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Page 1
Emerging opportunities and future directions: general discussion.
Althorpe SC, Barford W, Blumberger J, Bungey C, Burghardt I, Datta A, Ghosh S, Giannini S, Grünbaum T, Habershon S, Hammes-Schiffer S, Hay S, Iyengar S, Jones G, Kelly A, Komarova K, Lawrence J, Litman Y, Mannouch J, Manolopoulos D, Martens C, Maurer RJ, Melander M, Rossi M, Sakaushi K, Saller M, Schile A, Sturniolo S, Trenins G, Worth G. Althorpe SC, et al. Among authors: manolopoulos d. Faraday Discuss. 2019 Dec 16;221(0):564-581. doi: 10.1039/C9FD90077B. Faraday Discuss. 2019. PMID: 31777883 No abstract available.
2021 JCP Emerging Investigator Special Collection.
Ceriotti M, Jensen L, Manolopoulos DE, Martinez T, Reichman DR, Sciortino F, Sherrill CD, Shi Q, Vega C, Wang LS, Weiss EA, Zhu X, Stein J, Lian T. Ceriotti M, et al. Among authors: manolopoulos de. J Chem Phys. 2023 Feb 14;158(6):060401. doi: 10.1063/5.0143234. J Chem Phys. 2023. PMID: 36792492 No abstract available.
A smooth basis for atomistic machine learning.
Bigi F, Huguenin-Dumittan KK, Ceriotti M, Manolopoulos DE. Bigi F, et al. Among authors: manolopoulos de. J Chem Phys. 2022 Dec 21;157(23):234101. doi: 10.1063/5.0124363. J Chem Phys. 2022. PMID: 36550032
A multi-state mapping approach to surface hopping.
Runeson JE, Manolopoulos DE. Runeson JE, et al. Among authors: manolopoulos de. J Chem Phys. 2023 Sep 7;159(9):094115. doi: 10.1063/5.0158147. J Chem Phys. 2023. PMID: 37675848
Free energy calculations for a flexible water model.
Habershon S, Manolopoulos DE. Habershon S, et al. Phys Chem Chem Phys. 2011 Nov 28;13(44):19714-27. doi: 10.1039/c1cp21520e. Epub 2011 Sep 1. Phys Chem Chem Phys. 2011. PMID: 21887423
Non-adiabatic reactions: general discussion.
Althorpe SC, Ananth N, Angulo G, Astumian RD, Beniwal V, Blumberger J, Bolhuis PG, Ensing B, Glowacki DR, Habershon S, Hammes-Schiffer S, Hele TJ, Makri N, Manolopoulos DE, McKemmish LK, Miller TF III, Miller WH, Mulholland AJ, Nekipelova T, Pollak E, Richardson JO, Richter M, Roy Chowdhury P, Shalashilin D, Szabla R. Althorpe SC, et al. Among authors: manolopoulos de. Faraday Discuss. 2016 Dec 22;195:311-344. doi: 10.1039/c6fd90078j. Faraday Discuss. 2016. PMID: 27929583 No abstract available.
Application to large systems: general discussion.
Althorpe S, Angulo G, Astumian RD, Beniwal V, Bolhuis PG, Brandão J, Ellis J, Fang W, Glowacki DR, Hammes-Schiffer S, Hele TJ, Jónsson H, Lelièvre T, Makri N, Manolopoulos D, Mebel AM, Menzl G, Miller TF, Parrinello M, Piaggi PM, Pollak E, Roy Chowdhury P, Sanz E, Shalashilin D, Skúlason E, Spezia R, Taraphder S. Althorpe S, et al. Among authors: manolopoulos d. Faraday Discuss. 2016 Dec 8. doi: 10.1039/C6FD90076C. Online ahead of print. Faraday Discuss. 2016. PMID: 27929584 No abstract available.
90 results