1. Addressing an instability in unrestricted density functional theory direct dynamics simulations. Issue 8 (26th October 2018) Authors: Malpathak, Shreyas; Ma, Xinyou; Hase, William L. Journal: Journal of computational chemistry Issue: Volume 40:Issue 8(2019) Page Start: 933 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Chemical dynamics simulations of CID of peptide ions: comparisons between TIK(H+)2 and TLK(H+)2 fragmentation dynamics, and with thermal simulations. Issue 5 (17th January 2018) Authors: Homayoon, Zahra; Macaluso, Veronica; Martin-Somer, Ana; Muniz, Maria Carolina Nicola Barbosa; Borges, Itamar; Hase, William L.; Spezia, Riccardo Journal: Physical chemistry chemical physics Issue: Volume 20:Issue 5(2018) Page Start: 3614 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Chemical dynamics simulations of energy transfer in CH4 and N2 collisions. Issue 27 (30th April 2021) Authors: Lakshmanan, Sandhiya; Kim, Hyunsik; Hase, William L. Journal: RSC advances Issue: Volume 11:Issue 27(2021) Page Start: 16173 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Chemical dynamics simulations of energy transfer, surface-induced dissociation, soft-landing, and reactive-landing in collisions of protonated peptide ions with organic surfaces. (13th November 2015) Authors: Pratihar, Subha; Barnes, George L.; Hase, William L. Journal: Chemical Society reviews Issue: Volume 45:Number 13(2016:Jul.) Page Start: 3595 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. ChemInform Abstract: Direct Chemical Dynamics Simulations: Coupling of Classical and Quasiclassical Trajectories with Electronic Structure Theory. Issue 48 (26th November 2013) Authors: Paranjothy, Manikandan; Sun, Rui; Zhuang, Yu; Hase, William L. Journal: ChemInform Issue: Volume 44:Issue 48(2013) Page Start: no Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Collisional dynamics simulations revealing fragmentation properties of Zn(ii)-bound poly-peptide. Issue 26 (29th June 2020) Authors: Malik, Abdul; Angel, Laurence A.; Spezia, Riccardo; Hase, William L. Journal: Physical chemistry chemical physics Issue: Volume 22:Issue 26(2020) Page Start: 14551 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Comparison of direct dynamics simulations with different electronic structure methods. F− + CH3I with MP2 and DFT/B97-. Issue 4 (10th December 2014) Authors: Sun, Rui; Davda, Collin J.; Zhang, Jiaxu; Hase, William L. Journal: Physical chemistry chemical physics Issue: Volume 17:Issue 4(2015) Page Start: 2589 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory. (16th November 2012) Authors: Paranjothy, Manikandan; Sun, Rui; Zhuang, Yu; Hase, William L. Journal: Wiley interdisciplinary reviews Issue: Volume 3:Number 3(2013:May/Jun.) Page Start: 296 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Direct chemical dynamics simulations: coupling of classical and quasiclassical trajectories with electronic structure theory. (16th November 2012) Authors: Paranjothy, Manikandan; Sun, Rui; Zhuang, Yu; Hase, William L. Journal: Wiley interdisciplinary reviews Issue: Volume 3:Number 3(2013:May/Jun.) Page Start: 296 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Mechanism and kinetics for the reaction of methyl peroxy radical with O2. Issue 41 (23rd September 2021) Authors: Lakshmanan, Sandhiya; Hase, William L.; Smith, Gregory P. Journal: Physical chemistry chemical physics Issue: Volume 23:Issue 41(2021) Page Start: 23508 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗