Designing light-driven rotary molecular motors

DRS Pooler, AS Lubbe, S Crespi, BL Feringa - Chemical Science, 2021‏ - pubs.rsc.org
The ability to induce and amplify motion at the molecular scale has seen tremendous
progress ranging from simple molecular rotors to responsive materials. In the two decades …

From a one-mode to a multi-mode understanding of conical intersection mediated ultrafast organic photochemical reactions

Y Boeije, M Olivucci - Chemical Society Reviews, 2023‏ - pubs.rsc.org
Over the last few decades, conical intersections (CoIns) have grown from theoretical
curiosities into common mechanistic features of photochemical reactions, whose function is …

Molecular rotary motors: Unidirectional motion around double bonds

D Roke, SJ Wezenberg, BL Feringa - … of the National Academy of Sciences, 2018‏ - pnas.org
The field of synthetic molecular machines has quickly evolved in recent years, growing from
a fundamental curiosity to a highly active field of chemistry. Many different applications are …

Constrained density functional theory

B Kaduk, T Kowalczyk, T Van Voorhis - Chemical reviews, 2012‏ - ACS Publications
Among the diverse and ever-expanding array of approaches to the electronic structure
problem, the rise of approximate density functional theory (DFT) as the method of choice for …

Towards the engineering of a photon-only two-stroke rotary molecular motor

M Filatov, M Paolino, R Pierron, A Cappelli… - nature …, 2022‏ - nature.com
The rational engineering of photoresponsive materials, eg, light-driven molecular motors, is
a challenging task. Here, we use structure-related design rules to prepare a prototype …

Excited state dynamics in unidirectional photochemical molecular motors

P Roy, AS Sardjan, WR Browne… - Journal of the …, 2024‏ - ACS Publications
Unidirectional photochemically driven molecular motors (PMMs) convert the energy of
absorbed light into continuous rotational motion. As such they are key components in the …

Ultrafast dynamics in the power stroke of a molecular rotary motor

J Conyard, K Addison, IA Heisler, A Cnossen… - Nature …, 2012‏ - nature.com
Light-driven molecular motors convert light into mechanical energy through excited-state
reactions. Unidirectional rotary molecular motors based on chiral overcrowded alkenes …

Thermally stable photomechanical molecular hinge: sterically hindered stiff-stilbene photoswitch mechanically isomerizes

K Imato, A Ishii, N Kaneda, T Hidaka, A Sasaki, I Imae… - JACS Au, 2023‏ - ACS Publications
Molecular photoswitches are extensively used as molecular machines because of the small
structures, simple motions, and advantages of light including high spatiotemporal resolution …

Spin‐restricted ensemble‐referenced Kohn–Sham method: basic principles and application to strongly correlated ground and excited states of molecules

M Filatov - Wiley Interdisciplinary Reviews: Computational …, 2015‏ - Wiley Online Library
Ensemble density functional theory (DFT) is a novel theoretical approach that is capable of
exact treatment of non‐dynamic electron correlation in the ground and excited states of …

Excited-state dynamics simulations of a light-driven molecular motor in solution

J Wen, S Mai, L González - The Journal of Physical Chemistry A, 2023‏ - ACS Publications
Molecular motors, where light can be transformed into motion, are promising in the design of
nanomechanical devices. For applications, however, finding relationships between …