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Page 1
Fundamentals: general discussion.
Althorpe SC, Beniwal V, Bolhuis PG, Brandão J, Clary DC, Ellis J, Fang W, Glowacki DR, Hele TJ, Jónsson H, Kästner J, Makri N, Manolopoulos DE, McKemmish LK, Menzl G, Miller TF III, Miller WH, Pollak E, Rampino S, Richardson JO, Richter M, Roy Chowdhury P, Shalashilin D, Tennyson J, Welsch R. Althorpe SC, et al. Among authors: shalashilin d. Faraday Discuss. 2016 Dec 22;195:139-169. doi: 10.1039/c6fd90077a. Faraday Discuss. 2016. PMID: 27942654 No abstract available.
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: shalashilin d. 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: shalashilin d. Faraday Discuss. 2016 Dec 8. doi: 10.1039/C6FD90076C. Online ahead of print. Faraday Discuss. 2016. PMID: 27929584 No abstract available.
New methods: general discussion.
Angulo G, Astumian RD, Beniwal V, Bolhuis PG, Dellago C, Ellis J, Ensing B, Glowacki DR, Hammes-Schiffer S, Kästner J, Lelièvre T, Makri N, Manolopoulos D, Menzl G, Miller TF, Mulholland A, Oprzeska-Zingrebe EA, Parrinello M, Pollak E, Proppe J, Reiher M, Richardson J, Roy Chowdhury P, Sanz E, Schütte C, Shalashilin D, Szabla R, Taraphder S, Tiwari A, Vanden-Eijnden E, Vijaykumar A, Zinovjev K. Angulo G, et al. Among authors: shalashilin d. Faraday Discuss. 2016 Dec 22;195:521-556. doi: 10.1039/C6FD90075E. Faraday Discuss. 2016. PMID: 27929586 No abstract available.
Dissociation of Hydrofluorocarbon Molecules after Electron Impact in Plasma.
Makhov DV, Armstrong G, Chuang HH, Ambalampitiya H, Lemishko K, Mohr S, Nelson A, Tennyson J, Shalashilin D. Makhov DV, et al. Among authors: shalashilin d. J Phys Chem Lett. 2024 Mar 28;15(12):3404-3411. doi: 10.1021/acs.jpclett.4c00348. Epub 2024 Mar 19. J Phys Chem Lett. 2024. PMID: 38502942 Free PMC article.
NEXMD v2.0 Software Package for Nonadiabatic Excited State Molecular Dynamics Simulations.
Freixas VM, Malone W, Li X, Song H, Negrin-Yuvero H, Pérez-Castillo R, White A, Gibson TR, Makhov DV, Shalashilin DV, Zhang Y, Fedik N, Kulichenko M, Messerly R, Mohanam LN, Sharifzadeh S, Bastida A, Mukamel S, Fernandez-Alberti S, Tretiak S. Freixas VM, et al. Among authors: shalashilin dv. J Chem Theory Comput. 2023 Aug 22;19(16):5356-5368. doi: 10.1021/acs.jctc.3c00583. Epub 2023 Jul 28. J Chem Theory Comput. 2023. PMID: 37506288
53 results