When the Tolman Electronic Parameter Fails: A Comparative DFT and Charge Displacement Study of [(L)Ni(CO)3]0/–and [(L)Au(CO)]0/+

2014 ◽  
Vol 53 (18) ◽  
pp. 9907-9916 ◽  
Author(s):  
Gianluca Ciancaleoni ◽  
Nicola Scafuri ◽  
Giovanni Bistoni ◽  
Alceo Macchioni ◽  
Francesco Tarantelli ◽  
...  
Keyword(s):  
Electronic Parameter ◽  
Charge Displacement

Quantum Calculation of Proton and Other Charge Transfer Steps in Voltage Sensing in the Kv1.2 Channel

2019 ◽  
Author(s):  
Alisher M Kariev ◽  
Michael Green
Keyword(s):  
Charge Transfer ◽  
Energy Charge ◽  
Quantum Calculation ◽  
Quantum Calculations ◽  
Gating Current ◽  
Transmembrane Segment ◽  
Voltage Sensing ◽  
Standard Models ◽  
Charge Displacement ◽  
Voltage Sensing Domain

Quantum calculations on 976 atoms of the voltage sensing domain of the K<sub>v</sub>1.2 channel, with protons in several positions, give energy, charge transfer, and other properties. Motion of the S4 transmembrane segment that accounts for gating current in standard models is shown not to occur; there is H<sup>+ </sup>transfer instead. The potential at which two proton positions cross in energy approximately corresponds to the gating potential for the channel. The charge displacement seems approximately correct for the gating current. Two mutations are accounted for (Y266F, R300cit, cit =citrulline). The primary conclusion is that voltage sensing depends on H<sup>+</sup> transfer, not motion of arginine charges.

scholarly journals QSAR Study of 3-Phenyl-5-acyloxymethyl-2H,5H-furan-2-ones as Antifungal Agents: The Dominant Role of Electronic Parameter

2006 ◽  
Vol 54 (4) ◽  
pp. 583-587 ◽  
Author(s):  
Poongavanam Vasanthanathan ◽  
Manickavasagam Lakshmi ◽  
Marianesan Arockia Babu ◽  
Arun Kumar Gupta ◽  
Sathish Gopalrao Kaskhedikar
Keyword(s):  
Antifungal Agents ◽  
Dominant Role ◽  
Qsar Study ◽  
Electronic Parameter

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.

scholarly journals Dynamics of charge-displacement channeling in intense laser–plasma interactions

2007 ◽  
Vol 9 (11) ◽  
pp. 402-402 ◽  
Author(s):  
S Kar ◽  
M Borghesi ◽  
C A Cecchetti ◽  
L Romagnani ◽  
F Ceccherini ◽  
...  
Keyword(s):  
Laser Plasma ◽  
Intense Laser ◽  
Plasma Interactions ◽  
Laser Plasma Interactions ◽  
Charge Displacement

Observation of relativistic and charge-displacement self-channeling of intense subpicosecond ultraviolet (248 nm) radiation in plasmas

1992 ◽  
Vol 68 (15) ◽  
pp. 2309-2312 ◽  
Author(s):  
A. B. Borisov ◽  
A. V. Borovskiy ◽  
V. V. Korobkin ◽  
A. M. Prokhorov ◽  
O. B. Shiryaev ◽  
...  
Keyword(s):  
Charge Displacement

scholarly journals Simultaneous time-resolved ATR-SEIRAS and CO-charge displacement experiments: The dynamics of CO adsorption on polycrystalline Pt

2017 ◽  
Vol 800 ◽  
pp. 25-31 ◽  
Author(s):  
Camila D. Silva ◽  
Gema Cabello ◽  
Wania A. Christinelli ◽  
Ernesto C. Pereira ◽  
Angel Cuesta
Keyword(s):  
Co Adsorption ◽  
Time Resolved ◽  
Displacement Experiments ◽  
Charge Displacement
Sign in / Sign up

Export Citation Format

Share Document