Polarization response of water and methanol investigated by a polarizable force field and density functional theory calculations: Implications for charge transfer

2005 ◽  
Vol 122 (7) ◽  
pp. 074504 ◽  
Author(s):  
Riccardo Chelli ◽  
Marco Pagliai ◽  
Piero Procacci ◽  
Gianni Cardini ◽  
Vincenzo Schettino
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Force Field ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Polarizable Force Field ◽  
Polarization Response

The Charge Transfer Problem in Density Functional Theory Calculations of Aqueously Solvated Molecules

2013 ◽  
Vol 117 (40) ◽  
pp. 12189-12201 ◽  
Author(s):  
Christine M. Isborn ◽  
Brendan D. Mar ◽  
Basile F. E. Curchod ◽  
Ivano Tavernelli ◽  
Todd J. Martínez
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Density Functional ◽  
Transfer Problem ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Solvated Molecules

scholarly journals Classical Polarizable Force Field to Study Hydrated Hectorite: Optimization on DFT Calculations and Validation against XRD Data

Minerals ◽  
2018 ◽  
Vol 8 (5) ◽  
pp. 205 ◽  
Author(s):  
Ragnhild Hånde ◽  
Vivien Ramothe ◽  
Stéphane Tesson ◽  
Baptiste Dazas ◽  
Eric Ferrage ◽  
...  
Keyword(s):  
Force Field ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
X Ray Diffraction ◽  
Electronic Density ◽  
Functional Theory ◽  
Polarizable Force Field ◽  
Xrd Patterns ◽  
The One ◽  
Dynamics Simulations

Following our previous works on dioctahedral clays, we extend the classical Polarizable Ion Model (PIM) to trioctahedral clays, by considering dry Na-, Cs-, Ca- and Sr-hectorites as well as hydrated Na-hectorite. The parameters of the force field are determined by optimizing the atomic forces and dipoles on density functional theory calculations. The simulation results are validated by comparison with experimental X-ray diffraction (XRD) data. The XRD patterns calculated from classical molecular dynamics simulations performed with the PIM force field are in very good agreement with experimental results. In the bihydrated state, the less structured electronic density profile obtained with PIM compared to the one from the state-of-the-art non-polarizable force field clayFF explains the slightly better agreement between the PIM results and experiments.

scholarly journals Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field

2017 ◽  
Vol 8 (21) ◽  
pp. 5283-5289 ◽  
Author(s):  
Greta Donati ◽  
Andrew Wildman ◽  
Stefano Caprasecca ◽  
David B. Lingerfelt ◽  
Filippo Lipparini ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Force Field ◽  
Real Time ◽  
Density Functional ◽  
Time Dependent ◽  
Functional Theory ◽  
Polarizable Force Field ◽  
Dependent Density

First-principles investigation of MoS2 monolayer adsorbed on SiO2 (0001) Surface

2017 ◽  
Vol 31 (25) ◽  
pp. 1750229 ◽  
Author(s):  
Xiangying Su ◽  
Hongling Cui ◽  
Weiwei Ju ◽  
Yongliang Yong ◽  
Xiaohong Li
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Charge Transfer ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Interlayer Spacing ◽  
Covalent Bonds ◽  
Functional Theory ◽  
Mos2 Monolayer

In this paper, the geometric and electronic structure of MoS2 monolayer (ML) adsorbed on SiO2 (0001) surface were studied by using density functional theory calculations. The calculated interfacial binding energy shows that the MoS2/SiO2 hybrid system is stable. MoS2 ML is bound to the SiO2 surface with a big interlayer spacing and no covalent bonds form at the interface. The study of the density of states and the charge transfer indicates that the interaction between MoS2 ML and the SiO2 substrate is very weak. As a result, the electronic properties of MoS2 ML are almost not affected by the SiO2 substrate. This work will be beneficial to the design of MoS2 ML-based devices where a substrate is needed.

Oxygen adsorption properties of small cobalt oxide clusters: application feasibility as oxygen gas sensors

2020 ◽  
Vol 22 (26) ◽  
pp. 14889-14899
Author(s):  
R. Molavi ◽  
R. Safaiee ◽  
M. H. Sheikhi
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Cobalt Oxide ◽  
Gas Sensors ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Oxygen Adsorption ◽  
Adsorption Properties ◽  
Functional Theory ◽  
Oxygen Gas

Density functional theory calculations show chemical exothermic oxygen adsorption on cobalt oxide clusters with charge transfer from the clusters to oxygen.

Sign in / Sign up

Export Citation Format

Share Document