List of works - William L Hase

A quantum mechanical insight into S2 reactions: Semiclassical initial value representation calculations of vibrational features of the Cl⋯CHCl pre-reaction complex with the VENUS suite of codes

scientific article published on 01 October 2018

Anharmonic Densities of States for Vibrationally Excited I-(H2O), (H2O)2, and I-(H2O)2

scientific article published on 20 July 2018

Chemical Dynamics Simulation of Energy Transfer: Propylbenzene Cation and N2 Collisions

scientific article published on 08 March 2019

Chemical Dynamics Simulations of Energy Transfer for Propylbenzene Cation and He Collisions.

scientific article published on 19 September 2017

Chemical Dynamics Simulations of Thermal Desorption of Protonated Dialanine from a Perfluorinated Self-Assembled Monolayer Surface

scientific article published on 13 March 2018

Chemical Dynamics Simulations of X– + CH3Y → XCH3 + Y– Gas-Phase SN2 Nucleophilic Substitution Reactions. Nonstatistical Dynamics and Nontraditional Reaction Mechanisms ⬇️

scientific article published on February 23, 2012

Collisional Intermolecular Energy Transfer from a N2 Bath at Room Temperature to a Vibrationlly "Cold" C6F6 Molecule Using Chemical Dynamics Simulations

scientific article published on 9 May 2017

Collisional dynamics simulations revealing fragmentation properties of Zn(ii)-bound poly-peptide

scientific article published on 29 June 2020

Comparison of Exponential and Biexponential Models of the Unimolecular Decomposition Probability for the Hinshelwood-Lindemann Mechanism

scientific article published on 24 March 2020

Comparison of intermolecular energy transfer from vibrationally excited benzene in mixed nitrogen-benzene baths at 140 K and 300 K

scientific article published on 01 October 2020

Comparisons of classical chemical dynamics simulations of the unimolecular decomposition of classical and quantum microcanonical ensembles ⬇️

scientific article published on May 14, 2012

Direct Dynamics Simulation of the Thermal 3CH2 + 3O2 Reaction. Rate Constant and Product Branching Ratios

scientific article published on 14 May 2018

Direct Dynamics Simulations of Fragmentation of a Zn(II)-2Cys-2His Oligopeptide. Comparison with Mass Spectrometry Collision-Induced Dissociation

scientific article published on 02 August 2019

Direct Dynamics Simulations of the 3CH2 + 3O2 Reaction at High Temperature

scientific article published on 06 January 2021

Direct Dynamics Simulations of the CH2 + O2 Reaction on the Ground- and Excited-State Singlet Surfaces

scientific article published on 09 May 2019

Direct Dynamics Simulations of the Unimolecular Decomposition of the Randomly Excited 1CH2O2 Criegee Intermediate. Comparison with 3CH2 + 3O2 Reaction Dynamics

scientific article published on 20 February 2020

Direct dynamics simulations of the unimolecular dissociation of dioxetane: Probing the non-RRKM dynamics

scientific article published on 01 April 2018

Dynamics of Pyrene-Dimer Association and Ensuing Pyrene-Dimer Dissociation

scientific article published on 16 October 2020

Exploring reactivity and product formation in N(4S) collisions with pristine and defected graphene with direct dynamics simulations

scientific article published on 01 November 2020

Fragmentation and reactivity in collisions of protonated diglycine with chemically modified perfluorinated alkylthiolate-self-assembled monolayer surfaces ⬇️

scientific article published on 01 March 2011

Gas Phase Synthesis of Protonated Glycine by Chemical Dynamics Simulations.

scientific article published on 27 December 2017

Higher-accuracy schemes for approximating the Hessian from electronic structure calculations in chemical dynamics simulations ⬇️

scientific article published on August 21, 2010

Homoleptic tris(methoxydimethylsilyl)silanides of the alkaline earth metals: first zwitterionic silanides with two naked silyl anions ⬇️

scientific article published on 05 September 2011

How a Solvent Molecule Affects Competing Elimination and Substitution Dynamics. Insight into Mechanism Evolution with Increased Solvation

scientific article published on 17 July 2018

Is CH3NC isomerization an intrinsic non-RRKM unimolecular reaction?

scientific article published on 01 November 2019

Nascent energy distribution of the Criegee intermediate CH2OO from direct dynamics calculations of primary ozonide dissociation

scientific article published on 01 May 2018

Non-statistical intermolecular energy transfer from vibrationally excited benzene in a mixed nitrogen-benzene bath

article

PSO Method for Fitting Analytic Potential Energy Functions. Application to I-(H2O).

scientific article published on 18 January 2018

Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment.

scientific article published in October 2017

Potential Energy Curves for Formation of the CH2O2 Criegee Intermediate on the 3CH2 + 3O2 Singlet and Triplet Potential Energy Surfaces

scientific article published on 04 October 2019

Role of Chemical Dynamics Simulations in Mass Spectrometry Studies of Collision-Induced Dissociation and Collisions of Biological Ions with Organic Surfaces

scientific article published on 10 December 2019

Steric Effects of Solvent Molecules on SN2 Substitution Dynamics.

scientific article published on 10 April 2017

The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry

scientific article published on 01 April 2020

Theoretical Study of the Dynamics of the HBr+ + CO2 → HOCO+ + Br Reaction

scientific article published on 26 October 2020

Time-Dependent Perspective for the Intramolecular Couplings of the N-H Stretches of Protonated Tryptophan

scientific article published on 30 April 2020

Tribute to the Research and Professional Career of Reinhard Schinke ⬇️

scientific article published on September 16, 2010

Unimolecular Fragmentation Properties of Thermometer Ions from Chemical Dynamics Simulations

scientific article published on 19 November 2020

Unimolecular Fragmentation of Deprotonated Diproline [Pro2-H]- Studied by Chemical Dynamics Simulations and IRMPD Spectroscopy.

scientific article published on 16 February 2018

Unimolecular Rate Constants versus Energy and Pressure as a Convolution of Unimolecular Lifetime and Collisional Deactivation Probabilities. Analyses of Intrinsic Non-RRKM Dynamics

scientific article published on 05 March 2019

l-Cysteine Modified by S-Sulfation: Consequence on Fragmentation Processes Elucidated by Tandem Mass Spectrometry and Chemical Dynamics Simulations

scientific article published on 18 April 2019

List of works by William L Hase