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chemistry, multidisciplinary (11) 11
chemistry, physical (8) 8
density functional calculations (8) 8
mobius aromaticity (8) 8
physics, atomic, molecular & chemical (8) 8
aromaticity (7) 7
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Chemistry – A European Journal, ISSN 0947-6539, 06/2019, Volume 25, Issue 31, pp. 7457 - 7462
In sigma complexes, intermediates in nucleophilic and electrophilic aromatic substitution and other reactions, delocalization in the aromatic ring is formally... 
orbital topology | sigma complexes | reactive intermediates | hybridisation | aromaticity | Orbitals | Hybrids | Aromaticity | Aromatic compounds | Computer applications | Organometallic compounds | Intermediates | Covalent bonds
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 07/2018, Volume 24, Issue 40, pp. 10059 - 10063
Magnetic aromaticity and antiaromaticity of closed shell metalloaromatics with 4d transition metals (Nb, Tc, Rh) is strictly correlated with the orbital... 
orbital topology | magnetic properties | Möbius aromaticity | aromaticity | metallacycles | Mobius aromaticity | DELOCALIZATION | ORBITALS | TRANSITION-STATE | SHIFTS | CHEMISTRY, MULTIDISCIPLINARY | Molecular orbitals | Transition metals | Topology | Aromaticity | Organometallic compounds
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 08/2017, Volume 23, Issue 43, pp. 10264 - 10269
Journal Article
Physical Chemistry Chemical Physics : PCCP, ISSN 1463-9076, 01/2018, Volume 20, Issue 44, pp. 27740 - 27744
Alkali metals form deep blue solutions of solvated electrons in liquid ammonia. To explain the diamagnetism of more concentrated solutions, DFT and ab initio... 
Coupling (molecular) | Ammonia | Liquid ammonia | Alkali metals | Hydrogen evolution | Electron spin | Electrons | Diamagnetism
Journal Article
ISSN 1463-9076, 5/2017, Volume 19, Issue 21, pp. 1466 - 1472
Polycyclic fully conjugated hydrocarbons in which aromatics are fused to aromatics - or aromatics to antiaromatics - are important as potential organic... 
Journal Article
ISSN 1463-9076, 2/2017, Volume 19, Issue 6, pp. 4688 - 4694
Due to the absence of open subshells (unlike transition metal compounds), stable high spin organic molecules are rare and are mostly limited to states of low... 
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 07/2010, Volume 16, Issue 26, pp. 7843 - 7851
Journal Article
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
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 2018, Volume 20, Issue 44, pp. 27740 - 27744
Alkali metals form deep blue solutions of solvated electrons in liquid ammonia. To explain the diamagnetism of more concentrated solutions, DFT and ab initio... 
DYNAMICS | CHEMISTRY, PHYSICAL | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL
Journal Article
Physical chemistry chemical physics : PCCP, ISSN 1463-9076, 02/2017, Volume 19, Issue 6, pp. 4688 - 4694
Due to the absence of open subshells (unlike transition metal compounds), stable high spin organic molecules are rare and are mostly limited to states of low... 
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 6, pp. 4688 - 4694
Due to the absence of open subshells (unlike transition metal compounds), stable high spin organic molecules are rare and are mostly limited to states of low... 
ANTIAROMATICITY | LOWEST | GROUND-STATE | RESONANCE | SPINTRONICS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | PHOTOCHEMISTRY | CYCLOPENTADIENYL CATION | REVERSAL | SINGLET | Separation | Aromaticity | Computation | Electronics | Ground state | Cations | Electron spin | Isomers
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 05/2017, Volume 19, Issue 21, pp. 14066 - 14072
Polycyclic fully conjugated hydrocarbons in which aromatics are fused to aromatics - or aromatics to antiaromatics - are important as potential organic... 
Energy use | Computation | Stabilization | Physical chemistry | Hydrocarbons | Criteria | Equalization | Magnetic shielding
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2017, Volume 19, Issue 21, pp. 14066 - 14072
Polycyclic fully conjugated hydrocarbons in which aromatics are fused to aromatics - or aromatics to antiaromatics - are important as potential organic... 
MOBIUS AROMATICITY | RING CURRENTS | STABILIZATION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | SYSTEMS | METAL | C-60 | SIGMA-ANTIAROMATICITY | INDEPENDENT CHEMICAL-SHIFTS | NICS
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 01/2009, Volume 48, Issue 3, pp. 590 - 594
Journal Article
Chemistry – A European Journal, ISSN 0947-6539, 10/2009, Volume 15, Issue 39, pp. 10255 - 10262
Journal Article