Publications related to Ab initio quantum chemistry methods

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Samuel Poncé, Feliciano Giustino

One of the fundamental properties of semiconductors is their ability to support highly tunable electric currents in the presence of electric fields or carrier concentration gradients. These properties are described by transport coefficients such as electro ...

IOP PUBLISHING LTD2020

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

Gas-sieving zeolitic membranes fabricated by condensation of precursor nanosheets

Michele Ceriotti, Kumar Varoon Agrawal, Luis Francisco Villalobos Vazquez de la Parra, Mostapha Dakhchoune, Claudia Esther Avalos, Rocio Semino Barbaresi, Yu Han

The synthesis of molecular-sieving zeolitic membranes by the assembly of building blocks, avoiding the hydrothermal treatment, is highly desired to improve reproducibility and scalability. Here we report exfoliation of the sodalite precursor RUB-15 into cr ...

NATURE RESEARCH2020

Preferential out-of-plane conduction and quasi-one-dimensional electronic states in layered 1T-TaS2

László Forró, Alla Arakcheeva, Luka Ciric, Helmuth Berger, Philip Johannes Walter Moll, Ana Akrap, Andrea Pisoni, Konstantin Semeniuk

Layered transition metal dichalcogenides (TMDs) are commonly classified as quasi-two-dimensional materials, meaning that their electronic structure closely resembles that of an individual layer, which results in resistivity anisotropies reaching thousands. ...

2020

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

Ksenia Briling, Alberto Fabrizio, Andrea Grisafi

Machine-learning in quantum chemistry is currently booming, with reported applications spanning all molecular properties from simple atomization energies to complex mathematical objects such as the many-body wavefunction. Due to its central role in density ...

2020

Ultrafast Intersystem Crossing and Structural Dynamics of [Pt(ppy)(mu-(t)Bu(2)pz)](2)

Majed Chergui, Lars-Hendrik Mewes, Rebecca Ann Ingle

Intersystem crossing (ISC) rates of transition-metal complexes are determined by the complex interplay of a molecule's electronic and structural dynamics. To broaden our understanding of these key factors, we investigate the case of the prototypical d(8)-d ...

AMER CHEMICAL SOC2020

A Calculation Method for Interconnected Timber Elements Using Wood-Wood Connections

Yves Weinand, Julien Gamerro, Jean-François Bocquet

Wood-wood connections, widely used in the past, have been progressively replaced by steel fasteners in timber constructions. Currently, they can be manufactured and implemented more efficiently thanks to digital fabrication techniques. In addition, with th ...

2020

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

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

Alfredo Pasquarello, Oleg Yazyev

Combining experimental and ab initio core-level photoelectron spectroscopy (periodic DFT and quantum chemistry calculations), we elucidated how ammonia molecules bond to the hydroxyls of the (H,OH)-Si(001) model surface at a temperature of 130 K. Indeed, t ...

AMER CHEMICAL SOC2020

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Ab initio quantum chemistry methods

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Modern quantum chemistry with [Open]Molcas

Low-energy excitations in type-II Weyl semimetal T-d-MoTe2 evidenced through optical conductivity

Gas-sieving zeolitic membranes fabricated by condensation of precursor nanosheets

Preferential out-of-plane conduction and quasi-one-dimensional electronic states in layered 1T-TaS2

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

Ultrafast Intersystem Crossing and Structural Dynamics of [Pt(ppy)(mu-(t)Bu(2)pz)](2)

A Calculation Method for Interconnected Timber Elements Using Wood-Wood Connections

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

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy

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Chat with Graph Search

Learning (from) the Electron Density: Transferability, Conformational and Chemical Diversity

Preferential out-of-plane conduction and quasi-one-dimensional electronic states in layered 1T-TaS2

First-principles calculations of charge carrier mobility and conductivity in bulk semiconductors and two-dimensional materials

Modern quantum chemistry with [Open]Molcas

Low-energy excitations in type-II Weyl semimetal T-d-MoTe2 evidenced through optical conductivity

Gas-sieving zeolitic membranes fabricated by condensation of precursor nanosheets

A Calculation Method for Interconnected Timber Elements Using Wood-Wood Connections

Ultrafast Intersystem Crossing and Structural Dynamics of [Pt(ppy)(mu-(t)Bu(2)pz)](2)

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

Hydrogen Bonding of Ammonia with (H,OH)-Si(001) Revealed by Experimental and Ab Initio Photoelectron Spectroscopy