Research output per year
Research output per year
Research output
- 13 Article (Academic Journal)
- 13 results
Search results
-
2018
Empirical Classification of Trajectory Data: An Opportunity for the Use of Machine Learning in Molecular Dynamics
Carpenter, B. K., Ezra, G. S., Farantos, S. C., Kramer, Z. C. & Wiggins, S., 5 Apr 2018, In: Journal of Physical Chemistry B. 122, 13, p. 3230-3241 12 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open AccessFile21 Citations (Scopus)407 Downloads (Pure) -
2017
Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies
Bennie, S. J., Curchod, B. F. E., Manby, F. R. & Glowacki, D. R., 16 Nov 2017, In: Journal of Physical Chemistry Letters. 8, 22, p. 5559-5565 7 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open AccessFile50 Citations (Scopus)380 Downloads (Pure) -
2016
Phase space barriers and dividing surfaces in the absence of critical points of the potential energy: Application to roaming in ozone
Mauguiere, F. A. L., Collins, P. R. C., Kramer, Z. C., Carpenter, B., Ezra, G., Farantos, S. & Wiggins, S. R., 7 Feb 2016, In: Journal of Chemical Physics. 144, 12 p., 054107.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open AccessFile26 Citations (Scopus)451 Downloads (Pure) -
Towards Understanding the Roaming Mechanism in H + MgH → Mg + HH Reaction
Mauguiere, F. A. L., Collins, P. R. C., Stamatiadis, S., Li, A., Ezra, G., Farantos, S., Kramer, Z. C., Carpenter, B., Wiggins, S. R. & Guo, H., 14 Jul 2016, In: Journal of Physical Chemistry A. 120, 27, p. 5145-5154 10 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open AccessFile25 Citations (Scopus)396 Downloads (Pure) -
2015
A Reaction Path Bifurcation in an Electrocyclic Reaction: The Ring-Opening of the Cyclopropyl Radical
Kramer, Z. C., Carpenter, B. K., Ezra, G. S. & Wiggins, S., 3 Jun 2015, In: Journal of Physical Chemistry A.Research output: Contribution to journal › Article (Academic Journal) › peer-review
36 Citations (Scopus) -
Phase Space Structures Explain Hydrogen Atom Roaming in Formaldehyde Decomposition
Mauguiere, F. A. L., Collins, P. R. C., Kramer, Z. C., Carpenter, B. K., Ezra, G. S., Farantos, S. & Wiggins, S. R., 15 Oct 2015, In: Journal of Physical Chemistry Letters. 6, 20, p. 4123−4128 6 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
Open AccessFile35 Citations (Scopus)382 Downloads (Pure) -
Prediction of enhanced solvent-induced enantioselectivity for a ring opening with a bifurcating reaction path
Carpenter, B. K., Harvey, J. N. & Glowacki, D. R., 7 Apr 2015, In: Physical Chemistry Chemical Physics. 17, 13, p. 8372-8381 10 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
45 Citations (Scopus)30 Downloads (Pure) -
2014
Multiple transition states and roaming in ion-molecule reactions: A phase space perspective
Mauguiere, F. A. L., Collins, P., Ezra, G. S., Farantos, S. C. & Wiggins, S., 30 Jan 2014, In: Chemical Physics Letters. 592, p. 282-287 6 p.Research output: Contribution to journal › Article (Academic Journal) › peer-review
44 Citations (Scopus) -
Nonstatistical dynamics on the caldera
Collins, P., Kramer, Z. C., Carpenter, B. K., Ezra, G. S. & Wiggins, S., 21 Jul 2014, In: Journal of Chemical Physics. 141, 3, p. 034111Research output: Contribution to journal › Article (Academic Journal) › peer-review
46 Citations (Scopus) -
Roaming dynamics in ion-molecule reactions: phase space reaction pathways and geometrical interpretation
Mauguiere, F. A. L., Collins, P., Ezra, G. S., Farantos, S. C. & Wiggins, S., 7 Apr 2014, In: Journal of Chemical Physics. 140, 13, 17 p., 134112.Research output: Contribution to journal › Article (Academic Journal) › peer-review
35 Citations (Scopus) -
Roaming dynamics in ketene isomerization
Mauguiere, F. A. L., Collins, P., Ezra, G. S., Farantos, S. C. & Wiggins, S., 10 Jun 2014, In: Theoretical Chemistry Accounts. 133, 7, 13 p., 1507.Research output: Contribution to journal › Article (Academic Journal) › peer-review
17 Citations (Scopus) -
2013
BIFURCATIONS OF NORMALLY HYPERBOLIC INVARIANT MANIFOLDS IN ANALYTICALLY TRACTABLE MODELS AND CONSEQUENCES FOR REACTION DYNAMICS
Mauguiere, F. A. L., Collins, P., Ezra, G. S. & Wiggins, S., Dec 2013, In: International Journal of Bifurcation and Chaos. 23, 12, 20 p., 1330043.Research output: Contribution to journal › Article (Academic Journal) › peer-review
17 Citations (Scopus) -
Nonstatistical dynamics on potentials exhibiting reaction path bifurcations and valley-ridge inflection points
Collins, P., Carpenter, B. K., Ezra, G. S. & Wiggins, S., 21 Oct 2013, In: Journal of Chemical Physics. 139, 15, p. 154108Research output: Contribution to journal › Article (Academic Journal) › peer-review
53 Citations (Scopus)