Publications associées à Ordre de liaison

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Marc Hamilton Folkmann Garner, Jacob Terence Blaskovits

Molecules where the first excited singlet state is lower in energy than the first excited triplet state have the potential to revolutionize OLEDs. This inverted singlet-triplet gap violates Hund's rule and currently there are only a few molecules which are ...

ROYAL SOC CHEMISTRY2023

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Marc Hamilton Folkmann Garner, Jacob Terence Blaskovits

ROYAL SOC CHEMISTRY2023

The fundamental relation between electrohelicity and molecular optical activity

Marc Hamilton Folkmann Garner

Electrohelicity arises in molecules such as allene and spiropentadiene when their symmetry is reduced and helical frontier molecular orbitals (MOs) appear. Such molecules are optically active and electrohelicity has been suggested as a possible design prin ...

ROYAL SOC CHEMISTRY2023

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Nicola Marzari, Nicola Colonna, Edward Baxter Linscott, Ngoc Linh Nguyen, Giovanni Borghi, Riccardo De Gennaro, Andrea Ferretti

Over the past decade we have developed Koopmans functionals, a computationally efficient approach for predicting spectral properties with an orbital-density-dependent functional framework. These functionals impose a generalized piecewise linearity conditio ...

Washington2023

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Rubén Laplaza Solanas, Marc Hamilton Folkmann Garner

The allene radical cation can be stabilized both by Jahn-Teller distortion of the bond lengths and by torsion of the end-groups. However, only the latter happens and the allene radical cation relaxes into a twisted D-2 symmetry structure with equal double- ...

ROYAL SOC CHEMISTRY2022

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Berend Smit, Seyedmohamad Moosavi, Daniele Ongari, Kevin Maik Jablonka

Knowledge of the oxidation state of metal centres in compounds and materials helps in the understanding of their chemical bonding and properties. Chemists have developed theories to predict oxidation states based on electron-counting rules, but these can f ...

NATURE RESEARCH2021

Helical electronic transitions of spiroconjugated molecules

Marc Hamilton Folkmann Garner

The two pi-systems of allene can combine into helical molecular orbitals (MOs), yet the helicity is lost in the pi-pi* transitions due to excited state mixing. In spiroconjugated molecules the relative orientation of the two pi-systems is different and con ...

ROYAL SOC CHEMISTRY2021

Picometer Resolution Structure of the Coordination Sphere in the Metal-Binding Site in a Metalloprotein by NMR

David Lyndon Emsley, Andrea Bertarello

Most of our understanding of chemistry derives from atomic-level structures obtained with single-crystal X-ray diffraction. Metal centers in X-ray structures of small organometallic or coordination complexes are often extremely well-defined, with errors in ...

2020

Polymeric room-temperature molten salt as a multifunctional additive toward highly efficient and stable inverted planar perovskite solar cells

Ulf Anders Hagfeldt, Bowen Yang, Jiabao Yang, Jiajia Suo, Shilong Wang, Ziwei He, Chao Tang

The inferior power conversion efficiency (PCE) compared to their regular counterparts (n-i-p) and undesirable stability issues of inverted (p-i-n) perovskite solar cells (PSCs) are the foremost issues hindering their commercialization. Here, for the first ...

ROYAL SOC CHEMISTRY2020

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Ordre de liaison

Contributions to rebar-to-concrete interaction and its structural implications for design and monitoring applications

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

The fundamental relation between electrohelicity and molecular optical activity

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Helical electronic transitions of spiroconjugated molecules

Picometer Resolution Structure of the Coordination Sphere in the Metal-Binding Site in a Metalloprotein by NMR

Polymeric room-temperature molten salt as a multifunctional additive toward highly efficient and stable inverted planar perovskite solar cells

Graph Chatbot

Chattez avec Graph Search

Contributions to rebar-to-concrete interaction and its structural implications for design and monitoring applications

Using collective knowledge to assign oxidation states of metal cations in metal-organic frameworks

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

Double-bond delocalization in non-alternant hydrocarbons induces inverted singlet-triplet gaps

koopmans: An Open-Source Package for Accurately and Efficiently Predicting Spectral Properties with Koopmans Functionals

Helical versus linear Jahn-Teller distortions in allene and spiropentadiene radical cations

Polymeric room-temperature molten salt as a multifunctional additive toward highly efficient and stable inverted planar perovskite solar cells

The fundamental relation between electrohelicity and molecular optical activity

Helical electronic transitions of spiroconjugated molecules

Picometer Resolution Structure of the Coordination Sphere in the Metal-Binding Site in a Metalloprotein by NMR