume 3, Issue 6, pp. 2243 - 2257
The theory of EPR hyperfine coupling tensors and NMR nuclear magnetic shielding tensors of open-shell molecules in the limit of vanishing spin−orbit coupling... 
DENSITY | AROMATICITY | SPECTROSCOPY | ELECTRON-PARAMAGNETIC-RESONANCE | RING CURRENTS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | MAGNETIC-RESONANCE | CHEMISTRY | CHEMISTRY, PHYSICAL | HARTREE-FOCK | PROTON CHEMICAL-SHIFTS | G-TENSORS
Journal Article
Chemical Science, ISSN 2041-6520, 03/2013, Volume 4, Issue 4, pp. 1719 - 1730
The use of an amino-pyridyl substituted beta-diketone, N-(2-pyridyl)-ketoacetamide (paaH), has allowed for the isolation of two new families of isostructural... 
RELAXATION | DESIGN | SERIES | CHEMISTRY, MULTIDISCIPLINARY | Magnetization | Lanthanides | Direct current | Barriers | Electronics | Dysprosium | Thermal relaxation | Erbium
Journal Article