Publications related to Cooperative promotion of electroreduction of CO to <i>n</i>-propanol by *CO enrichment and proton regulation

Related publications (21)

Lagnet: Better Electron Density Prediction for Lcao-based Data and Drug-like Substances

The electron density is an important object in quantum chemistry that is crucial for many downstream tasks in drug design. Recent deep learning approaches predict the electron density around a molecule from atom types and atom positions. Most of these meth ...

BMC2025

Dynamics of K2Ni2(SO4)3 governed by proximity to a 3D spin liquid model

Henrik Moodysson Rønnow, Arnaud Magrez, Ivica Zivkovic, Jian Rui Soh, Aman Sharma, Virgile Yves Favre

Quantum spin liquids (QSLs) have become a key area of research in magnetism due to their remarkable properties, such as long-range entanglement, fractional excitations, and topologically protected phenomena. Recently, the search for QSLs has expanded into ...

Nature Research2024

The energy landscape of magnetic materials

Nicola Marzari, Louis Maurice Ponet, Enrico Di Lucente

Magnetic materials can display many solutions to the electronic-structure problem, corresponding to different local or global minima of the energy functional. In Hartree-Fock or density-functional theory different single-determinant solutions lead to diffe ...

2024

Electronic Excited States from Physically Constrained Machine Learning

Michele Ceriotti, Jigyasa Nigam, Divya Suman

Data-driven techniques are increasingly used to replace electronic-structure calculations of matter. In this context, a relevant question is whether machine learning (ML) should be applied directly to predict the desired properties or combined explicitly w ...

2024

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Ursula Röthlisberger, Martin Peter Bircher, Justin Villard

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

Amer Chemical Soc2023

Pivotal Role of Intersite Hubbard Interactions in Fe-Doped alpha-MnO2

Iurii Timrov

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped alpha-MnO2 using density-functional theory with extended Hubbard functionals. The onsite U and intersite V Hubbard parameters ar ...

AMER CHEMICAL SOC2022

Connector theory for reusing model results to determine materials properties

Marco Vanzini

The success of Density Functional Theory (DFT) is partly due to that of simple approximations, such as the Local Density Approximation (LDA), which uses results of a model, the homogeneous electron gas, to simulate exchange-correlation effects in real mate ...

NATURE PORTFOLIO2022

Tailoring Morphology and Elemental Distribution of Cu-In Nanocrystals via Galvanic Replacement

Raffaella Buonsanti, Emad Oveisi, Pascal Alexander Schouwink, Laia Castilla Amorós, Valery Okatenko

The compositional and structural diversity of bimetallic nanocrystals (NCs) provides a superior tunability of their physico-chemical properties, making them attractive for a variety of applications, including sensing and catalysis. Nevertheless, the manipu ...

AMER CHEMICAL SOC2022

Fabrication and applications of AuAg alloy metasurfaces and hybrid metal dielectric nanoantennas

Debdatta Ray

The most prevalent materials used in the field of plasmonics are Au and Ag. However, for the past few years, the plasmonic community has also been looking for alternative materials that have lower losses than Au and higher stability than Ag. This thesis is ...

EPFL2021

Computational studies for the description of electronic and optical properties for photocatalysis in Metal Organic Frameworks

Andres Adolfo Ortega Guerrero

Metal-organic frameworks(MOFs) are promising materials for photocatalytic applications. MOFs modular and porosity structure provides a platform to assemble photo-active and catalytic-sites building block units that can offer unique photo-physics. This feat ...

EPFL2021

Copper-catalyzed transformations of carboradicals generated by electrochemical and photochemical methods: oxidative amination and polyfluoroarylation

Xiangli Yi

Organic radicals are highly active species that can undergo various transformations. Electrochemistry and photochemistry are efficient methods for the generation of these species of high energy, through single electron transfer processes under mild conditi ...

EPFL2021

ONETEP plus TOSCAM: Uniting Dynamical Mean Field Theory and Linear-Scaling Density Functional Theory

Cédric Weber, Edward Baxter Linscott

We introduce the unification of dynamical mean field theory (DMFT) and linear-scaling density functional theory (DFT), as recently implemented in ONETEP, a linear-scaling DFT package, and TOSCAM, a DMFT toolbox. This code can account for strongly correlate ...

2020

Role of a higher-dimensional interaction in stabilizing charge density waves in quasi-one-dimensional NbSe3 revealed by angle-resolved photoemission spectroscopy

Helmuth Berger, Christophe Berthod

We revisit charge density wave (CDW) behavior in the archetypal quasi-one-dimensional (quasi-1D) material NbSe3 by high-resolution angle-resolved photoemission spectroscopy measurements utilizing a microfocused laser with a photon energy of 6.3 eV. We pres ...

2020

SrCu2(BO3)(2) under pressure: A first-principles study

Frédéric Mila

Using density-functional theory (DFT) band-structure calculations, we study the crystal structure, lattice dynamics, and magnetic interactions in the Shastry-Sutherland magnet SrCu2(BO3)(2) under pressure, concentrating on experimentally relevant pressures ...

2020

Machine learning for metallurgy I. A neural-network potential for Al-Cu

William Curtin, Daniel John Gilles Marchand, Albert Johann Glensk, Abhinav Jain

High-strength metal alloys achieve their performance via careful control of precipitates and solutes. The nucleation, growth, and kinetics of precipitation, and the resulting mechanical properties, are inherently atomic scale phenomena, particularly during ...

2020

Zinc Phthalocyanine Conjugated Dimers as Efficient Dopant-Free Hole Transporting Materials in Perovskite Solar Cells

Ulf Anders Hagfeldt, Felix Thomas Eickemeyer, Bowen Yang, Brian Irving Carlsen, Kazuteru Nonomura, Marco Alejandro Ruiz Preciado, Natalie Flores Diaz

Four ZnPc-dimers with 2,5-thienyl (ZnPc-th-ZnPc 1), 2,7-fluorenyl (ZnPc-flu-ZnPc 2), 3,6-bisthienylldiketopyrrolopyrrole (ZnPc-DPP-ZnPc 3) and 1,4-phenyl (ZnPc-p-ZnPc 4) bridges have been studied as dopant-free hole transporting materials (HTMs) in perovsk ...

WILEY-V C H VERLAG GMBH2020

Accurate optical spectra through time-dependent density functional theory based on screening-dependent hybrid functionals

Alfredo Pasquarello

We investigate optical absorption spectra obtained through time-dependent density functional theory (TD-DFT) based on nonempirical hybrid functionals that are designed to correctly reproduce the dielectric function. The comparison with state-of-the-art GW ...

2020

Segregation of Nickel/Iron Bimetallic Particles from Lanthanum Doped Strontium Titanates to Improve Sulfur Stability of Solid Oxide Fuel Cell Anodes

Oliver Kröcher, Davide Ferri, Patrick Simon Steiger

Perovskite derived Ni catalysts offer the remarkable benefit of regeneration after catalyst poisoning or Ni particle growth through the reversible segregation of Ni from the perovskite-type oxide host. Although this property allows for repeated catalyst re ...

2019

Ab initio thermodynamics of liquid and solid water

Michele Ceriotti, Bingqing Cheng, Edgar Albert Engel

Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic fluctuations, and proto ...

National Academy of Sciences2019

Manganese-mediated reductive amidation of esters with nitroarenes

Xile Hu, Peng Wang, Chi Wai Cheung, Ning Shen

Amides are ubiquitous molecules in nature and in synthetic chemistry. Here we report a convenient and efficient method to synthesize N-aryl amides via amidation of esters with nitroarenes. In the presence of manganese metal, this amidation proceeded smooth ...

ROYAL SOC CHEMISTRY2019