Publications by authors named "WL Hase"

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Mechanism and kinetics for the reaction of methyl peroxy radical with O.
Sandhiya Lakshmanan, William L Hase, Gregory P Smith

Phys Chem Chem Phys· October 2021

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Chemical dynamics simulations of energy transfer in CH and N collisions.
Sandhiya Lakshmanan, Hyunsik Kim, William L Hase

RSC Adv· April 2021

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Sampling initial positions and momenta for nuclear trajectories from quantum mechanical distributions.
Yuxuan Yao, William L Hase, Giovanni Granucci, Maurizio Persico

J Chem Phys· February 2021

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Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations.
Abdul Malik, Riccardo Spezia, William L Hase

J Am Soc Mass Spectrom· January 2021

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Direct Dynamics Simulations of the CH + O Reaction at High Temperature.
Sandhiya Lakshmanan, Subha Pratihar, William L Hase

J Phys Chem A· January 2021

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Theoretical Study of the Dynamics of the HBr + CO → HOCO + Br Reaction.
Yuheng Luo, Kazuumi Fujioka, Alyson Shoji, William L Hase, Karl-Michael Weitzel

J Phys Chem A· November 2020

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Exploring reactivity and product formation in N(S) collisions with pristine and defected graphene with direct dynamics simulations.
Reed Nieman, Riccardo Spezia, Bhumika Jayee, Timothy K Minton, William L Hase

J Chem Phys· November 2020

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Dynamics of Pyrene-Dimer Association and Ensuing Pyrene-Dimer Dissociation.
Debdutta Chakraborty, Hans Lischka, William L Hase

J Phys Chem A· October 2020

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Comparison of intermolecular energy transfer from vibrationally excited benzene in mixed nitrogen-benzene baths at 140 K and 300 K.
Sk Samir Ahamed, Hyunsik Kim, Amit K Paul, Niclas A West, Joshua D Winner, William L Hase

J Chem Phys· October 2020

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Collisional dynamics simulations revealing fragmentation properties of Zn(ii)-bound poly-peptide.
Abdul Malik, Laurence A Angel, Riccardo Spezia, William L Hase

Phys Chem Chem Phys· July 2020

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Time-Dependent Perspective for the Intramolecular Couplings of the N-H Stretches of Protonated Tryptophan.
Alexander Kaiser, Bhumika Jayee, Yuxuan Yao, Xinyou Ma, Roland Wester, William L Hase

J Phys Chem A· May 2020

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Comparison of Exponential and Biexponential Models of the Unimolecular Decomposition Probability for the Hinshelwood-Lindemann Mechanism.
Philip W Smith, Bhumika Jayee, William L Hase

J Phys Chem Lett· April 2020

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The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry.
Hans Lischka, Ron Shepard, Thomas Müller, Péter G Szalay, Russell M Pitzer, William L Hase

J Chem Phys· April 2020

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Nonstatistical Reaction Dynamics.
Bhumika Jayee, William L Hase

Annu Rev Phys Chem· April 2020

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Direct Dynamics Simulations of the Unimolecular Decomposition of the Randomly Excited CHO Criegee Intermediate. Comparison with CH + O Reaction Dynamics.
Yuxuan Yao, Sandhiya Lakshmanan, Subha Pratihar, William L Hase

J Phys Chem A· March 2020

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Editorial: Application of Optimization Algorithms in Chemistry.
Jorge M C Marques, Emilio Martínez-Núñez, William L Hase

Front Chem· March 2020

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Direct Dynamics Simulations of the Thermal Fragmentation of a Protonated Peptide Containing Arginine.
Meng Gu, Jiaxu Zhang, William L Hase, Li Yang

ACS Omega· January 2020

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Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces.
Ana Martin Somer, Veronica Macaluso, George L Barnes, Li Yang, Subha Pratihar, William L Hase

J Am Soc Mass Spectrom· January 2020

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Is CHNC isomerization an intrinsic non-RRKM unimolecular reaction?
Bhumika Jayee, Shreyas Malpathak, Xinyou Ma, William L Hase

J Chem Phys· November 2019

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Potential Energy Curves for Formation of the CHO Criegee Intermediate on the CH + O Singlet and Triplet Potential Energy Surfaces.
Sandhiya Lakshmanan, Rene F K Spada, Francisco B C Machado, William L Hase

J Phys Chem A· October 2019

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Direct Dynamics Simulations of Fragmentation of a Zn(II)-2Cys-2His Oligopeptide. Comparison with Mass Spectrometry Collision-Induced Dissociation.
Abdul Malik, Yu-Fu Lin, Subha Pratihar, Laurence A Angel, William L Hase

J Phys Chem A· August 2019

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l-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations.
Veronica Macaluso, Debora Scuderi, Maria Elisa Crestoni, Simonetta Fornarini, Davide Corinti, William L Hase

J Phys Chem A· May 2019

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Direct Dynamics Simulations of the CH + O Reaction on the Ground- and Excited-State Singlet Surfaces.
Sandhiya Lakshmanan, Subha Pratihar, William L Hase

J Phys Chem A· May 2019

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Unimolecular Rate Constants versus Energy and Pressure as a Convolution of Unimolecular Lifetime and Collisional Deactivation Probabilities. Analyses of Intrinsic Non-RRKM Dynamics.
Shreyas Malpathak, William L Hase

J Phys Chem A· March 2019

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Chemical Dynamics Simulation of Energy Transfer: Propylbenzene Cation and N Collisions.
Hyunsik Kim, Hum Nath Bhandari, Subha Pratihar, William L Hase

J Phys Chem A· March 2019

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