Chemical Dynamics Simulations in the Gas Phase and on Complex Surfaces A Tribute to William Hase

2006 ◽  
Vol 110 (4) ◽  
pp. 1201-1202
Author(s):  
Mary T. Rodgers ◽  
Gang-yu Liu
Keyword(s):  
Gas Phase ◽  
Chemical Dynamics ◽  
Complex Surfaces ◽  
Dynamics Simulations

Gas phase fragmentation mechanisms of protonated testosterone as revealed by chemical dynamics simulations

2016 ◽  
Vol 407 ◽  
pp. 40-50 ◽  
Author(s):  
Giae Lee ◽  
Eunkyung Park ◽  
Heesun Chung ◽  
Yannick Jeanvoine ◽  
Kihyung Song ◽  
...  
Keyword(s):  
Gas Phase ◽  
Chemical Dynamics ◽  
Fragmentation Mechanisms ◽  
Dynamics Simulations ◽  
Gas Phase Fragmentation

Collision induced dissociation of doubly-charged ions: Coulomb explosion vs. neutral loss in [Ca(urea)]2+ gas phase unimolecular reactivity via chemical dynamics simulations

2012 ◽  
Vol 14 (33) ◽  
pp. 11724 ◽  
Author(s):  
Riccardo Spezia ◽  
Alvaro Cimas ◽  
Marie-Pierre Gaigeot ◽  
Jean-Yves Salpin ◽  
Kihyung Song ◽  
...  
Keyword(s):  
Gas Phase ◽  
Neutral Loss ◽  
Coulomb Explosion ◽  
Collision Induced Dissociation ◽  
Chemical Dynamics ◽  
Doubly Charged Ions ◽  
Dynamics Simulations ◽  
Doubly Charged ◽  
Charged Ions

scholarly journals Gas Phase Synthesis of Protonated Glycine by Chemical Dynamics Simulations

2018 ◽  
Vol 122 (3) ◽  
pp. 869-877 ◽  
Author(s):  
Yannick Jeanvoine ◽  
Antonio Largo ◽  
William L. Hase ◽  
Riccardo Spezia
Keyword(s):  
Gas Phase ◽  
Chemical Dynamics ◽  
Phase Synthesis ◽  
Gas Phase Synthesis ◽  
Dynamics Simulations

The Need for Enzymatic Steering in Abietic Acid Biosynthesis: Gas-Phase Chemical Dynamics Simulations of Carbocation Rearrangements on a Bifurcating Potential Energy Surface

2011 ◽  
Vol 133 (21) ◽  
pp. 8335-8343 ◽  
Author(s):  
Matthew R. Siebert ◽  
Jiaxu Zhang ◽  
Srirangam V. Addepalli ◽  
Dean J. Tantillo ◽  
William L. Hase
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Gas Phase ◽  
Abietic Acid ◽  
Energy Surface ◽  
Chemical Dynamics ◽  
Acid Biosynthesis ◽  
Dynamics Simulations ◽  
Phase Chemical

Gas-Phase Chemical Dynamics Simulations on the Bifurcating Pathway of the Pimaradienyl Cation Rearrangement: Role of Enzymatic Steering in Abietic Acid Biosynthesis

2012 ◽  
Vol 8 (4) ◽  
pp. 1212-1222 ◽  
Author(s):  
Matthew R. Siebert ◽  
Paranjothy Manikandan ◽  
Rui Sun ◽  
Dean J. Tantillo ◽  
William L. Hase
Keyword(s):  
Gas Phase ◽  
Abietic Acid ◽  
Chemical Dynamics ◽  
Acid Biosynthesis ◽  
Dynamics Simulations ◽  
Phase Chemical

ChemInform Abstract: Direct Chemical Dynamics Simulations: Coupling of Classical and Quasiclassical Trajectories with Electronic Structure Theory

ChemInform ◽  
2013 ◽  
Vol 44 (48) ◽  
pp. no-no
Author(s):  
Manikandan Paranjothy ◽  
Rui Sun ◽  
Yu Zhuang ◽  
William L. Hase
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Chemical Dynamics ◽  
Quasiclassical Trajectories ◽  
Dynamics Simulations

scholarly journals Insights into the deactivation of 5-bromouracil after ultraviolet excitation

2017 ◽  
Vol 375 (2092) ◽  
pp. 20160202 ◽  
Author(s):  
Francesca Peccati ◽  
Sebastian Mai ◽  
Leticia González
Keyword(s):  
Gas Phase ◽  
Ground State ◽  
Surface Hopping ◽  
Ultraviolet Excitation ◽  
Quantum Chemistry Calculations ◽  
Electronic Structure Methods ◽  
Dna Strands ◽  
Potential Applications ◽  
Adiabatic Dynamics ◽  
Dynamics Simulations

5-Bromouracil is a nucleobase analogue that can replace thymine in DNA strands and acts as a strong radiosensitizer, with potential applications in molecular biology and cancer therapy. Here, the deactivation of 5-bromouracil after ultraviolet irradiation is investigated in the singlet and triplet manifold by accurate quantum chemistry calculations and non-adiabatic dynamics simulations. It is found that, after irradiation to the bright ππ * state, three main relaxation pathways are, in principle, possible: relaxation back to the ground state, intersystem crossing (ISC) and C–Br photodissociation. Based on accurate MS-CASPT2 optimizations, we propose that ground-state relaxation should be the predominant deactivation pathway in the gas phase. We then employ different electronic structure methods to assess their suitability to carry out excited-state dynamics simulations. MRCIS (multi-reference configuration interaction including single excitations) was used in surface hopping simulations to compute the ultrafast ISC dynamics, which mostly involves the 1 n O π * and 3 ππ * states. This article is part of the themed issue ‘Theoretical and computational studies of non-equilibrium and non-statistical dynamics in the gas phase, in the condensed phase and at interfaces’.

Data Reduction Through Increased Data Utilization in Chemical Dynamics Simulations

2017 ◽  
Vol 9 ◽  
pp. 57-66 ◽  
Author(s):  
Misha Ahmadian ◽  
Yu Zhuang ◽  
William L. Hase ◽  
Yong Chen
Keyword(s):  
Data Reduction ◽  
Chemical Dynamics ◽  
Data Utilization ◽  
Dynamics Simulations
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