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Journal of Computational Chemistry, ISSN 0192-8651, 03/2015, Volume 36, Issue 8, pp. 564 - 572
In this work, the tuneability of the π acceptor or donor properties of a set of N‐heterocyclic carbenes (NHCs) with a wide spectrum of electronic... 
energy decomposition analysis | donor | acceptor interactions | density functional theory | natural orbitals for chemical valence | Acceptor interactions | Density functional theory | Donor | Energy decomposition analysis | Natural orbitals for chemical valence | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 11/2019, Volume 25, Issue 63, pp. 14441 - 14446
Journal Article
Dalton Transactions, ISSN 1477-9226, 03/2011, Volume 40, Issue 12, pp. 2696 - 2698
Large models of α- and β-carbonic anhydrases were compared using DFT calculations. They indicate similar acidity of the coordinated water molecule and zinc... 
Protein Structure, Tertiary | Thermodynamics | Water - chemistry | Cysteine - chemistry | Carbonic Anhydrases - chemistry | Histidine - chemistry | Zinc - chemistry | Binding Sites | or physical chemistry | Chemical Sciences | Coordination chemistry | Theoretical and
Journal Article
Inorganic chemistry, ISSN 0020-1669, 05/2019, Volume 58, Issue 11, pp. 7169 - 7179
The role of Hartree-Fock exchange in describing the structural changes occurring upon reduction of bipyridine-based ligands and their complexes is investigated... 
or physical chemistry | Inorganic chemistry | Chemical Sciences | Coordination chemistry | Theoretical and
Journal Article
Chemistry (Weinheim an der Bergstrasse, Germany), ISSN 0947-6539, 04/2019
A one-pot methodology to synthesize metastable bicyclic 2,5-dihydrooxepines from cyclic 1,3-diketones and 1,4-dibromo-2-butenes is reported, through the... 
or physical chemistry | Organic chemistry | Chemical Sciences | Theoretical and
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 10/2018, Volume 57, Issue 44, pp. 14550 - 14554
Journal Article
European Journal of Inorganic Chemistry, ISSN 1434-1948, 03/2019, Volume 2019, Issue 11-12, pp. 1544 - 1551
The coordination chemistry of the 1,1′‐diphosphacobaltocenium salt [Co(η5‐2‐TBS‐3,4‐Me2‐PC4H)2]+ BF4– (rac‐1) and its derivatives with respect to [MCl2] (M =... 
pH control | Switchable ligands | Palladium | Self‐ assembly | Phosphametallocene | Hydroxides | Analysis | Resveratrol | Organic chemistry | Conjugates | Chloroform | Platinum | Chelation | Bonding strength | Phosphorus | Ligands
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 06/2019, Volume 25, Issue 36, pp. 8643 - 8648
A one‐pot methodology to synthesize metastable bicyclic 2,5‐dihydrooxepines from cyclic 1,3‐diketones and 1,4‐dibromo‐2‐butenes through the retro‐Claisen... 
2,5-dihydrooxepines | density functional calculations | total synthesis | sigmatropic rearrangement | herbicides | ROUTE | CHEMOSYSTEMATICS | ETHYL DIAZOPYRUVATE | BIBENZYLS | ACID | RADULANIN | CHEMISTRY, MULTIDISCIPLINARY | HETEROCYCLES | BRYOPHYTES | OLEFINS | 5-dihydrooxepines | Herbicides | Synthesis | Methods | Organic compounds | Diketones | Selectivity | Butenes | Natural products | Intermediates
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 09/2015, Volume 119, Issue 35, p. 11527
Journal Article
New Journal of Chemistry, ISSN 1144-0546, 03/2013, Volume 37, Issue 3, pp. 611 - 618
There is high prospect that derivatives of pentazole can lead to high energy density materials. However these molecules are potentially hazardous because of... 
OXYGEN | ANION | STABILITY | CYCLO-N-5(-) | GAS-PHASE | DECOMPOSITION | OZONOLYSIS | AROMATIC SUBSTITUTION | N-5(+) | CHEMISTRY, MULTIDISCIPLINARY | NITRATION | or physical chemistry | Chemical Sciences | Theoretical and
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 02/2018, Volume 122, Issue 6, pp. 1643 - 1657
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 06/2017, Volume 23, Issue 35, p. n/a
Prediction of gas phase infrared spectra can be improved by correcting DFT results by using a linear function instead of a scaling factor, as has been... 
organometallic complexes | density functional calculations | mass spectrometry | ir spectroscopy | dft benchmark | Mass spectrometry | Databases | Quantum chemistry | Infrared radiation | Ions | Mass spectroscopy | Scaling | Paper | Spectroscopic analysis | Infrared spectra | Chemical synthesis | Confidence limits | Scaling factors
Journal Article
The Journal of Organic Chemistry, ISSN 0022-3263, 01/2013, Volume 78, Issue 2, pp. 328 - 338
Journal Article