Results 31 to 40 of about 11,091,979 (254)

Anaerobic oxidation of methane coupled with extracellular electron transfer to electrodes

Scientific Reports, 2017
Anaerobic oxidation of methane (AOM) is an important process for understanding the global flux of methane and its relation to the global carbon cycle. Although AOM is known to be coupled to reductions of sulfate, nitrite, and nitrate, evidence that AOM ...
Yaohuan Gao, Jangho Lee, Josh D. Neufeld, Joonhong Park, Bruce E. Rittmann, Hyung-Sool Lee   +5 more
doaj   +1 more source

Adsorption of SO2 and NO2 on ZrO2 (1 1 0) Surface: Density Functional Theory and Molecular Dynamic Simulation Studies [PDF]

Journal of Chemistry Letters, 2022
In order to save the environment, there is an urgent need for control measures due to the rapidly rising concentration of greenhouse gases in the atmosphere. Density functional theory (DFT) and molecular dynamic simulation investigations are used in this
Ayuba Muhammad, Umaru Umar
doaj   +1 more source

Coherent state transfer between an electron and nuclear spin in (15)N@C(60). [PDF]

, 2011
Electron spin qubits in molecular systems offer high reproducibility and the ability to self-assemble into larger architectures. However, interactions between neighboring qubits are "always on," and although the electron spin coherence times can be ...
G. Andrew D. Briggs, Briggs, G. Andrew D., S. A. Lyon, Richard M. Brown, Tyryshkin, AM, Erik M. Gauger, Brendon W. Lovett, Lyon, S. A., Morton, John J. L., Porfyrakis, K, Arzhang Ardavan, Lovett, BW, Gauger, EM, Briggs, GA, Porfyrakis, Kyriakos, Kyriakos Porfyrakis, Brown, Richard M., Gauger, Erik M., Ardavan, A, Lovett, Brendon W., Brown, RM, Alexei M. Tyryshkin, Tyryshkin, Alexei M., John J. L. Morton, Lyon, SA, Morton, JJ, Ardavan, Arzhang, Lovett, Brendon W.; id_orcid   +27 more
core   +1 more source

Identifying the Marcus dimension of electron transfer from ab initio calculations [PDF]

, 2022
The Marcus model forms the foundation for all modern discussion of electron transfer (ET). In this model, ET results in a change in diabatic potential energy surfaces, separated along an ET nuclear coordinate.
Adam, Šrut, Benjamin J., Lear, Vera, Krewald   +2 more
core   +2 more sources

Theoretical insights into phosphate chains: Density functional theory study and Zinc ion insertion reaction

Results in Chemistry, 2023
The present research delves into a theoretical examination of phosphate chains using the density functional theory method with the RB3LYP/6-311G model.
A. EL Addali, A. EL Boukili, L. Boudad, H. Zouihri, M. Taibi, T. Guedira   +5 more
doaj   +1 more source

Electron-Transfer-Enhanced Cation–Cation Interactions in Homo- and Heterobimetallic Actinide Complexes: A Relativistic Density Functional Theory Study

, 2018
To provide deep insight into cation–cation interactions (CCIs) involving hexavalent actinyl species that are major components in spent nuclear fuel and pose important implications for the effective removal of radiotoxic pollutants in the environment, a ...
Jia-Nan Tian (4989014), Fang-Yuan Chen (166624), Ming Zheng (295946), Qing-Jiang Pan (1489102)   +3 more
core   +1 more source

Contribution of direct electron transfer mechanisms to overall electron transfer in microbial fuel cells utilising Shewanella oneidensis as biocatalyst [PDF]

, 2016
Objectives To investigate the contribution of direct electron transfer mechanisms to electricity production in microbial fuel cells by physically retaining Shewanella oneidensis cells close to or away from the anode electrode.
Fapetu, S.A., Kyazze, G., Clements, M.O., Keshavarz, T.   +3 more
core   +1 more source

Electron-Transfer Oxidation by Phase-Separating Reagents

, 2016
Electron-Transfer Oxidation by Phase-Separating ...
Richard E. Norman (2975463), Christine G. Woomer (2977218), Robert E. Patterson (2977221), Scott W. Gordon-Wylie (2713456), Colin P. Horwitz (2169379), Terrence J. Collins (1557046), Susan T. Weintraub (131389)   +6 more
core   +4 more sources

Nanosecond MD of battery cathode materials with electron density description [PDF]

, 2023
Potentials derived with machine learning algorithms achieve the accuracy of high-fidelity quantum mechanical computations such as density functional theory (DFT), while allowing orders of magnitude lower computational time.
Peter Bjørn, Jørgensen, Arghya, Bhowmik, Paolo Vincenzo, Freiesleben de Blasio, Juan Maria, Garcia Lastra   +3 more
core   +1 more source

On the question of the correlation between kinetic Dimroth parameters and global electron density transfer in [4+2]-π-electron cycloaddition reactions

Current Chemistry Letters
The correlation between coefficients from Dimroth equations and descriptors of global electron density transfer was explored based on the data available in the recent literature. We established that the obtained results should be very usable for the interpretation of the organic reactivity and molecular mechanisms.
Karolina Anna Kula, Agnieszka Łapczuk, Przemysław Konrad Woliński, Mikołaj Sadowski   +3 more
openaire   +1 more source