Low dimensional representations along intrinsic reaction coordinates and molecular dynamics trajectories using interatomic distance matrices-Reference-Cited by-同舟云学术

Low dimensional representations along intrinsic reaction coordinates and molecular dynamics trajectories using interatomic distance matrices

Published:2019 Issue:43 Volume:10 Page:9954-9968
ISSN:2041-6520
Container-title:Chemical Science
language:en
Short-container-title:Chem. Sci.

Author:

Hare Stephanie R.¹²³⁴⁵^ORCID,Bratholm Lars A.¹²³⁴⁵,Glowacki David R.¹²³⁶²^ORCID,Carpenter Barry K.⁷⁸³^ORCID

Affiliation:

1. University of Bristol School of Chemistry

2. Bristol

3. UK

4. University of Bristol School of Mathematics

5. University Walk

6. University of Bristol School of Computer Science

7. Cardiff University School of Chemistry

8. Cardiff

Abstract

Principal Component Analysis on a series of molecular geometries (e.g., a reaction coordinate or trajectory) provides maximum structural variance in the fewest dimensions, and so can offer an objective, comprehensible depiction of the transformation.

Funder

Engineering and Physical Sciences Research Council

Royal Society

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2019/SC/C9SC02742D

Reference57 articles.

1. Cryptic post-transition state bifurcations that reduce the efficiency of lactone-forming Rh-carbenoid C–H insertions

2. Navigating Past a Fork in the Road: Carbocation−π Interactions Can Manipulate Dynamic Behavior of Reactions Facing Post-Transition-State Bifurcations