Ultrafast Charge Transfer Studied by Femtosecond IR-Spectroscopy and ab Initio Calculations

2000 ◽  
Vol 47 (4A) ◽  
pp. 721-728 ◽  
Author(s):  
Andreas Kummrow ◽  
Jens Dreyer ◽  
Christian Chudoba ◽  
Jens Stenger ◽  
Erik Theodorus ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ir Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Ultrafast Charge Transfer

Tuning ultrafast electron injection dynamics at organic-graphene/metal interfaces

Nanoscale ◽  
2018 ◽  
Vol 10 (17) ◽  
pp. 8014-8022 ◽  
Author(s):  
Abhilash Ravikumar ◽  
Gregor Kladnik ◽  
Moritz Müller ◽  
Albano Cossaro ◽  
Gregor Bavdek ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio ◽  
Electron Injection ◽  
Bilayer Graphene ◽  
X Ray ◽  
Metal Interfaces ◽  
Charge Transfer Dynamics ◽  
Ultrafast Charge Transfer

We assess ultrafast charge transfer dynamics between molecules and epitaxial or bilayer graphene/Ni(111) interfaces by ab initio theory and X-ray spectroscopy.

Monitoring the intramolecular charge transfer process in the Z907 solar cell sensitizer: a transient Vis and IR spectroscopy and ab initio investigation

2015 ◽  
Vol 17 (33) ◽  
pp. 21594-21604 ◽  
Author(s):  
Nicolò Azzaroli ◽  
Maria Grazia Lobello ◽  
Andrea Lapini ◽  
Alessandro Iagatti ◽  
Laura Bussotti ◽  
...  
Keyword(s):  
Excited State ◽  
Charge Transfer ◽  
Solar Cell ◽  
Ir Spectroscopy ◽  
Ab Initio ◽  
Transfer Process ◽  
Intramolecular Charge Transfer ◽  
Charge Transfer Process ◽  
Tddft Calculations ◽  
Semiconductor Substrates

The excited state dynamics of Z907 in solution and on semiconductor substrates has been studied with ultrafast UV/Vis and IR spectroscopy and DFT/TDDFT calculations.

Insight into the halogen-bond nature of noble gas-chlorine systems by molecular beam scattering experiments, ab initio calculations and charge displacement analysis

2019 ◽  
Vol 21 (14) ◽  
pp. 7330-7340 ◽  
Author(s):  
Francesca Nunzi ◽  
Diego Cesario ◽  
Leonardo Belpassi ◽  
Francesco Tarantelli ◽  
Luiz F. Roncaratti ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Beam ◽  
Halogen Bond ◽  
Noble Gas ◽  
Molecular Beam Scattering ◽  
Beam Scattering ◽  
Charge Displacement ◽  
Insight Into

A weak halogen bond, together with charge transfer from a noble gas to Cl2, characterizes the intermolecular interaction between a noble gas atom and Cl2 in a collinear configuration.

IR spectroscopy of crystalline polymers from ab initio calculations: Nylon 6,6

2013 ◽  
Vol 66 ◽  
pp. 83-92 ◽  
Author(s):  
Daria Galimberti ◽  
Claudio Quarti ◽  
Alberto Milani ◽  
Luigi Brambilla ◽  
Bartolomeo Civalleri ◽  
...  
Keyword(s):  
Ir Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Crystalline Polymers ◽  
Nylon 6,6

An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters

2016 ◽  
Vol 18 (5) ◽  
pp. 3545-3557 ◽  
Author(s):  
Léo Dontot ◽  
Nicolas Suaud ◽  
Mathias Rapacioli ◽  
Fernand Spiegelman
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Configuration Interaction ◽  
Density Functional ◽  
Tight Binding ◽  
Molecular Clusters ◽  
Molecular Cluster ◽  
Model Studies

We present an extension of the constrained density functional tight binding scheme combined with configuration interaction (DFTB-CI) to efficiently compute excited states of molecular cluster cations.

Intermolecular Potential Function Including Anisotropie Terms for Ammonia/Cu2+ Based on ab-initio Calculations

1990 ◽  
Vol 45 (11-12) ◽  
pp. 1303-1308
Author(s):  
R. T. Kroemer ◽  
Y. Michopoulos ◽  
B. M. Rode
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Potential Function ◽  
Pair Potential ◽  
Basis Set ◽  
Intermolecular Potential ◽  
Transfer Effects

AbstractAn intermolecular pair potential function for Cu2+-NH3 has been derived based on ab-initio calculations with a ECP-DZV basis set. For copper the original ECP-DZV basis set was modified in order to avoid unwanted charge-transfer effects. The final potential function including anisotropic terms was constructed from a total of 679 configurations.

In Situ IR Spectroscopy and Ab Initio Calculations To Study Polymer Swelling by Supercritical CO2

2009 ◽  
Vol 113 (4) ◽  
pp. 897-905 ◽  
Author(s):  
Pauline Vitoux ◽  
Thierry Tassaing ◽  
Francois Cansell ◽  
Samuel Marre ◽  
Cyril Aymonier
Keyword(s):  
Ir Spectroscopy ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Supercritical Co2 ◽  
Polymer Swelling ◽  
In Situ Ir ◽  
In Situ Ir Spectroscopy

H2O–CH4and H2S–CH4complexes: a direct comparison through molecular beam experiments and ab initio calculations

2015 ◽  
Vol 17 (45) ◽  
pp. 30613-30623 ◽  
Author(s):  
David Cappelletti ◽  
Alessio Bartocci ◽  
Federica Frati ◽  
Luiz F. Roncaratti ◽  
Leonardo Belpassi ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Density ◽  
Molecular Beam ◽  
Electron Density Redistribution ◽  
Transfer Effects

Electron density redistribution upon the formation of the water–methane complex arises from polarisation and charge transfer effects.

scholarly journals Theoretical investigations of ZnO/CdO material – A DFT approach

2018 ◽  
Vol 6 (1) ◽  
pp. 79
Author(s):  
Rackesh Jawaher ◽  
Indirajith R ◽  
Krishnan S ◽  
Bharanidharan Bharani ◽  
Robert R ◽  
...  
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Dihedral Angles ◽  
Atomic Charges ◽  
First Order ◽  
Nlo Property ◽  
Theoretical Investigations ◽  
Title Molecule ◽  
Homo Lumo

The theoretical investigations of ZnO/CdO material were carried out by using ab initio calculations. The bond parameters such as bond lengths, bond angles and dihedral angles were calculated at DFT/B3LYP/LANL2DZ level of theory. The NLO property of the title molecule was calculated using a first order hyperpolarizability calculation. NBO study reveals that the hyperconjucative interactions between the material. Homo-Lumo analysis the charge transfer occurs within the molecule. MEP surface predicts the reactive sites of the present molecule. In addition of Mulliken atomic charges and thermodynamic parameters were also plotted and calculated.

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