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ChemPhysChem, ISSN 1439-4235, 04/2016, Volume 17, Issue 7, pp. 963 - 966
Experimentalists are challenged to find the organometallic thermal electrocyclizations that are computationally predicted to proceed with opposite... 
organometallic compounds | stereoselectivity | electrocyclic reactions | Möbius aromaticity | orbital symmetry | Mobius aromaticity | ANNULENES | TRANSITION-METAL | ISOMERIZATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | STATE | METALLACYCLES | Butadiene
Journal Article
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2017, Volume 146, Issue 10, p. 104104
Both top-down and bottom-up localization schemes are proposed for constructing localized molecular orbitals (LMOs) of open-shell systems, via least change from... 
CONSISTENT-FIELD METHOD | WANNIER FUNCTIONS | HARTREE-FOCK ORBITALS | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | PROGRAM PACKAGE | CHEMISTRY, PHYSICAL | BASIS-SETS | ELONGATION METHOD | ELECTRONIC-STRUCTURE CALCULATIONS | QUANTUM-MECHANICS | EFFICIENT METHOD | Fragments | Occupation | Molecular orbitals | Localization | Fragmentation
Journal Article
Chemical Physics Letters, ISSN 0009-2614, 03/2017, Volume 672, pp. 13 - 20
Specific interactions between the residues of different monomers (D and G) in Aβ hexamer: hydrogen-bonding network (green dashed lines) between Lys28 (D) and... 
Molecular simulation | Molecular mechanics | Aggregation | Amyloid beta | Protein-protein interaction | Fragment molecular orbital | Alzheimer's disease
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 10/2018, Volume 24, Issue 60, pp. 16113 - 16125
5,12‐Diamino‐substituted tetracenes with various N‐substituents have been prepared, and their molecular structural changes upon oxidation have been evaluated... 
oxidation | acenes | conformation analysis | substituent effects | pi interactions | Substitutes | Oxidation process | Electron states | Orbitals | Deformation | Oxidation | Butterflies | Amino groups
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 12/2008, Volume 29, Issue 16, pp. 2667 - 2676
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 04/2018, Volume 118, Issue 8, pp. e25535 - n/a
Journal Article
Yakugaku Zasshi, ISSN 0031-6903, 01/2016, Volume 136, Issue 1, pp. 121 - 130
Journal Article
Photosynthesis Research, ISSN 0166-8595, 5/2014, Volume 120, Issue 1, pp. 113 - 123
Molecular interactions of the three plastoquinone electron acceptors, QA, QB, and QC, in photosystem II (PSII) were studied by fragment molecular orbital (FMO)... 
Life Sciences | Biochemistry, general | Plastoquinone | Quantum chemical calculation | Binding energy | Electron transfer | Plant Physiology | Fragment MO | Plant Sciences | Interaction energy | Plant Genetics & Genomics
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 05/2018, Volume 20, Issue 20, pp. 13792 - 13809
An optimal set of fragment orbitals is proposed that offers a simple and general way to describe complex bonding situations. The idea is based on the unique... 
Journal Article