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Tetrahedron Letters, ISSN 0040-4039, 07/2016, Volume 57, Issue 30, pp. 3371 - 3375
[Display omitted] •CO bond breaking is exploited for the formal synthesis of natural products.•Selective hydrogenolysis of Weinreb amide diols to access... 
Formal synthesis | Phenylpropanoids | Regioselectivity | Sharpless dihydroxylation | C[sbnd]O bond breaking | CO bond breaking | OXIDATION | PAECILOMYCES SP FO-3684 | HYDROGENOLYSIS | ALKYLATION | RESOLUTION | COMPLEXES | CHEMISTRY, ORGANIC | ALDEHYDES | CATALYST | KETONES | C-O bond breaking | CHEMISTRY
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 05/2018, Volume 1131, pp. 40 - 50
Journal Article
Nature Communications, ISSN 2041-1723, 2012, Volume 3, Issue 1, p. 645
Large-area graphene films are best synthesized via chemical vapour and/or solid deposition methods at elevated temperatures (similar to 1,000 degrees C) on... 
LARGE-AREA | PHASE | CARBON | MULTIDISCIPLINARY SCIENCES | GROWTH | TOTAL-ENERGY CALCULATIONS | DIFFUSION | BOND-BREAKING SELECTIVITY | SEGREGATION | NI SURFACES | MOLECULES
Journal Article
Angewandte Chemie - International Edition, ISSN 1433-7851, 01/2019, Volume 58, Issue 3, pp. 854 - 858
We demonstrate that the devised incorporation of an alkylamine group into the second coordination sphere of an Fe complex allows to switch its reactivity with... 
N ligands | oxo species | proton coupled electron transfer (PCET) | iron complexes | O−O bond breaking
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 07/2019, Volume 123, Issue 27, pp. 5815 - 5825
Experimentalists working with diradicals are often facing the question of what kind of species among singlet or triplet diradicals or closed-shell molecules... 
P-QUINODIMETHANE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | ATOMS | MODEL | ENERGIES | BOND-BREAKING
Journal Article
Journal of Physical Chemistry A, ISSN 1089-5639, 2019, Volume 123, Issue 2, pp. 482 - 491
The electronic structure of four prototypical Cvetanovic diradicals, species derived by addition of O(P-3) to unsaturated compounds, is investigated by... 
KINETICS | POTENTIAL-ENERGY SURFACES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY | CHEMISTRY, PHYSICAL | STATE | OXYGEN-ATOMS | BOND-BREAKING
Journal Article
Journal of Electroanalytical Chemistry, ISSN 1572-6657, 03/2016, Volume 765, pp. 73 - 78
In this work we investigate the electrooxidation of acetaldehyde in acidic media on platinum–ruthenium–rhodium electrodeposits of several compositions.... 
C–C bond breaking | Platinum–ruthenium–rhodium | Acidic media | Acetaldehyde electrooxidation pathways | In situ FTIR | Platinum-ruthenium-rhodium | C-C bond breaking | Electrochemistry | Electrochemical reactions | Oxidation-reduction reaction | Ruthenium | Rhodium | Acetaldehyde
Journal Article
JOURNAL OF PHYSICAL CHEMISTRY A, ISSN 1089-5639, 11/2019, Volume 123, Issue 45, pp. 9828 - 9839
Polycyclic hydrocarbons are often used to understand the electronic structure of nanographene systems. Among them, indeno[1,2b]fluorene and... 
EXCITATION-ENERGIES | ELECTRONS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | MODEL | CLOSED-SHELL | BOND-BREAKING
Journal Article
Yuanzineng Kexue Jishu/Atomic Energy Science and Technology, ISSN 1000-6931, 02/2018, Volume 52, Issue 2, pp. 240 - 246
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2012, Volume 136, Issue 20, pp. 204103 - 204103-17
We report an implementation of the spin-flip (SF) variant of time-dependent density functional theory (TD-DFT) within the Tamm-Dancoff approximation and... 
VIBRATIONAL FREQUENCIES | LINEAR-RESPONSE | EXCITATION-ENERGIES | CONFIGURATION-INTERACTION | (B)OVER-TILDEA ELECTRONIC STATES | COUPLED-CLUSTER METHOD | SIZE-CONSISTENT | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | GRADIENT APPROXIMATION | BOND-BREAKING | EXCITED-STATES
Journal Article
FARADAY DISCUSSIONS, ISSN 1359-6640, 07/2019, Volume 217, pp. 514 - 532
Despite their small size, C-2 species pose big challenges to electronic structure methods, owing to extensive electronic degeneracies and multi-configurational... 
QUANTUM-CHEMISTRY | EXCITATION-ENERGIES | CONFIGURATION-INTERACTION | SPECTROSCOPY | COUPLED-CLUSTER METHOD | CHEMISTRY, PHYSICAL | OPEN-SHELL | BOND-BREAKING | ELECTRONIC STATES | EXCITED-STATES
Journal Article
International Journal of Quantum Chemistry, ISSN 0020-7608, 04/2018, Volume 118, Issue 7, pp. e25511 - n/a
Theoretical studies have been carried out on the halogen bonding interaction between para substituted chlorobenzene (YC6H4Cl, Y = H, NH2, CH3, F, CN, NO2) and... 
electrostatic potential | substituted chlorobenzenes | bond breaking enthalpy | tuning of halogen bond | halogen bonding
Journal Article
The Journal of Physical Chemistry Letters, ISSN 1948-7185, 11/2013, Volume 4, Issue 22, pp. 3845 - 3852
Journal Article
Journal of Molecular Catalysis. A, Chemical, ISSN 1381-1169, 01/2017, Volume 426, pp. 474 - 489
[Display omitted] •Comparison of 5 scorpionate ligands bound to Pt(IV).•Synthesis of new heteroscorpionate ligand.•CCl bond breaking of chlorinated... 
Scorpionate ligand | C[sbnd]Cl bond breaking | Pt dimer | COORDINATION CHEMISTRY | SIGMA-ARYL COMPLEXES | REACTIVITY | CHEMISTRY, PHYSICAL | LIGAND SYSTEMS | CARBON-HYDROGEN BONDS | OXIDATIVE ADDITION | RHODIUM COMPLEXES | C-H ACTIVATION | AROMATIC-COMPOUNDS | HYDRIDE | C-Cl bond breaking
Journal Article
Physical Chemistry Chemical Physics, ISSN 1463-9076, 2009, Volume 11, Issue 42, pp. 9779 - 9790
A new formulation of the spin-flip (SF) method is presented. The electronic wave function is specified by the definition of an active space and through... 
ELECTRONIC-STRUCTURES | WAVE-FUNCTIONS | SELF-CONSISTENT-FIELD | EXCITATION-ENERGIES | MAGNETIC INTERACTION | COUPLED-CLUSTER METHOD | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | OPEN-SHELL | MULTIREFERENCE METHODS | BOND-BREAKING | EXCITED-STATES
Journal Article