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Gaussian

Publications associées (32)

Multiphysics model for assessing photoelectrochemical phenomena under concentrated irradiation

Sophia Haussener, Isaac Thomas Holmes-Gentle, Franky Esteban Bedoya Lora

A multiphysics model was developed for a photoelectrochemical (PEC) cell at the device level to simulate water splitting operating under concentrated irradiation (between 50 to 600 kW m−2). The 2D model couples charge, heat, mass, photon, and momentum tran ...

2023

Characterization and prediction of peptide structures on inorganic surfaces

Dmitrii Maksimov

Interfaces between peptides and metallic surfaces are the subject of great interest for possible use in technological and medicinal applications, mainly since organic systems present an extensive range of functionalities, are abundant, cheap, and exhibit l ...

EPFL2022

Colloidal-ALD-Grown Core/Shell CdSe/CdS Nanoplatelets as Seen by DNP Enhanced PASS-PIETA NMR Spectroscopy

David Lyndon Emsley, Laura Piveteau, Brennan James Walder

Ligand exchange and CdS shell growth onto colloidal CdSe nanoplatelets (NPLs) using colloidal atomic layer deposition (c-ALD) were investigated by solid-state nuclear magnetic resonance (NMR) experiments, in particular, dynamic nuclear polarization (DNP) e ...

2020

Theoretical Investigation of the Electronic Structure and Magnetic Properties of Oxo-Bridged Uranyl(V) Dinuclear and Trinuclear Complexes

Marinella Mazzanti

The uranyl(V) complexes UO2(dbm)(2)K(18C6) (dbm = dibenzoylmethanate) and UO2(L)(L = 2-(4-tolyl)-1,3-bis(quinolyl)malondiiminate), exhibiting diamond-shaped U2O2 and triangular-shaped U3O3 cores respectively with 5f(1)-5f(1 )and 5f(1)-5f(1)-5f(1) ...

AMER CHEMICAL SOC2019

Chemical shifts in molecular solids by machine learning

David Lyndon Emsley, Michele Ceriotti, Albert Hofstetter, Félix Benedito Clément Musil, Sandip De, Federico Maria Paruzzo

Due to their strong dependence on local atonic environments, NMR chemical shifts are among the most powerful tools for strucutre elucidation of powdered solids or amorphous materials. Unfortunately, using them for structure determination depends on the abi ...

2018

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory

Ursula Röthlisberger, Ivano Tavernelli, Sara Bonella, Basile Curchod, Mohammadhassan Valadan

We present a detailed study of the excited state properties of 5-benzyluracil (5BU) in the gas phase and in implicit solvent using different electronic structure approaches ranging from time-dependent density functional theory in the linear response regime ...

2017

Statistical physics approaches to subnetwork dynamics in biochemical systems

Barbara Bravi

We apply a Gaussian variational approximation to model reduction in large biochemical networks of unary and binary reactions. We focus on a small subset of variables (subnetwork) of interest, e.g. because they are accessible experimentally, embedded in a l ...

Iop Publishing Ltd2017

Columnar self-assembly of N,N ',N ''-trihexylbenzene-1,3,5-tricarboxamides investigated by means of NMR spectroscopy and computational methods in solution and the solid state

Diego Carnevale, Mathieu Baudin

The columnar self-assembly resulting from units of N, N', N"-trihexylbenzene-1,3,5-tricarboxamide is investigated in solution and the solid state by means of NMR spectroscopy. A parallel computational study utilizing both semiempirical and DFT methods allo ...

Royal Soc Chemistry2017

Accurate and Inexpensive Prediction of the Color Optical Properties of Anthocyanins in Solution

Iurii Timrov

The simulation of the color optical properties of molecular dyes in liquid solution requires the calculation of time evolution of the solute absorption spectra fluctuating in the solvent at finite temperature. Time-averaged spectra can be directly evaluate ...

Amer Chemical Soc2015

Accuracy of Protein Embedding Potentials: An Analysis in Terms of Electrostatic Potentials

Quantum-mechanical embedding methods have in recent years gained significant interest and may now be applied to predict a wide range of molecular properties calculated at different levels of theory. To reach a high level of accuracy in embedding methods, b ...

Amer Chemical Soc2015

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