Origin of the overpotentials for HCOO− and CO formation in the electroreduction of CO2 on Cu(211): the reductive desorption processes decide

2018 ◽  
Vol 20 (8) ◽  
pp. 5756-5765 ◽  
Author(s):  
Ling Liu ◽  
Chungen Liu
Keyword(s):  
Free Energy ◽  
Implicit Solvent ◽  
Implicit Solvent Model ◽  
Energy Profiles ◽  
Solvent Model ◽  
Reductive Desorption ◽  
Free Energy Profiles

Potential-related free energy profiles of CO and HCOO− pathways in CO2RR on Cu(211) are computed with implicit solvent model.

scholarly journals Evaluation of Hydration Free Energy by Level-Set Variational Implicit-Solvent Model with Coulomb-Field Approximation

2013 ◽  
Vol 9 (3) ◽  
pp. 1778-1787 ◽  
Author(s):  
Zuojun Guo ◽  
Bo Li ◽  
Joachim Dzubiella ◽  
Li-Tien Cheng ◽  
J. Andrew McCammon ◽  
...  
Keyword(s):  
Free Energy ◽  
Level Set ◽  
Coulomb Field ◽  
Field Approximation ◽  
Implicit Solvent ◽  
Hydration Free Energy ◽  
Implicit Solvent Model ◽  
Solvent Model

Parameterization of the hydration free energy computations for organic solutes in the framework of the implicit solvent model with the nonuniform dielectric function

2013 ◽  
Vol 1009 ◽  
pp. 50-54
Author(s):  
Fedor Grigoriev ◽  
Mikhail Basilevsky ◽  
Leonid Gorb ◽  
Olha O. Brovarets ◽  
Alina Fedorenko ◽  
...  
Keyword(s):  
Free Energy ◽  
Dielectric Function ◽  
Implicit Solvent ◽  
Organic Solutes ◽  
Hydration Free Energy ◽  
Implicit Solvent Model ◽  
Solvent Model

scholarly journals Particle Diffusivity and Free-Energy Profiles in Hydrogels from Time-Resolved Penetration Data

2021 ◽  
Author(s):  
Amanuel Wolde-Kidan ◽  
Anna Herrmann ◽  
Albert Prause ◽  
Michael Gradzielski ◽  
Rainer Haag ◽  
...  
Keyword(s):  
Free Energy ◽  
Time Resolved ◽  
Energy Profiles ◽  
Penetration Data ◽  
Free Energy Profiles

Free energy profile analysis to identify factors activating the aggregation-induced emission of a cyanostilbene derivative

2021 ◽  
Author(s):  
Norifumi Yamamoto
Keyword(s):  
Free Energy ◽  
Profile Analysis ◽  
Energy Profile ◽  
Contributing Factors ◽  
Free Energy Profile ◽  
Aggregation Induced Emission ◽  
Energy Profiles ◽  
Free Energy Profiles

The contributing factors that cause the aggregation-induced emission (AIE) are determined by identifying characteristic differences in the free energy profiles of the AIE processes of the AIE-active E-form of CN-MBE and the inactive Z-form.

Chemical free energy profiles for martensitic transformation of CuAlNi at finite temperatures

2021 ◽  
Vol 195 ◽  
pp. 110478
Author(s):  
Zewei Li ◽  
Hengshan Hu ◽  
Yubao Zhen
Keyword(s):  
Free Energy ◽  
Martensitic Transformation ◽  
Energy Profiles ◽  
Chemical Free Energy ◽  
Free Energy Profiles

scholarly journals Reconstructing the Free Energy Profiles Describing the Switching Mechanism of a pH-Dependent DNA Nanodevice from ABMD Simulations

2021 ◽  
Vol 11 (9) ◽  
pp. 4052
Author(s):  
Alice Romeo ◽  
Mattia Falconi ◽  
Alessandro Desideri ◽  
Federico Iacovelli
Keyword(s):  
Free Energy ◽  
Double Helix ◽  
Minimum Energy ◽  
Switching Mechanism ◽  
Linker Length ◽  
Energy Profiles ◽  
Functional Dna ◽  
Triplex Forming Oligonucleotide ◽  
Dynamics Simulations ◽  
Free Energy Profiles

The pH-responsive behavior of six triple-helix DNA nanoswitches, differing in the number of protonation centers (two or four) and in the length of the linker (5, 15 or 25 bases), connecting the double-helical region to the single-strand triplex-forming region, was characterized at the atomistic level through Adaptively Biased Molecular Dynamics simulations. The reconstruction of the free energy profiles of triplex-forming oligonucleotide unbinding from the double helix identified a different minimum energy path for the three diprotic nanoswitches, depending on the length of the connecting linker and leading to a different per-base unbinding profile. The same analyses carried out on the tetraprotic switches indicated that, in the presence of four protonation centers, the unbinding process occurs independently of the linker length. The simulation data provide an atomistic explanation for previously published experimental results showing, only in the diprotic switch, a two unit increase in the pKa switching mechanism decreasing the linker length from 25 to 5 bases, endorsing the validity of computational methods for the design and refinement of functional DNA nanodevices.

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