The Empirical Valence Bond (EVB) method has long been recognised as a reliable approach for the calculation of free energies of reactions in heterogeneous electrochemical environments. In spite of its established efficacy, existing implementations and protocols often pose challenges due to their tediousness or lack of transparency. This work introduces an open-source Python implementation of the EVB method, specifically designed to enhance accessibility and comprehension of the method making it highly suited for educational purposes. Recommendations are provided for integrating the methodology into the GROMACS application programming interface, to facilitate its integration into computational chemistry workflows and accellerating research. The program is demonstrated through various computations, including a short EVB study on the dissociation of \COt and tetraphenylporphyrin in the vicinity of a graphene sheet in water and dimethylformamide. Moreover, a novel analytical expression for computing the free energy profile is presented, showing promising agreement with the canonical discretised method.
| Identifer | oai:union.ndltd.org:UPSALLA1/oai:DiVA.org:su-231379 |
| Date | January 2024 |
| Creators | van Hoorn, Bastiaan |
| Publisher | Stockholms universitet, Fysikum |
| Source Sets | DiVA Archive at Upsalla University |
| Language | English |
| Detected Language | English |
| Type | Student thesis, info:eu-repo/semantics/bachelorThesis, text |
| Format | application/pdf |
| Rights | info:eu-repo/semantics/openAccess |
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