Classical molecular dynamics simulation of electronically non-adiabatic processes (English)
National licence
- New search for: Miller, William H.
- New search for: Cotton, Stephen J.
- New search for: Miller, William H.
- New search for: Cotton, Stephen J.
In:
Faraday Discussions
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195
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9-30
;
2016
- Article (Journal) / Electronic Resource
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Title:Classical molecular dynamics simulation of electronically non-adiabatic processes
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Contributors:Miller, William H. ( author ) / Cotton, Stephen J. ( author )
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Published in:Faraday Discussions ; 195 ; 9-30
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Publisher:
- New search for: The Royal Society of Chemistry
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Publication date:2016-12-22
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Size:22 pages
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ISSN:
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Coden:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Source:
Table of contents – Volume 195
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Front cover| 2016
- 3
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Contents list| 2016
- 9
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Classical molecular dynamics simulation of electronically non-adiabatic processesMiller, William H. / Cotton, Stephen J. et al. | 2016
- 31
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Low-temperature chemistry using the R-matrix methodTennyson, Jonathan / McKemmish, Laura K. / Rivlin, Tom et al. | 2016
- 69
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Atom tunnelling in the reaction NH3+ + H2 → NH4+ + H and its astrochemical relevanceÁlvarez-Barcia, Sonia / Russ, Marie-Sophie / Meisner, Jan / Kästner, Johanne et al. | 2016
- 81
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Blip-summed quantum–classical path integral with cumulative quantum memoryMakri, Nancy et al. | 2016
- 93
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Classical to quantum mechanical tunneling mechanism crossover in thermal transitions between magnetic statesVlasov, Sergei / Bessarab, Pavel F. / Uzdin, Valery M. / Jónsson, Hanne et al. | 2016
- 139
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Fundamentals: general discussionAlthorpe, Stuart C. / Beniwal, Vijay / Bolhuis, Peter G. / Brandão, João / Clary, David C. / Ellis, John / Fang, Wei / Glowacki, David R. / Hele, Timothy J. H. / Jónsson, Hanne et al. | 2016
- 171
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Proton-coupled electron transfer reactions: analytical rate constants and case study of kinetic isotope effects in lipoxygenaseSoudackov, Alexander V. / Hammes-Schiffer, Sharon et al. | 2016
- 215
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Confronting surface hopping molecular dynamics with Marcus theory for a molecular donor–acceptor systemSpencer, Jacob / Scalfi, Laura / Carof, Antoine / Blumberger, Jochen et al. | 2016
- 237
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Photorelaxation of imidazole and adenine via electron-driven proton transfer along H2O wiresSzabla, Rafał / Góra, Robert W. / Janicki, Mikołaj / Šponer, Jiří et al. | 2016
- 253
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Mean field ring polymer molecular dynamics for electronically nonadiabatic reaction ratesDuke, Jessica Ryan / Ananth, Nandini et al. | 2016
- 291
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Reactive trajectories of the Ru2+/3+ self-exchange reaction and the connection to Marcus' theoryTiwari, Ambuj / Ensing, Bernd et al. | 2016
- 311
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Non-adiabatic reactions: general discussionAlthorpe, Stuart C. / Ananth, Nandini / Angulo, Gonzalo / Astumian, Raymond Dean / Beniwal, Vijay / Blumberger, Jochen / Bolhuis, Peter G. / Ensing, Bernd / Glowacki, David R. / Habershon, Scott et al. | 2016
- 345
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S-shooting: a Bennett–Chandler-like method for the computation of rate constants from committor trajectoriesMenzl, Georg / Singraber, Andrea / Dellago, Christoph et al. | 2016
- 395
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Adaptive free energy sampling in multidimensional collective variable space using boxed molecular dynamicsO'Connor, Mike / Paci, Emanuele / McIntosh-Smith, Simon / Glowacki, David R. et al. | 2016
- 497
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Uncertainty quantification for quantum chemical models of complex reaction networksProppe, Jonny / Husch, Tamara / Simm, Gregor N. / Reiher, Marku et al. | 2016
- 521
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New methods: general discussionAngulo, Gonzalo / Astumian, Raymond Dean / Beniwal, Vijay / Bolhuis, Peter G. / Dellago, Christoph / Ellis, John / Ensing, Bernd / Glowacki, David R. / Hammes-Schiffer, Sharon / Kästner, Johanne et al. | 2016
- 557
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A variational approach to nucleation simulationPiaggi, Pablo M. / Valsson, Omar / Parrinello, Michele et al. | 2016
- 569
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Lattice mold technique for the calculation of crystal nucleation ratesEspinosa, Jorge R. / Sampedro, Pablo / Valeriani, Chantal / Vega, Carlo / Sanz, Eduardo et al. | 2016
- 583
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Optical vs. chemical driving for molecular machinesAstumian, R. D. et al. | 2016
- 599
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Unimolecular dissociation of peptides: statistical vs. non-statistical fragmentation mechanisms and time scalesSpezia, Riccardo / Martin-Somer, Ana / Macaluso, Veronica / Homayoon, Zahra / Pratihar, Subha / Hase, William L. et al. | 2016
- 619
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Faraday efficiency and mechanism of electrochemical surface reactions: CO2 reduction and H2 formation on Pt(111)Hussain, Javed / Jónsson, Hanne / Skúlason, Egill et al. | 2016
- 637
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Pressure-dependent rate constants for PAH growth: formation of indene and its conversion to naphthaleneMebel, Alexander M. / Georgievskii, Yuri / Jasper, Ahren W. / Klippenstein, Stephen J. et al. | 2016
- 671
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Application to large systems: general discussionAlthorpe, Stuart / Angulo, Gonzalo / Astumian, Raymond Dean / Beniwal, Vijay / Bolhuis, Peter G. / Brandão, João / Ellis, John / Fang, Wei / Glowacki, David R. / Hammes-Schiffer, Sharon et al. | 2016
- 699
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Reaction rate theory: summarising remarksChandler, David / Manolopoulos, David E. et al. | 2016
- 711
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Poster list| 2016
- 715
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List of participants| 2016
- 719
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Back cover| 2016