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ISSN 1463-9076, 7/2018, Volume 2, Issue 28, pp. 18938 - 18948
Previous density functional theory (DFT) studies have shown that the release of the produced carbon dioxide (CO 2 ) from an active-site cluster is a... 
Journal Article
Angewandte Chemie - International Edition, ISSN 1433-7851, 03/2014, Volume 53, Issue 13, pp. 3342 - 3346
Journal Article
Journal of Physical Chemistry B, ISSN 1520-6106, 09/2011, Volume 115, Issue 38, p. 11278
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 07/2018, Volume 20, Issue 28, pp. 18938 - 18948
Journal Article
Nature Communications, ISSN 2041-1723, 06/2016, Volume 7, Issue 1, p. 11871
Boranes have long been known as the archetypal Lewis acids owing to an empty p-orbital on the boron centre. Meanwhile, Lewis basic tricoordinate boranes have... 
HYDROGEN | N-HETEROCYCLIC CARBENE | DATIVE BONDS | ACTIVATION | HARTREE-FOCK MODEL | MULTIDISCIPLINARY SCIENCES | REACTIVITY | CHEMISTRY | MAIN-GROUP COMPOUNDS | BASIS-SET | INTERMOLECULAR INTERACTIONS
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 05/2015, Volume 54, Issue 22, pp. 6531 - 6535
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 11/2018, Volume 57, Issue 48, pp. 15691 - 15695
Metal‐free activation of homoatomic E−E σ bonds (E=P, B) in white phosphorus (P4) and bis(catecholato)diboron (B2cat2) with a 1,2‐diboraallene 1 is reported.... 
catenation | white phosphorus | diboration | σ-bond activation | diborene | Catenation | Phosphorus | Diborane | Activation | Cages | Covalent bonds
Journal Article
Chemistry Letters, ISSN 0366-7022, 10/2011, Volume 40, Issue 10, p. 1179
  The effect of the protein environment on the short-lived compound I state of cytochrome P450cam was analyzed in detail by decomposing the ONIOM(B3LYP:AMBER)... 
Journal Article
Nature Communications, ISSN 2041-1723, 12/2019, Volume 10, Issue 1, pp. 479 - 8
Confinement of polymers in nano-spaces can induce unique molecular dynamics and properties. Here we show molecular weight fractionation by the confinement of... 
ALKANE | RING | MULTIDISCIPLINARY SCIENCES | DYNAMICS | SILICA | HOST-GUEST COMPLEXATION | FRAMEWORKS | Molecular motion | Fractionation | Confinement | Crystals | Molecular dynamics | Channels | Molecular weight | Molecular chains | Chain dynamics | Aromatic compounds | Ethylene oxide | Polymers | Polyethylene oxide
Journal Article
Chemistry Letters, ISSN 0366-7022, 10/2011, Volume 40, Issue 10, pp. 1179 - 1181
The effect of the protein environment on the short-lived compound I state of cytochrome P450cam was analyzed in detail by decomposing the ONIOM(B3LYP:AMBER)... 
CATALYSIS | MECHANISM | CAMPHOR | ENZYMES | P450(CAM) | EPR | HYDROXYLATION | CHEMISTRY | QM/MM CALCULATIONS | MOSSBAUER | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 02/2017, Volume 56, Issue 7, pp. 1840 - 1844
A simple protocol for hydrodebromination and ‐deiodination of halo(hetero)arenes was enabled by sodium hydride (NaH) in the presence of lithium iodide (LiI).... 
sodium hydride | hydrodehalogenation | reduction | haloarenes | DFT calculations | SUBSTITUTION | MECHANISM | DEHALOGENATION | IONS | ELECTRON-DONORS | CHEMISTRY, MULTIDISCIPLINARY | UNACTIVATED ALKYL | ARYL HALIDES | CHLORIDES | ALKENYL | Chemical tests and reagents | Substitution reactions | Lithium compounds | Lithium | Iodides | Sodium | Aromatic compounds
Journal Article
Wiley Interdisciplinary Reviews: Computational Molecular Science, ISSN 1759-0876, 03/2012, Volume 2, Issue 2, pp. 327 - 350
The ONIOM (our Own N‐layer Integrated molecular Orbital molecular Mechanics) method is one of the most popular, successful, and easily‐to‐implement hybrid... 
CO-C BOND | POTENTIAL-ENERGY SURFACE | QM/MM METHODS | MATHEMATICAL & COMPUTATIONAL BIOLOGY | GEOMETRY OPTIMIZATION | CHEMISTRY, MULTIDISCIPLINARY | MOLECULAR-MECHANICAL CALCULATIONS | FERROUS SOYBEAN LIPOXYGENASE-1 | TO-RED PHOTOCONVERSION | FLUORESCENT PROTEIN DRONPA | SENSORY RHODOPSIN-II | REDISTRIBUTED-CHARGE
Journal Article
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, ISSN 1433-7851, 01/2015, Volume 54, Issue 1, pp. 190 - 194
Journal Article