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Publications associées (75)
Contributions to rebar-to-concrete interaction and its structural implications for design and monitoring applications
Bond between reinforcing bars and concrete has been the focus of extensive research over the last century. This is well-justified as the functioning of reinforced concrete intimately depends on the interaction between rebar and concrete, as for example cra ...
EPFL2024Double-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 CHEMISTRY2023Double-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 CHEMISTRY2023The fundamental relation between electrohelicity and molecular optical activity
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 CHEMISTRY2023koopmans: 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 ...
Washington2023Helical 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 CHEMISTRY2022Picometer 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 ...
2020Polymeric 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