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Theoretical chemistry

Related publications (31)

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Related publications (31)

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Design, synthesis, reactivity, and magnetic properties of uranium based oxide and nitride complexes

Luciano Barluzzi

The activation of small molecules is a paramount challenge in modern chemistry. The use of cheap and abundant molecules such as N2, H2, CO2, or CO as energy supplies or as precursors for fine chemicals production is highly desirable. In particular, the onl ...

EPFL2021

Unravelling the structures of sodiated beta-cyclodextrin and its fragments

Thomas Rizzo, Eduardo Carrascosa Casado, Robert Paul Pellegrinelli, Ali H Abikhodr

We present cryogenic infrared spectra of sodiated beta-cyclodextrin beta-CD + Na, a common cyclic oligosaccharide, and its main dissociation products upon collision-induced dissociation (CID). We characterize the parent ions using high-resolution ion ...

2021

Invariance principles in the theory and computation of transport coefficients

Federico Grasselli

In this work, we elaborate on two recently discovered invariance principles, according to which transport coefficients are, to a large extent, independent of the microscopic definition of the densities and currents of the conserved quantities being transpo ...

2021

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

Atomistic modeling of the solid-liquid interface of metals and alloys

Edoardo Baldi

Solidification is a phase transformation of utmost importance in material science, for it largely controls materials' microstructure on which a wide range of mechanical properties depends. Almost every human artifact undergoes a transformation that leads t ...

EPFL2020

Resonant inelastic x-ray scattering study of Ca3Ru2O7

Qian Wang, Johan Juul Chang, Thorsten Schmitt, Yi Tseng, Claudia Giuseppina Fatuzzo

We present a combined oxygen K-edge x-ray absorption spectroscopy and resonant inelastic x-ray scattering (RIXS) study of the bilayer ruthenate Ca3Ru2O7. Our RIXS experiments on Ca3Ru2O7 were carried out on the overlapping planar and interplanar oxygen res ...

AMER PHYSICAL SOC2020

2-D Materials for Ultrascaled Field-Effect Transistors: One Hundred Candidates under the Ab Initio Microscope

Nicola Marzari, Davide Campi

Due to their remarkable properties, single-layer 2-D materials appear as excellent candidates to extend Moore's scaling law beyond the currently manufactured silicon FinFETs. However, the known 2-D semiconducting components, essentially transition metal di ...

AMER CHEMICAL SOC2020

Direct Observation of Aggregation-Induced Emission Mechanism

Anne-Clémence Corminboeuf, Antonio Prlj, Kun-Han Lin

The mechanism of aggregation-induced emission, which overcomes the common aggregation-caused quenching problem in organic optoelectronics, is revealed by monitoring the real time structural evolution and dynamics of electronic excited state with frequency ...

Wiley-VCH Verlag GmbH2020

Modeling biochemical reaction networks in complex intracellular environments

Daniel Robert Weilandt

Whether one aims to design treatments for diseases such as cancer or diabetes, engineer cells to produce valuable biochemicals sustainably, or to grasp the behavior of living organisms, it is essential to understand how cells react to genetic, environmenta ...

EPFL2020

Band alignment at the CaF2/Si(111) interface through advanced electronic structure calculations

Alfredo Pasquarello, Igor Reshetnyak, Thomas Bischoff

We determine the band alignment at the CaF2/Si(111) interface through various advanced electronic structure methods. This interface is experimentally well studied and serves as an ideal test case to examine the accuracy of theoretical schemes. We use both ...

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