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Journal of Physical Chemistry B, ISSN 1520-6106, 06/2015, Volume 119, Issue 24, pp. 7589 - 7597
The frontiers of electron-transfer chemistry demand that we develop theoretical frameworks to describe the delivery of multiple electrons, atoms, and ions in... 
TRANSFER MECHANISMS | TRANSPORT | COUPLED ELECTRON | CHEMISTRY, PHYSICAL | SUPEREXCHANGE | MODEL | BRIDGE | NANOWIRES | ELECTRON-TRANSFER REACTIONS | Thermodynamics | Electron Transport | Quantum Theory | Algorithms | Electrons | Electron transport | Oxidation-reduction reaction | Research | Index Medicus
Journal Article
Coordination Chemistry Reviews, ISSN 0010-8545, 05/2013, Volume 257, Issue 9-10, pp. 1564 - 1575
Journal Article
Chemical Science, ISSN 2041-6520, 07/2013, Volume 4, Issue 7, pp. 2710 - 2723
This perspective article outlines a simple but general theoretical analysis for multiple proton-electron transfer reactions, based on the microscopic theory of... 
DIOXYGEN REDUCTION | COMPARING DEDONDER RELATIONS | DROPPING MERCURY-ELECTRODE | CONCERTED PROTON | OXYGEN REDUCTION | COUPLED ELECTRON | RATE-DETERMINING STEP | FUNCTIONALIZED GRAPHITIC MATERIALS | ELECTROCHEMICAL REDUCTION | HYDROGEN-PEROXIDE | CHEMISTRY, MULTIDISCIPLINARY | Electrocatalysis | Decoupling | Catalysts | Focusing | Electron transfer | Catalysis | Optimization
Journal Article
Coordination Chemistry Reviews, ISSN 0010-8545, 2010, Volume 254, Issue 21, pp. 2459 - 2471
In many of the chemical steps in photosynthesis and artificial photosynthesis, proton coupled electron transfer (PCET) plays an essential role. An important... 
Proton coupled electron transfer | Solar fuels | Photosystem II | Excited states | Electron–proton transfer | Artificial photosynthesis | Electron-proton transfer | ENERGY | COMPLEXES | WATER OXIDATION | RUTHENIUM | DONOR SIDE | AQUEOUS-SOLUTION | CHEMISTRY, INORGANIC & NUCLEAR | OXYGEN | PHOTOSYSTEM-II | SYSTEMS | Chlorophyll | Photolysis | Photosynthesis | Electron transport | Phytochemistry
Journal Article
Journal of Catalysis, ISSN 0021-9517, 08/2019, Volume 376, pp. 17 - 24
Understanding the effects of pH and potential on proton-coupled electron transfer (PCET) steps and optimizing the reaction activity are of key importance for... 
Microkinetics | Overpotential | Redox potential | Proton-coupled electron transfer | PKa
Journal Article
SCIENCE, ISSN 0036-8075, 05/2019, Volume 364, Issue 6439, pp. 471 - 471
Electron transfer reactions slow down when they become very thermodynamically favorable, a counterintuitive interplay of kinetics and thermodynamics termed the... 
DISTANCE | DESIGN | STATES | SERIES | COUPLED ELECTRON | TYROSINE OXIDATION | QUANTUM | THERMOCHEMISTRY | MULTIDISCIPLINARY SCIENCES | BASIS-SETS | HYDROGEN-BONDED PHENOLS
Journal Article
Angewandte Chemie International Edition, ISSN 1433-7851, 05/2019, Volume 58, Issue 19, pp. 6338 - 6341
The isolable complex [Os(PHMes*)H(PNP)] (Mes*=2,4,6‐ t Bu 3 C 6 H 3 ; PNP=N{CHCHP t Bu 2 } 2 ) exhibits high phosphinyl radical character. This compound offers... 
phosphanyl radical | osmium | phosphinidene | pincer | proton coupled electron transfer | PERSISTENT | PK(A) VALUES | AMMONIA | HYDROGEN-ATOM TRANSFER | REACTIVITY | IRON | CHEMISTRY, MULTIDISCIPLINARY | AMIDO COMPLEXES | IMIDO | METAL | CATION | Protons | Electron transport | Hydrogen bonds | Electron transfer | Titration calorimetry | Calorimetry | Titration | Energy of dissociation | Heat of formation | Free energy | Communications | Communication
Journal Article
ACS Catalysis, ISSN 2155-5435, 04/2017, Volume 7, Issue 4, pp. 2744 - 2752
Metal cocatalysts are widely utilized for enhancing photocatalytic conversion. In TiO2-based photocatalysts, a wide range of metals dispersed on TiO2 surfaces... 
proton-promoted electron transfer | TiO | proton-coupled electron transfer | photocatalytic hydrogen evolution | metal cocatalyst | density functional theory | MOLECULAR-DYNAMICS | CHEMISTRY, PHYSICAL | TRANSITION | H-2 PRODUCTION | CLUSTERS | ANATASE TIO2 | SURFACE | ETHYLENE HYDROGENATION | EFFICIENCY | TiO2 | TIO2 NANOPARTICLES | WATER
Journal Article
Synlett, ISSN 0936-5214, 09/2018, Volume 29, Issue 15, pp. 1957 - 1977
Journal Article
The Journal of Chemical Physics, ISSN 0021-9606, 02/2018, Volume 148, Issue 8, pp. 084110 - 084110
We perform model calculations for a stretched LiF molecule, demonstrating that nonadiabatic charge transfer effects can be accurately and seamlessly described... 
STATES | CONFIGURATION-INTERACTION | POTENTIAL-ENERGY SURFACE | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DYNAMICS | CHEMISTRY, PHYSICAL | MODEL | PROTON-TRANSFER | COUPLED-CLUSTER | SOLVATION | COLLISIONS | WATER | Physics - Chemical Physics
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2019, Volume 40, Issue 9, pp. 1005 - 1014
Journal Article