Constant chemical potential approach for quantum chemical calculations in electrocatalysis

Scholarly Works

• Le, J.-B.; Yang, X.-H.; Zhuang, Y.-B.; Wang, F.; Cheng, J. Atomic‐Scale Modelling of Electrochemical Systems; Wiley, 2021; pp 173–200. doi:10.1002/9781119605652.ch5
• Hagiwara, S.; Hu, C.; Nishihara, S.; Otani, M. Bias-dependent diffusion of a H 2 O molecule on metal surfaces by the first-principles method under the grand-canonical ensemble. Physical Review Materials 2021, 5, 065001. doi:10.1103/physrevmaterials.5.065001
• Iida, K. Electric Field Effect on Graphene/Organic Interface under Bias Voltage. Chemistry Letters 2020, 49, 1117–1120. doi:10.1246/cl.200349
• Chen, M.; Smart, T. J.; Wang, S.; Kou, T.; Lin, D.; Ping, Y.; Li, Y. The coupling of experiments with density functional theory in the studies of the electrochemical hydrogen evolution reaction. Journal of Materials Chemistry A 2020, 8, 8783–8812. doi:10.1039/d0ta02549f
• Groß, A. Structure of Electrode-Electrolyte Interfaces, Modeling of Double Layer and Electrode Potential. Handbook of Materials Modeling; Springer International Publishing, 2020; pp 1439–1472. doi:10.1007/978-3-319-44680-6_7
• Groß, A. Surface and Interface Science; Wiley, 2020; pp 471–515. doi:10.1002/9783527680603.ch56
• Iida, K. Theoretical Study on Response of Nanointerface Systems to Light and Voltage Bias. Molecular Science 2020, 14, A0110. doi:10.3175/molsci.14.a0110
• Singh, P.; Kumar, D.; Vishvakarma, V. K.; Yadav, P.; Jayaraj, A.; Kumari, K. Computational approach to study the synthesis of noscapine and potential of stereoisomers against nsP3 protease of CHIKV. Heliyon 2019, 5, e02795. doi:10.1016/j.heliyon.2019.e02795
• Poidevin, C.; Paciok, P.; Heggen, M.; Auer, A. A. High resolution transmission electron microscopy and electronic structure theory investigation of platinum nanoparticles on carbon black. The Journal of chemical physics 2018, 150, 041705. doi:10.1063/1.5047666
• Delle Site, L. Simulation of many-electron systems that exchange matter with the environment. Advanced Theory and Simulations 2018, 1, 1800056. doi:10.1002/adts.201800056
• Groß, A. Structure of Electrode-Electrolyte Interfaces, Modeling of Double Layer and Electrode Potential. Handbook of Materials Modeling; Springer International Publishing, 2018; pp 1–34. doi:10.1007/978-3-319-50257-1_7-1
• Groß, A. Handbook of Materials Modeling - Structure of Electrode-Electrolyte Interfaces, Modeling of Double Layer and Electrode Potential. 2018; pp 1439–1472.
• Delle Site, L. Grand Canonical adaptive resolution simulation for molecules with electrons: A theoretical framework based on physical consistency. Computer Physics Communications 2018, 222, 94–101. doi:10.1016/j.cpc.2017.09.020
• Delle Site, L.; Praprotnik, M. Molecular systems with open boundaries: Theory and simulation. Physics Reports 2017, 693, 1–56. doi:10.1016/j.physrep.2017.05.007
• Skúlason, E.; Jónsson, H. Atomic scale simulations of heterogeneous electrocatalysis: recent advances. Advances in Physics: X 2017, 2, 481–495. doi:10.1080/23746149.2017.1308230
• Iida, K.; Noda, M.; Nobusada, K. Development of theoretical approach for describing electronic properties of hetero-interface systems under applied bias voltage. The Journal of chemical physics 2017, 146, 084706. doi:10.1063/1.4976970
• Behm, R. J. Electrocatalysis on the nm scale. Beilstein journal of nanotechnology 2015, 6, 1008–1009. doi:10.3762/bjnano.6.103
• Iida, K.; Noda, M.; Nobusada, K. Theoretical approach for optical response in electrochemical systems: application to electrode potential dependence of surface-enhanced Raman scattering. The Journal of chemical physics 2014, 141, 124124. doi:10.1063/1.4896537

Explore citations to this article at