Ni Nanoparticles on CeO2(111): Energetics, Electron Transfer, and Structure by Ni Adsorption Calorimetry, Spectroscopies, and Density Functional Theory

Molecular density functional theory, an efficient computational tool, provides new insights into the study of electron transfer reactions in bulk and interfacial water.

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Oxidation-State Constrained Density Functional Theory for the Study of Electron-Transfer Reactions

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00281 ◽

2019 ◽

Vol 15 (9) ◽

pp. 4781-4789

Author(s):

Calvin Ku ◽

Patrick H.-L. Sit

Keyword(s):

Density Functional Theory ◽

Electron Transfer ◽

Oxidation State ◽

Density Functional ◽

Transfer Reactions ◽

Functional Theory ◽

Electron Transfer Reactions

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Investigation of the position of the radical in z3-ions resulting from electron transfer dissociation using infrared ion spectroscopy

Faraday Discussions ◽

10.1039/c8fd00202a ◽

2019 ◽

Vol 217 ◽

pp. 434-452 ◽

Cited By ~ 3

Author(s):

Lisanne J. M. Kempkes ◽

Jonathan Martens ◽

Giel Berden ◽

Kas J. Houthuijs ◽

Jos Oomens

Keyword(s):

Mass Spectrometry ◽

Density Functional Theory ◽

Electron Transfer ◽

Density Functional ◽

Electron Transfer Dissociation ◽

Open Shell ◽

Molecular Structures ◽

Functional Theory ◽

Ion Spectroscopy ◽

Molecular Dynamics Calculations

The molecular structures of six open-shell z3-ions resulting from electron transfer dissociation mass spectrometry (ETD MS) were investigated using infrared ion spectroscopy in combination with density functional theory and molecular mechanics/molecular dynamics calculations.

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Electron transfer in extended systems: characterization by periodic density functional theory including the electronic coupling

Physical Chemistry Chemical Physics ◽

10.1039/c9cp05133c ◽

2020 ◽

Vol 22 (19) ◽

pp. 10609-10623 ◽

Cited By ~ 3

Author(s):

Pavan Kumar Behara ◽

Michel Dupuis

Keyword(s):

Density Functional Theory ◽

Electron Transfer ◽

Density Functional ◽

Transition Element ◽

Electronic Coupling ◽

Functional Theory ◽

Extended Systems ◽

Periodic Dft

CP2K implementation describing electron transfer in extended systems treated by periodic-DFT, including the calculation of electronic coupling transition element VAB.

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Excited state proton-coupled electron transfer in 8-oxoG–C and 8-oxoG–A base pairs: a time dependent density functional theory (TD-DFT) study

Photochemical & Photobiological Sciences ◽

10.1039/c3pp25430e ◽

2013 ◽

Vol 12 (8) ◽

pp. 1328 ◽

Cited By ~ 12

Author(s):

Anil Kumar ◽

Michael D. Sevilla

Keyword(s):

Density Functional Theory ◽

Electron Transfer ◽

Excited State ◽

Density Functional ◽

Time Dependent ◽

Base Pairs ◽

Functional Theory ◽

Proton Coupled Electron Transfer ◽

Td Dft ◽

Dependent Density

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Metal carbonyl complexes of potentially ambidentate 2,1,3-benzothiadiazole and 2,1,3-benzoselenadiazole acceptors

Zeitschrift für Naturforschung B ◽

10.1515/znb-2017-0100 ◽

2017 ◽

Vol 72 (11) ◽

pp. 839-846

Author(s):

Sebastian Plebst ◽

Martina Bubrin ◽

David Schweinfurth ◽

Stanislav Záliš ◽

Wolfgang Kaim

Keyword(s):

Crystal Structure ◽

Density Functional Theory ◽

Electron Transfer ◽

Density Functional ◽

Metal Carbonyl ◽

Density Functional Theory Calculations ◽

Carbonyl Complexes ◽

Functional Theory ◽

Metal Carbonyl Complexes ◽

Reduced Forms

AbstractThe compounds [W(CO)5(btd)], [W(CO)5(bsd] and [Re(CO)3(bpy)(bsd)](BF4), btd=2,1,3-benzothiadiazole and bsd=2,1,3-benzoselenadiazole were isolated and characterized experimentally (crystal structure, spectroscopy, spectroelectrochemistry) and by density functional theory calculations. The results confirm single N-coordination in all cases, binding to Se was calculated to be less favorable. Studies of one-electron reduced forms indicate that the N-coordination is maintained during electron transfer.

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