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2011, Oxford graduate texts, ISBN 0199575398, xiv, 306
This is a textbook on the theory and calculation of molecular electromagnetic and spectroscopic properties designed for a one-semester course with lectures and... 
Molecules | Electromagnetism | Physics
Book
Chemistry – A European Journal, ISSN 0947-6539, 04/2018, Volume 24, Issue 20, pp. 5124 - 5133
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 01/2020, Volume 41, Issue 1, pp. 43 - 55
The second‐order noniterative doubles‐corrected random phase approximation (RPA) method has been extended to triplet excitation energies and the... 
RPA(D) | HRPA(D) | triplet | singlet | excited states | Full Paper | Full Papers
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 05/2018, Volume 148, Issue 17, p. 174307
All mean excitation energies for second and third row atoms and their ions are calculated in the random-phase approximation using large basis sets. To a very... 
HYDROGEN | NEON | BORON | CORRELATED MOLECULAR CALCULATIONS | CHARGED-PARTICLES | DEPOSITION | OSCILLATOR-STRENGTH DISTRIBUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | GAUSSIAN-BASIS SETS | TRANSITION MOMENTS
Journal Article
Molecular Physics, ISSN 0026-8976, 06/2019, Volume 117, Issue 9-12, pp. 1469 - 1480
Through-space spin-spin coupling constants (SSCCs) involving fluorine are computed applying Density Functional Theory and compared with experimental data to... 
through-space coupling constants | NMR | DFT | Couplings | Density functional theory | Constants | Fluorine | Spin-spin coupling
Journal Article
Organic and Biomolecular Chemistry, ISSN 1477-0520, 01/2015, Volume 13, Issue 2, pp. 369 - 373
In this contribution we show that the newly discovered 6 + 6 biotin-formaldehyde macrocycle Biotin[6]uril binds a variety of anionic guest molecules in water.... 
CHEMISTRY | CHEMISTRY, ORGANIC | RECEPTORS | MOLECULES
Journal Article
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, ISSN 0953-4075, 05/2019, Volume 52, Issue 9, p. 95004
We present hitherto unknown mean excitation energies of singly charges atomic anions with Z <= 18. Most of them are calculated using the random-phase... 
VELOCITY | STATES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | atomic anions | DECREASE | IONS | STRENGTH | mean excitation energy | plasma physics | MOLECULES | ETHYLENE | excited states | electronic structure | OPTICS | stopping power | MOVING ELECTRIFIED PARTICLES | SUM-RULES | MOMENTS
Journal Article
ChemPhysChem, ISSN 1439-4235, 10/2016, Volume 17, Issue 19, pp. 3086 - 3095
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 04/2018, Volume 24, Issue 20, p. n/a
Choosing the appropriate relativistic method for DFT calculations on compounds containing heavy elements: The ZORA and the 4‐component DKS methods were used... 
density functional calculations | magnetic properties | EPR spectroscopy | electronic structure | hyperfine coupling constants | Relativism | Heavy elements | Coupling | Mathematical analysis | Relativistic effects | Information systems
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 12/2018, Volume 39, Issue 32, pp. 2647 - 2666
Journal Article
CRYSTENGCOMM, ISSN 1466-8033, 07/2019, Volume 21, Issue 27, pp. 4020 - 4024
The dehydration process of the widely studied drug theophylline is unravelled by combining molecular dynamics simulations with powder X-ray diffraction and... 
CRYSTAL-STRUCTURE | STATE | ANHYDROUS THEOPHYLLINE | CRYSTALLOGRAPHY | POLYMORPHISM | NUCLEATION | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
ChemPhysChem, ISSN 1439-4235, 01/2019, Volume 20, Issue 1, pp. 78 - 91
Prediction of chemical shifts in organic cations is known to be a challenge. In this article we meet this challenge for α-protonated alkylpyrroles, a class of... 
density functional calculations | ab initio calculations | NMR spectroscopy | solvation | protonated alkylpyrroles
Journal Article
ChemPhysChem, ISSN 1439-4235, 01/2019, Volume 20, Issue 1, pp. 78 - 91
Prediction of chemical shifts in organic cations is known to be a challenge. In this article we meet this challenge for α‐protonated alkylpyrroles, a class of... 
ab initio calculations | density functional calculations | NMR spectroscopy | solvation | protonated alkylpyrroles
Journal Article
JOURNAL OF ORGANIC CHEMISTRY, ISSN 0022-3263, 03/2019, Volume 84, Issue 5, pp. 2577 - 2584
Binding of anions using macrocyclic structures with a nonpolar interior using the CHanion interaction as the recognition motif has gained popularity in the... 
OXIDATION | TRANSPORT | RECOGNITION | ENTROPY-ENTHALPY COMPENSATION | AFFINITY | BAMBUSURIL | BIOTIN | HEMICUCURBITURILS | CHEMISTRY | CHEMISTRY, ORGANIC | WATER
Journal Article
Molecular Physics, ISSN 0026-8976, 09/2018, Volume 116, Issue 18, pp. 2396 - 2405
A theoretical study of FCCF:(H2O)n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Three kinds of interactions... 
weak interaction | tetrel bond | Spin–spin coupling constants | difluoroacetylene | hydrogen bond | Coupling (molecular) | Water chemistry | Molecular structure | Hydrogen bonds | Computation | Dependence | Molecular chains | Spin-spin coupling
Journal Article
Molecular Physics, ISSN 0026-8976, 09/2018, Volume 116, Issue 18, pp. 2396 - 2405
A theoretical study of FCCF:(H 2 O) n complexes, with n = 1 and 2, has been carried out by means of ab initio computational methods. Three kinds of... 
weak interaction | Spin-spin coupling constants | tetrel bond | difluoroacetylene | hydrogen bond
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 04/2008, Volume 128, Issue 13, pp. 134110 - 134110-25
Journal Article