These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
112 related articles for article (PubMed ID: 33382268)
1. Ab Initio QM/MM Simulation of Ferrocene Homogeneous Electron-Transfer Reaction. Nicholson MIG; Bueno PR; Feliciano GT J Phys Chem A; 2021 Jan; 125(1):25-33. PubMed ID: 33382268 [TBL] [Abstract][Full Text] [Related]
2. Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach. Zeng X; Hu H; Hu X; Cohen AJ; Yang W J Chem Phys; 2008 Mar; 128(12):124510. PubMed ID: 18376946 [TBL] [Abstract][Full Text] [Related]
3. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007). Hafner J J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862 [TBL] [Abstract][Full Text] [Related]
4. Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method. Zeng X; Hu H; Hu X; Yang W J Chem Phys; 2009 Apr; 130(16):164111. PubMed ID: 19405565 [TBL] [Abstract][Full Text] [Related]
5. Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations. Lu Z; Yang W J Chem Phys; 2004 Jul; 121(1):89-100. PubMed ID: 15260525 [TBL] [Abstract][Full Text] [Related]
6. Explicit solvent simulations of the aqueous oxidation potential and reorganization energy for neutral molecules: gas phase, linear solvent response, and non-linear response contributions. Guerard JJ; Tentscher PR; Seijo M; Samuel Arey J Phys Chem Chem Phys; 2015 Jun; 17(22):14811-26. PubMed ID: 25978135 [TBL] [Abstract][Full Text] [Related]
7. Increasing the time step with mass scaling in Born-Oppenheimer ab initio QM/MM molecular dynamics simulations. Zheng H; Wang S; Zhang Y J Comput Chem; 2009 Dec; 30(16):2706-11. PubMed ID: 19399770 [TBL] [Abstract][Full Text] [Related]
8. Charge constrained density functional molecular dynamics for simulation of condensed phase electron transfer reactions. Oberhofer H; Blumberger J J Chem Phys; 2009 Aug; 131(6):064101. PubMed ID: 19691372 [TBL] [Abstract][Full Text] [Related]
9. Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal-Water Interfaces. Faheem M; Heyden A J Chem Theory Comput; 2014 Aug; 10(8):3354-68. PubMed ID: 26588304 [TBL] [Abstract][Full Text] [Related]
10. Diabatic free energy curves and coordination fluctuations for the aqueous Ag+Ag2+ redox couple: a biased Born-Oppenheimer molecular dynamics investigation. Blumberger J; Tavernelli I; Klein ML; Sprik M J Chem Phys; 2006 Feb; 124(6):64507. PubMed ID: 16483220 [TBL] [Abstract][Full Text] [Related]
11. A classical point charge model study of system size dependence of oxidation and reorganization free energies in aqueous solution. Ayala R; Sprik M J Phys Chem B; 2008 Jan; 112(2):257-69. PubMed ID: 17994722 [TBL] [Abstract][Full Text] [Related]
12. A molecular density functional theory approach to electron transfer reactions. Jeanmairet G; Rotenberg B; Levesque M; Borgis D; Salanne M Chem Sci; 2019 Feb; 10(7):2130-2143. PubMed ID: 30881637 [TBL] [Abstract][Full Text] [Related]
13. Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes. Tateyama Y; Blumberger J; Sprik M; Tavernelli I J Chem Phys; 2005 Jun; 122(23):234505. PubMed ID: 16008460 [TBL] [Abstract][Full Text] [Related]
14. Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review. de la Lande A; Alvarez-Ibarra A; Hasnaoui K; Cailliez F; Wu X; Mineva T; Cuny J; Calaminici P; López-Sosa L; Geudtner G; Navizet I; Garcia Iriepa C; Salahub DR; Köster AM Molecules; 2019 Apr; 24(9):. PubMed ID: 31035516 [TBL] [Abstract][Full Text] [Related]
15. Towards accurate ab initio QM/MM calculations of free-energy profiles of enzymatic reactions. Rosta E; Klähn M; Warshel A J Phys Chem B; 2006 Feb; 110(6):2934-41. PubMed ID: 16471904 [TBL] [Abstract][Full Text] [Related]
16. Study of the redox properties of singlet and triplet Tris(2,2'-bipyridine)ruthenium(II) ([Ru(bpy)3]2+) in aqueous solution by full quantum and mixed quantum/classical molecular dynamics simulations. Diamantis P; Gonthier JF; Tavernelli I; Rothlisberger U J Phys Chem B; 2014 Apr; 118(14):3950-9. PubMed ID: 24611869 [TBL] [Abstract][Full Text] [Related]
17. Fragment quantum mechanical calculation of proteins and its applications. He X; Zhu T; Wang X; Liu J; Zhang JZ Acc Chem Res; 2014 Sep; 47(9):2748-57. PubMed ID: 24851673 [TBL] [Abstract][Full Text] [Related]
18. Ionization Energies and Aqueous Redox Potentials of Organic Molecules: Comparison of DFT, Correlated ab Initio Theory and Pair Natural Orbital Approaches. Isegawa M; Neese F; Pantazis DA J Chem Theory Comput; 2016 May; 12(5):2272-84. PubMed ID: 27065224 [TBL] [Abstract][Full Text] [Related]
19. Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface. Hu H; Lu Z; Parks JM; Burger SK; Yang W J Chem Phys; 2008 Jan; 128(3):034105. PubMed ID: 18205486 [TBL] [Abstract][Full Text] [Related]
20. Hybrid Functional and Plane Waves based Ab Initio Molecular Dynamics Study of the Aqueous Fe Mandal S; Kar R; Meyer B; Nair NN Chemphyschem; 2023 Feb; 24(3):e202200617. PubMed ID: 36169153 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]