Publications related to A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO(+)

Learning the electronic density of states in condensed matter

Michele Ceriotti, Andrea Anelli, Chiheb Ben Mahmoud

The electronic density of states (DOS) quantifies the distribution of the energy levels that can be occupied by electrons in a quasiparticle picture and is central to modern electronic structure theory. It also underpins the computation and interpretation ...

AMER PHYSICAL SOC2020

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

Majed Chergui, Marco Grioni, Arnaud Magrez, Helmuth Berger, Philippe Bugnon, Alberto Crepaldi, Luca Moreschini, Simon Karl Moser, Gianmarco Gatti, Serhii Polishchuk

In nodal-line semimetals, linearly dispersing states form Dirac loops in the reciprocal space with a high degree of electron-hole symmetry and a reduced density of states near the Fermi level. The result is reduced electronic screening and enhanced correla ...

2020

Mechanisms of the Heterogeneously Catalyzed Reaction of CO2 Hydrogenation on Transition Metal Surfaces

Kun Zhao

Renewable energy supply and energy storage in a closed materials cycle are the urgent global challenges of the 21st century. Carbon dioxide (CO2) hydrogenation over catalysts is a method to produce synthetic fuels from renewable energy in a CO2 neutral cyc ...

EPFL2020

Deterministic and Statistical Approaches to Quantum Chemistry

Alberto Fabrizio

The field of quantum chemistry has recently undergone a series of paradigm shifts, including a boom in machine learning applications that target the electronic structure problem. Along with these technological innovations, the community continues to identi ...

EPFL2020

UV and IR Spectroscopy of Transition Metal–Crown Ether Complexes in the Gas Phase: Mn2+(benzo-15-crown-5)(H2O)0–2

Thomas Rizzo, Yoshiya Inokuchi

Ultraviolet photodissociation (UVPD) and IR–UV double-resonance spectroscopy are performed for bare and microhydrated complexes of Mn2+(benzo-15-crown-5), Mn2+(B15C5)(H2O)n (n = 0–2), under cold (∼10 K) gas-phase conditions. Density functional theory (DFT) ...

2019

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Diego José Pasquier

This thesis is dedicated to the study of various aspects of the electronic structure of two-dimensional transition metal dichalcogenides (TMDs) of chemical composition MX

_2

(where M is a transition metal atom and X= S, Se, Te), using a combination of \te ...

EPFL2019

Synthesis and Application of Transition Metal Oxides as Oxygen Evolution Catalysts

Laurent Liardet

Nowadays, mankind is facing an important energy challenge. Depletion in fossil fuels reserves and increasing energy demand, coupled with the problematic greenhouse effect induced by massive anthropogenic release of carbon dioxide into the atmosphere, are d ...

EPFL2019

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Jeremy Samuel Arey, Peter Rudolf Tentscher, Daniela Trogolo

Reactions with ozone transform organic and inorganic molecules in water treatment systems as well as in atmospheric chemistry, either in the aqueous phase, at gas/particle interfaces, or in the gas phase. Computed thermokinetic data can be used to estimate ...

AMER CHEMICAL SOC2019

Phonon origin and lattice evolution in charge density wave states

Helmuth Berger

Metallic transition metal dichalcogenides, such as tantalum diselenide (TaSe2), display quantum correlated phenomena of superconductivity and charge density waves (CDWs) at low temperatures. Here, the photophysics of 2H-TaSe2 during CDW transitions is reve ...

AMER PHYSICAL SOC2019

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

Jógvan Magnus Olsen, Pablo Jonas Baudin

The cluster perturbation series, CPS(D), for coupled cluster singles and doubles excitation energies is considered. It is demonstrated that the second-order model CPS(D-2) is identical to the configuration interaction singles with perturbative doubles, CIS ...

AMER INST PHYSICS2019

A self-consistent Hubbard U density-functional theory approach to the addition-elimination reactions of hydrocarbons on bare FeO(+)

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Learning the electronic density of states in condensed matter

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

Mechanisms of the Heterogeneously Catalyzed Reaction of CO2 Hydrogenation on Transition Metal Surfaces

Deterministic and Statistical Approaches to Quantum Chemistry

UV and IR Spectroscopy of Transition Metal–Crown Ether Complexes in the Gas Phase: Mn2+(benzo-15-crown-5)(H2O)0–2

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Synthesis and Application of Transition Metal Oxides as Oxygen Evolution Catalysts

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

Phonon origin and lattice evolution in charge density wave states

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

Light-Induced Renormalization of the Dirac Quasiparticles in the Nodal-Line Semimetal ZrSiSe

Synthesis and Application of Transition Metal Oxides as Oxygen Evolution Catalysts

Learning the electronic density of states in condensed matter

Deterministic and Statistical Approaches to Quantum Chemistry

Crystalline and correlated phases in two-dimensional transition metal dichalcogenides

Mechanisms of the Heterogeneously Catalyzed Reaction of CO2 Hydrogenation on Transition Metal Surfaces

Gas-Phase Ozone Reactions with a Structurally Diverse Set of Molecules: Barrier Heights and Reaction Energies Evaluated by Coupled Cluster and Density Functional Theory Calculations

UV and IR Spectroscopy of Transition Metal–Crown Ether Complexes in the Gas Phase: Mn2+(benzo-15-crown-5)(H2O)0–2

Cluster perturbation theory. III. Perturbation series for coupled cluster singles and doubles excitation energies

Phonon origin and lattice evolution in charge density wave states