Quantum Atomic and Molecular Tunneling Systems QAMTS
The XIXth International Workshop
17 – 21 June 2019, Borovets, Bulgaria
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Monday, 17th June 2019 |
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9:00 – 9:15 |
Welcome by Peter Georgiev |
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9:15 – 10:00 |
Martin Quack Fundamental and approximate symmetries, parity violation and tunnelling in chiral and achiral molecules |
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10:00 – 10:45 |
Eli Pollak , Jakob Petersen and Reuven Ianconescu Quantum Reflection, Tunneling Flight Times and Anomalous Quantum Diffusion |
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10:45 – 11:15 Coffee break |
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11:15 – 12:00 |
Brian Kendrick Non-adiabatic quantum tunneling in photodissociation and reactive scattering |
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12:00 – 12:30 |
Tim Schleif, J.-M. Pérez, S. Henkel, M. Ertelt, W.Sander Heavy-Atom Tunneling in the Cope rearrangement of 1,5‑Dimethylsemibullvalenes |
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12:30 – 14:00 Lunch |
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14:00 – 14:45 |
Vincent Moliner, S. Martí, K. Świderek, MA. Galmes, J. Javier Ruiz-Pernía, Iñaki Tuñón, Rudolf K. Allemann Towards the design of new biocatalysts from QM/MM computational studies on enzyme catalysis |
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14:45 – 15:30 |
Nađa Došlić Excited state H-transfer in prototypical hydrogen bonded systems |
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15:30 – 16:00 Coffee break |
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16:00 – 16:45 |
Antonio Fernandez Ramos The OH + methanol reaction at ultracold temperatures: A tough nut to crack for theory |
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16:45 – 17:15 |
Christophe Vaillant High-Accuracy Calculations of Tunneling Splittings in Water Clusters |
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17:15 – Free time and Dinner |
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Tuesday, 18th June 2019 |
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9:00 – 9:45 |
Rich Saykally Hydrogen Bond Network Rearrangement Dynamics in Water Clusters: Dramatic Effects of Librational Excitation on Hydrogen Bond Tunneling Rates |
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9:45 – 10:30 |
Johannes Kästner, J. Meisner, A. Löhle, T. Lamberts Recent Developments in Instanton Theory to Simulate Tunneling Processes in Catalysis, Astrochemistry, and Biochemistry |
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10:30 – 11:00 Coffee break |
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11:00 – 11:30 |
Wei Fang, J.Chen, X.-Z., A. Michaelides, J.O. Richardson Molecular modeling of tunneling effects in adiabatic and nonadiabatic reactions |
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11:30 – 12:00 |
Alja Prah, Peter Ogrin, Janez Mavri and Jernej Stare Electrostatics and tunneling in monoamine oxidase A enzyme |
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12:30 – 14:00 Lunch |
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14 - |
Excursion, free time or the Wednesday afternoon talks |
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18:30 - |
Dinner |
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Wednesday, 18th June 2019 |
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9:00 – 9:45 |
Tony Pham, Peter Georgiev, and Juergen Eckert Quantum dynamical treatment along with analysis of the potential energy surface for rotational tunneling by bound H2 can lead to improved materials |
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9:45 – 10:30 |
S. Kannath, P. Adamczyk, D. Ferro-Costas, A. Fernandez-Ramos, and Agnieszka Dybala-Defratyka Effect of solvation on kinetic isotope effects on hydrogen abstraction from ethanol in aqueous solution |
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10:30 – 11:00 |
Coffee break |
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11:00 – 11:45 |
A.I. Kolesnikov, L.M. Anovitz, and S. Irle Tunneling behaviour of water molecules in bassanite |
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11:45 – 12:30 |
Claudio Nunes Heavy-Atom Tunneling Reactions on the Slippery Potential Energy Surface of Arylnitrenes |
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12:30 – 14:00 |
Lunch |
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14:00 – 14:45 |
Qiang Shi Proton transfer reaction dynamics using the reduced quantum dynamics approach |
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14:45 – 15:30 |
Katarzyna Świderek, V. Moliner, and A. Kohen Primary and Enzyme Kinetic Isotope Effects in E. Coli Thymidylate Synthase. |
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15:30 – 16:00 |
Pierre Winter and Jeremy Richardson A More Efficient Method for Thermal Instantons and Development of Microcanonical Rate Theory |
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16:00 – 16:30 |
Coffee break |
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16:30 – 17:15 |
Bill Poirier, M. Gonzalez, A. Aquino, and J. Eckert Exact Quantum Dynamical Treatment of Hydrogen-material Interactions: Fe(H)2(H2)(PEtPh2)3 and [FeH(H2)(PH3)4]+ |
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17:15 – 17:45 |
Oliver Erhart, P. A. Georgiev and H. Krautscheid Structural Details of the Desolvation Process and Adsorption of Dihydrogen in the Flexible Metal-Organic Framework [Cu(Me-4py-trz-ia)] |
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18:30 - |
Dinner |
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Thursday, 20th June 2019 |
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9:00 – 9:45 |
Salvador Miret-Artes On non-linear Schrödinger equations for open quantum systems |
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9:45 – 10:30 |
Marko T. Cvitaš, M. Eraković, J. O. Richardson Ground-state tunnelling splittings in water pentamer using instantons 22 |
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10:30 – 11:00 Coffee break |
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11:00 – 11:30 |
Chiara Aieta, Fabio Gabas, Michele Ceotto Parallel Implementation of Semiclassical Transition State Theory and its application to high-dimensional tunneling reactions |
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Thursday, 20th June 2019 |
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11:30 – 12:15 |
Sebastian Kozuch Quantum Tunnelling Instability Computational Detection of Impossible and Transient Molecules |
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12:15 – 14:00 Lunch |
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14:00 – 14:45 |
L. Li, N. Seifert, F. Xie, M. Heger, P. Raston, Y. Xu, and Wolfgang Jäger Rotational spectroscopic signatures of tunnel effects in weakly bound complexes and clusters |
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14:45 – 15:15 |
E. Valcheva, K. Lozanova, I. Asenova Resonant Tunnelling in Short Period Strained AlN/GaN Superlattices |
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15:15 – 15:45 |
Coffee Break |
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15:45 – 16:15 |
G. Ch. Mellau The pattern of eigenenergies at the saddle point region |
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16:15 – 16:45 |
Eric R. Heller, L. Schreder, W. Fang, J. O. Richardson Concerted proton-transfer between water molecules in different environments via quantum tunneling |
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19:30 Conference Banquet |
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Remarks by Peter Georgiev, Juergen Eckert, Martin Quack |
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