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Designing light-driven rotary molecular motors
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 …
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
Over the last few decades, conical intersections (CoIns) have grown from theoretical
curiosities into common mechanistic features of photochemical reactions, whose function is …
curiosities into common mechanistic features of photochemical reactions, whose function is …
Molecular rotary motors: Unidirectional motion around double bonds
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 …
a fundamental curiosity to a highly active field of chemistry. Many different applications are …
Constrained density functional theory
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 …
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
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 …
a challenging task. Here, we use structure-related design rules to prepare a prototype …
Excited state dynamics in unidirectional photochemical molecular motors
Unidirectional photochemically driven molecular motors (PMMs) convert the energy of
absorbed light into continuous rotational motion. As such they are key components in the …
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
Light-driven molecular motors convert light into mechanical energy through excited-state
reactions. Unidirectional rotary molecular motors based on chiral overcrowded alkenes …
reactions. Unidirectional rotary molecular motors based on chiral overcrowded alkenes …
Thermally stable photomechanical molecular hinge: sterically hindered stiff-stilbene photoswitch mechanically isomerizes
Molecular photoswitches are extensively used as molecular machines because of the small
structures, simple motions, and advantages of light including high spatiotemporal resolution …
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
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 …
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
Molecular motors, where light can be transformed into motion, are promising in the design of
nanomechanical devices. For applications, however, finding relationships between …
nanomechanical devices. For applications, however, finding relationships between …