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The basis set convergence has been tested. In particular, we found that the Ahlrichs-pVDZ, aug-cc-pVDZ, and aug-cc-pVTZ basis sets agreed within 5% in computing the dipole moments of the water molecules.
-
The basis set convergence has been tested. In particular, we found that the Ahlrichs-pVDZ, aug-cc-pVDZ, and aug-cc-pVTZ basis sets agreed within 5% in computing the dipole moments of the water molecules.
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-11. Therefore, also this more sophisticated statistical approach points to an increase of the EP coupling in the presence of the interfacial water.
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-11. Therefore, also this more sophisticated statistical approach points to an increase of the EP coupling in the presence of the interfacial water.
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57
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84906371052
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2〉 can be read as an estimate of the standard deviation of the corresponding normal distribution. This gives us an ∼66% probability that the presence of interfacial water molecules increases the square electronic coupling between donor and acceptor, and thus the ET kinetics.
-
2〉 can be read as an estimate of the standard deviation of the corresponding normal distribution. This gives us an ∼66% probability that the presence of interfacial water molecules increases the square electronic coupling between donor and acceptor, and thus the ET kinetics.
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0030663297
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On the other hand, the analysis in terms of the shape of the overall electrostatic barrier is (also theoretically) complicated by the fact that we are considering a three-dimensional situation
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On the other hand, the analysis in terms of the shape of the overall electrostatic barrier is (also theoretically) complicated by the fact that we are considering a three-dimensional situation.
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65
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The electrostatic field of the water molecule near the donor Az was reproduced by point RESP charges. These were derived through the NWChem Electrostatic Potential (ESP) module
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The electrostatic field of the water molecule near the donor Az was reproduced by point RESP charges. These were derived through the NWChem Electrostatic Potential (ESP) module.
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53 show the robustness of such a conclusion with respect to the details of the employed EP method.
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53 show the robustness of such a conclusion with respect to the details of the employed EP method.
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