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7 results on '"Dmitry Shalashilin"'

1. Ultrafast Photodissociation Dynamics of Pyrazole, Imidazole and their Deuterated Derivatives using Ab Initio Multiple Cloning

Author

Dmitry Shalashilin, Vasilios G. Stavros, James Green, Neil C. Cole-Filipiak, Dmitry Makhov, and Christopher Symonds

Abstract

Using the ab initio multiple cloning (AIMC) method, fully quantum dynamics were simulated for imidazole and its structural isomer pyrazole along with their selectively deuterated species, focussing on the ultrafast dissociation of the N-H/D bond for these molecules. Our results gave evidence for a two-stage dissociation of the N-H/D bond on the sub-50~fs regime for all molecules, and gave further evidence for the importance of the repulsive 1πσ* state along the N-H/D bond coordinate for the relaxation of both imidazole and pyrazole.

Published
2019
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2. Application to large systems: general discussion

Author

Hannes Jónsson, Thomas F. Miller, Alexander M. Mebel, Michele Parrinello, Priyadarshi Roy Chowdhury, Eli Pollak, John Ellis, Georg Menzl, David R. Glowacki, Gonzalo Angulo, João Brandão, Stuart C. Althorpe, Pablo M. Piaggi, Vijay Beniwal, Egill Skúlason, Wei Fang, Tony Lelièvre, Peter G. Bolhuis, Sharon Hammes-Schiffer, Srabani Taraphder, Raymond Dean Astumian, Riccardo Spezia, David E. Manolopoulos, Timothy J. H. Hele, Dmitry Shalashilin, Eduardo Sanz, and Nancy Makri

Subjects
Materials science, Physical and Theoretical Chemistry
Published
2016
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3. Non-adiabatic reactions: general discussion

Author

Scott Habershon, Raymond Dean Astumian, Jeremy O. Richardson, William H. Miller, Stuart C. Althorpe, Laura K. McKemmish, Tatiana Nekipelova, Vijay Beniwal, David R. Glowacki, Priyadarshi Roy Chowdhury, Nandini Ananth, Gonzalo Angulo, David E. Manolopoulos, Bernd Ensing, Peter G. Bolhuis, Rafał Szabla, Timothy J. H. Hele, Adrian J. Mulholland, Sharon Hammes-Schiffer, Jochen Blumberger, Dmitry Shalashilin, Nancy Makri, Eli Pollak, Martin Richter, and Thomas F. Miller

Subjects
Physics, 010304 chemical physics, 0103 physical sciences, Statistical physics, Physical and Theoretical Chemistry, 010402 general chemistry, Adiabatic process, 01 natural sciences, 0104 chemical sciences
Published
2016
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4. Fundamentals: general discussion

Author

Jeremy O. Richardson, Johannes Kästner, Georg Menzl, Timothy J. H. Hele, John Ellis, David R. Glowacki, Dmitry Shalashilin, Thomas F. Miller, Nancy Makri, Eli Pollak, Wei Fang, João Brandão, Sergio Rampino, Vijay Beniwal, Stuart C. Althorpe, Hannes Jónsson, David C. Clary, Peter G. Bolhuis, Ralph Welsch, William H. Miller, Laura K. McKemmish, Jonathan Tennyson, David E. Manolopoulos, Martin Richter, Priyadarshi Roy Chowdhury, Althorpe, 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, Kästner, Johanne, Makri, Nancy, Manolopoulos, David E., Mckemmish, Laura K., Menzl, Georg, Miller III, Thomas F., Miller, William H., Pollak, Eli, Rampino, Sergio, Richardson, Jeremy O., Richter, Martin, Roy Chowdhury, Priyadarshi, Shalashilin, Dmitry, Tennyson, Jonathan, and Welsch, Ralph

Subjects
Information retrieval, Text mining, 010304 chemical physics, Computer science, business.industry, 0103 physical sciences, MEDLINE, Physical and Theoretical Chemistry, 010402 general chemistry, business, 01 natural sciences, 0104 chemical sciences
Published
2016
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5. New methods: general discussion

Author

Dmitry Shalashilin, John Ellis, Eduardo Sanz, Nancy Makri, Christof Schütte, Jonny Proppe, Sharon Hammes-Schiffer, Eli Pollak, Bernd Ensing, Ewa Anna Oprzeska-Zingrebe, Thomas F. Miller, Jeremy O. Richardson, Rafał Szabla, Srabani Taraphder, Georg Menzl, Priyadarshi Roy Chowdhury, Tony Lelièvre, Gonzalo Angulo, Adrian J. Mulholland, Johannes Kästner, Michele Parrinello, David E. Manolopoulos, Raymond Dean Astumian, David R. Glowacki, Adithya Vijaykumar, Christoph Dellago, Peter G. Bolhuis, Ambuj Tiwari, Eric Vanden-Eijnden, Markus Reiher, Kirill Zinovjev, and Vijay Beniwal

Subjects
Materials science, Physical and Theoretical Chemistry
Published
2016

6. Dynamics of Mg+ + H2O + He: Capture, Collisional Stabilization and Collision-Induced Dissociation

Author

Charlotte L. Whalley, Dmitry Shalashilin, John M. C. Plane, and Emilio Martínez-Núñez

Subjects
Collision-induced dissociation, Chemistry, Excited state, Flash photolysis, Turning point, Physical and Theoretical Chemistry, Atomic physics, Collision, Order of magnitude, Dissociation (chemistry), Adduct
Abstract

A laser flash photolysis technique and quasi-classical trajectory (QCT) calculations have been used to determine the rate coefficients for the title process. The experimental high-pressure-limiting rate coefficient is 7.0 x 10(-11) cm(3) s(-1) at T = 300 K, which compares with the computed QCT value for the Mg(+) + H(2)O capture rate of 2.75 +/- 0.08 x 10(-9) cm(3) s(-1) at the same temperature. The 39-fold difference between the experimental and simulation results is explained by further QCT calculations for the He + Mg(+).H(2)O* collision process. In particular, our simulation results indicate that collision-induced dissociation (CID) of the Mg(+).H(2)O* excited adduct is very likely compared with collisional stabilization (CS), which is an order of magnitude less likely. Including the relative rates of CID and CS in the calculation and assuming that those Mg(+).H(2)O* complexes that perform only one inner turning point in the dissociation coordinate are unlikely to be stabilized by CS, the computed rate coefficient compares well with the high-pressure experimental value.

Published
2010
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