99 citations · 411 across the 9 of their papers we have counts for
9 papers
Giant proton transmembrane transport through sulfophenylated graphene in a direct methanol fuel cell
Weizhe Zhang, Max Makurat, Xue Liu +21
An ideal proton exchange membrane should only permeate protons and be leak tight for fuels. Graphene is impermeable to water and poorly conducting to protons. Here, we chemically f…
Analytical nonadiabatic couplings and gradients within the state-averaged orbital-optimized variational quantum eigensolver
Saad Yalouz, Emiel Koridon, Bruno Senjean +3
In this work, we introduce several technical and analytical extensions to our recent state-averaged orbital-optimized variational quantum eigensolver (SA-OO-VQE) algorithm (see Ref…
Orbital transformations to reduce the 1-norm of the electronic structure Hamiltonian for quantum computing applications
Emiel Koridon, Saad Yalouz, Bruno Senjean +3
Reducing the complexity of quantum algorithms to treat quantum chemistry problems is essential to demonstrate an eventual quantum advantage of Noisy-Intermediate Scale Quantum (NIS…
A state-averaged orbital-optimized hybrid quantum-classical algorithm for a democratic description of ground and excited states
Saad Yalouz, Bruno Senjean, Jakob Günther +3
In the Noisy Intermediate-Scale Quantum (NISQ) era, solving the electronic structure problem from chemistry is considered as the "killer application" for near-term quantum devices.…
Calculating energy derivatives for quantum chemistry on a quantum computer
T. E. O'Brien, B. Senjean, R. Sagastizabal +5
Modeling chemical reactions and complicated molecular systems has been proposed as the `killer application' of a future quantum computer. Accurate calculations of derivatives of mo…
Design and synthesis of aromatic molecules for probing electric-fields at the nanoscale
Sanli Faez, Nico R. Verhart, Marios Markoulides +3
We propose using halogenated organic dyes as nanoprobes for electric field and show their greatly enhanced Stark coefficients using density functional theory (DFT) calculations. We…
Excitations in photoactive molecules from quantum Monte Carlo
Friedemann Schautz, Francesco Buda, Claudia Filippi
Despite significant advances in electronic structure methods for the treatment of excited states, attaining an accurate description of the photoinduced processes in photoactive bio…
Spontaneous formation and stability of small GaP fullerenes
V. Tozzini, F. Buda, A. Fasolino
We report the spontaneous formation of a GaP fullerene cage in ab-initio Molecular Dynamics simulations starting from a bulk fragment. A systematic study of the geometric and elect…
Ab-initio Molecular Dynamics study of electronic and optical properties of silicon quantum wires: Orientational Effects
A. M. Saitta, F. Buda, G. Fiumara +1
We analyze the influence of spatial orientation on the optical response of hydrogenated silicon quantum wires. The results are relevant for the interpretation of the optical proper…