Heteroatom-based diradical (oid) s
Heteroatom-centered diradical (oid) s have been in the focus of molecular main group
chemistry for nearly 30 years. During this time, the diradical concept has evolved and the …
chemistry for nearly 30 years. During this time, the diradical concept has evolved and the …
Using coherence to enhance function in chemical and biophysical systems
Coherence phenomena arise from interference, or the addition, of wave-like amplitudes with
fixed phase differences. Although coherence has been shown to yield transformative ways …
fixed phase differences. Although coherence has been shown to yield transformative ways …
Direct observation of geometric-phase interference in dynamics around a conical intersection
Conical intersections are ubiquitous in chemistry and physics, often governing processes
such as light harvesting, vision, photocatalysis and chemical reactivity. They act as funnels …
such as light harvesting, vision, photocatalysis and chemical reactivity. They act as funnels …
Jahn–Teller and Pseudo-Jahn–Teller Effects: From particular features to general tools in exploring molecular and solid state properties
IB Bersuker - Chemical Reviews, 2020 - ACS Publications
In a generalization of the latest achievements in this field, and as a pattern of massive
applications, we present here the Jahn–Teller effect (JTE) and pseudo-JTE (PJTE) as …
applications, we present here the Jahn–Teller effect (JTE) and pseudo-JTE (PJTE) as …
Advances in lead-free perovskite single crystals: Fundamentals and applications
With rapid progress in the deployment of metal halide perovskites in various device
applications such as solar cells, light-emitting devices, field-effect transistors …
applications such as solar cells, light-emitting devices, field-effect transistors …
[LIBRO][B] Conical intersections: electronic structure, dynamics & spectroscopy
It is widely recognized nowadays that conical intersections of molecular potential-energy
surfaces play a key mechanistic role in the spectroscopy of polyatomic molecules …
surfaces play a key mechanistic role in the spectroscopy of polyatomic molecules …
Distortion/interaction energy control of 1, 3-dipolar cycloaddition reactivity
Computations of activation barriers and reaction energies for 1, 3-dipolar cycloadditions by a
high-accuracy quantum mechanical method (CBS-QB3) now reveal previously …
high-accuracy quantum mechanical method (CBS-QB3) now reveal previously …
Pseudo-Jahn–Teller Effect A Two-State Paradigm in Formation, Deformation, and Transformation of Molecular Systems and Solids
IB Bersuker - Chemical Reviews, 2013 - ACS Publications
The pseudo-Jahn− Teller effect is the only source of instability and distortions of high-
symmetry configurations of polyatomic systems in nondegenerate states, and it contributes …
symmetry configurations of polyatomic systems in nondegenerate states, and it contributes …
Structure and properties of functional oxide thin films: insights from electronic‐structure calculations
The confluence of state‐of‐the‐art electronic‐structure computations and modern synthetic
materials growth techniques is proving indispensable in the search for and discovery of new …
materials growth techniques is proving indispensable in the search for and discovery of new …
Novel two-dimensional semiconductor SnP 3: high stability, tunable bandgaps and high carrier mobility explored using first-principles calculations
We propose a novel two-dimensional crystal based on layered bulk metallic SnP3 using first-
principles calculations. The obtained low cleavage energy of monolayer and bilayer SnP3 …
principles calculations. The obtained low cleavage energy of monolayer and bilayer SnP3 …