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Publications associées (31)

Modern quantum chemistry with [Open]Molcas

Francesco Aquilante

MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree-Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive o ...

AMER INST PHYSICS2020

Optical absorption properties of metal-organic frameworks: solid stateversusmolecular perspective

Berend Smit, Ivano Tavernelli, Anne-Clémence Corminboeuf, Maria Fumanal Quintana

The vast chemical space of metal and ligand combinations in Transition Metal Complexes (TMCs) gives rise to a rich variety of electronic excited states with local and non-local character such as intra-ligand (IL), metal-centered (MC), metal-to-ligand (MLCT ...

2020

Oxidation States, Thouless' Pumps, and Nontrivial Ionic Transport in Nonstoichiometric Electrolytes

Federico Grasselli

Thouless' quantization of adiabatic particle transport permits one to associate an integer topological charge with each atom of an electronically gapped material. If these charges are additive and independent of atomic positions, they provide a rigorous de ...

American Physical Society2020

Preparation and Decay of a Single Quantum of Vibration at Ambient Conditions

Christophe Marcel Georges Galland, Vivishek Sudhir, Mitchell David Anderson, Kilian Robert Seibold, Nils Kipfer, Santiago Tarrago Velez

A single quantum of excitation of a mechanical oscillator is a textbook example of the principles of quantum physics. But mechanical oscillators, despite their pervasive presence in nature and modem technology, do not genetically exist in an excited Fock s ...

American Physical Society2019

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

Basic gestalt laws cannot explain uncrowding

Michael Herzog, Oh-Hyeon Choung, Einat Rashal

Visual crowding is the inability to perceive elements within clutter. Traditional crowding models, such as pooling, predict that performance deteriorates when flankers are added. However, this prediction has been disproved. For example, performance was fou ...

SAGE PUBLICATIONS LTD2019

Solute/screw dislocation interaction energy parameter for strengthening in bcc dilute to high entropy alloys

William Curtin, Francesco Maresca, Alireza Ghafarollahi

Strengthening, i.e. increased stress required to move a dislocation, in dilute or complex alloys arises from the totality of the interaction energies between the solutes and an individual dislocation. Prevailing theories for strengthening in bcc alloys con ...

IOP PUBLISHING LTD2019

Atomistic-continuum coupling of random alloys

William Curtin, Till Junge, Shankha Nag

Random alloys are multicomponent systems where the atomic type on each lattice site is independent of the atom types on any other lattice site. The fluctuations in local atomic configurations inherent to the random alloy prevents the accurate application o ...

IOP PUBLISHING LTD2019

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

Nicola Marzari, Oliviero Andreussi, Francesco Nattino

Standard flavors of density-functional theory (DFT) calculations are known to fail in describing anions, due to large self-interaction errors. The problem may be circumvented using localized basis sets of reduced size, leaving no variational flexibility fo ...

AMER CHEMICAL SOC2019

Gate-tunable Scanning Tunneling Microscope as a tool for performing single-molecule chemistry

Shai Mangel

The atomic level understanding and control of the electron transport has important advantages for many applications, such as molecular electronics, solar cells and sensors. The target of my Ph.D. work is to investigate electronic and chemical properties of ...

EPFL2019

How Do London Dispersion Interactions Impact the Photochemical Processes of Molecular Switches?

Anne-Clémence Corminboeuf, Alberto Fabrizio

In the last two decades, linear-response time-dependent density functional theory (LR-TDDFT) has become one of the most widely used approaches for the computation of the excited-state properties of atoms and molecules. Despite its success in describing the ...

2018

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