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164. Hu H, Yang W (2008) Free energies of chemical reactions in solution and in enzymes with ab
initio quantum mechanics/molecular mechanics methods. Annu Rev Phys Chem 59:573-601
165. Senn HM, Thiel W (2009) QM/MM methods for biomolecular systems. Angew Chem Int Ed
48:1198-1229
166. York DM, Lee T-S (2009) Multi-scale quantum models for biocatalysis. Springer, Dordrecht
167. Lin H, Truhlar DG (2007) QM/MM: what have we learned, where are we, and where do we
go from here? Theor Chem Acc 117:185-199
168. Park JH, Heyden A (2009) Solving the equations of motion for mixed atomistic and coarse-
grained systems. Mol Simul 35:962-973
169. Mata RA, Werner HJ, Thiel S, Thiel W (2008) Toward accurate barriers for enzymatic
reactions: QM/MM case study on p-hydroxybenzoate hydroxylase. J Chem Phys 128:
025104-1/8
170. Bakowies D, Thiel W (1996) Hybrid models for combined quantum mechanical and molec-
ular mechanical approaches. J Phys Chem 100:10580-10594
171. Konig PH, Hoffmann M, Frauenheim T, Cui Q (2005) A critical evaluation of different
QM/MM frontier treatments using SCC-DFTB as the QM method. J Phys Chem B 109:
9082-9095
172. Henkelman G, J
´
nsson H (2000) Improved tangent estimate in the nudged elastic band
method for finding minimum energy paths and saddle points. J Chem Phys 113:9978-9985
173. E W, Ren W, Vanden Eijnden E (2002) String method for the study of rare events. Phys Rev
B 66:052301-1/4
174. Baker J (1986) An algorithm for the location of transition states. J Comp Chem 7:385-395
175. Henkelman G, J´nsson H (1999) A dimer method for finding saddle points on high dimen-
sional potential surfaces using only first derivatives. J Chem Phys 111:7010-7022
176. Hanggi P, Talkner P, Borkovec M (1990) Reaction-rate theory: fifty years after Kramers.
Rev Mod Phys 62:251-341
177. Bucko T, Hafner J (2010) Entropy effects in hydrocarbon conversion reactions: free energy
integrations and transition path sampling. J Phys Condens Matter 22:384201
178. Pratt LR (1986) A statistical method for identifying transition states in high dimensional
problems. J Chem Phys 85:5045-5048
179. Bolhuis PG, Chandler D, Dellago C, Gassler PL (2002) Transition path sampling: throwing
ropes over rough mountain passes, in the dark. Annu Rev Phys Chem 53:291-318
180. Berendsen HJC (2007) Simulating the physical world. Cambridge University Press, Cambridge
181. Broadbelt LJ, Snurr RQ (2000) Applications of molecular modelling in heterogeneous
catalysis research. Appl Catal A 200:23-46
182. Hansen N, Krishna R, van Baten JM, Bell AT, Keil FJ (2009) Analysis of diffusion limitation
in the alkylation of benzene over H-ZSM-5 by combining quantum chemical calculations,
molecular simulations, and a continuum approach. J Phys Chem C 113:235-246
183. Hansen N, Krishna R, van Baten JM, Bell AT, Keil FJ (2010) Reactor simulation of benzene
ethylation and ethane dehydrogenation catalyzed by ZSM-5: a multiscale approach. Chem
Eng Sci 65:2472-2480
184. Raimondeau S, Vlachos DG (2002) Recent developments on multiscale, hierarchical mod-
elling of chemical reactors. Chem Eng J 90:3-23
185. Vlachos D (2005) A review of multiscale analysis: examples from systems biology, materials
engineering, and other fluid-surface interacting systems. Adv Chem Eng 36:1-61
186. Christensen CH, Norskov JK (2008) A molecular view of heterogeneous catalysis. J Chem
Phys 128:182503-1/8
187. Hansen N, Kerber T, Sauer J, Bell AT, Keil FJ (2010) Quantum chemical modeling of
benzene ethylation over H-ZSM-5 approaching chemical accuracy: a hybrid MP2:DFT
study. J Am Chem Soc 132:11525-11538
188. Heyden A, Peters B, Bell AT, Keil FJ (2005) Comprehensive DFT study of nitrous oxide
decomposition over Fe-ZSM-5. J Phys Chem B 109:1857-1873
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