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Excited State-Specific CASSCF Theory for the Torsion of Ethylene
Related publications (39)
Nonlocally-resonant metamaterials
In this thesis, we unveil a third design path to manipulate elastic waves within architected media, distinct from the traditional phononic crystal and locally-resonant metamaterial concepts. The core innovation lies in the concept of nonlocal resonances, d ...
EPFL2023Helical 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 CHEMISTRY2022Fermionic wave functions from neural-network constrained hidden states
We introduce a systematically improvable family of variational wave functions for the simulation of strongly correlated fermionic systems. This family consists of Slater determinants in an augmented Hilbert space involving “hidden” additional fermionic deg ...
2022Copper-Catalyzed Cyanoalkylative Aziridination of N-Sulfonyl Allylamines
Qian Wang, Jieping Zhu, Minh Tu Ha, Weisi Guo
Reaction of N-arylsulfonyl allylamines with alkyl nitriles in the presence of di-tert-butyl peroxide (DTBP) and a catalytic amount of copper salt afforded homologated aziridines in 43-86% yield. A sequence involving addition of the in situ generated cyanom ...
WILEY-V C H VERLAG GMBH2020Nuclear Quantum Effects: Fast and Accurate
Atomistic simulations are a bottom up approach that predict properties
of materials by modelling the quantum mechanical behaviour of all electrons
and nuclei present in a system. These simulations, however, routinely assume
nuclei to be classical particles ...
EPFL2020Ultrafast Photoelectron and Optical Spectroscopies of Photoinduced Processes in Molecular Systems in Solution
Investigating molecular excitations with femtosecond time resolution is of pivotal importance to understand the out-of-equilibrium processes taking place in molecular systems upon light absorption. The photochemistry of solvated species is heavily determin ...
EPFL2020To bend or not to bend, the dilemma of multiple bonds
Beyond the second row of the periodic table, the nature of the multiple bonds between the elements of the main groups remains yet elusive, and "non-classical" bonding schemes are often invoked for their description. Here, focusing on group 14, we have perf ...
ROYAL SOC CHEMISTRY2019Small Molecule Activation by Multimetallic Uranium Complexes
The development of new processes for the selective and sustainable transformation of abundant small molecules constitutes one of the major research areas in inorganic and organometallic chemistry. These molecules as CO2, CO, N2 and H2 are abundant reservoi ...
EPFL2019Supergravity with broken Lorentz invariance: theory and phenomenological consequences
We construct and study supersymmetric extension of the Einstein-aether gravitational theory. Using superfield formalism we carry out unique linearized Lorentz violating supergravity action invariant under super-gauge transformations and obtain its bosonic ...
IOP PUBLISHING LTD2019Frame (in)equivalence in quantum field theory and cosmology
We revisit the question of frame equivalence in Quantum Field Theory in the presence of gravity, a situation of relevance for theories aiming to describe the early Universe dynamics and Inflation in particular. We show that in those cases, the path integra ...
Springer2019