Publications associées à Chimie théorique

Optical imaging of surface chemistry and dynamics in confinement

Sylvie Roke, Carlos Alberto Macias Romero, Halil Ibrahim Okur, Igor Nahálka

We imaged the interfacial structure and dynamics of water in a microscopically confined geometry in three dimensions and on millisecond time scales with a 3D structurally illuminated wide-field second harmonic microscope. Image contrast reports on the orie ...

American Association for the Advancement of Science2017

Charge migration and charge transfer in molecular systems

Majed Chergui, Ursula Röthlisberger, Jacques-Edouard Moser, Andrea Cannizzo, Natalie Renuka Banerji, Joël Teuscher, Christopher Alexander Arrell, Pablo Lopez Tarifa, Elisa Liberatore

The transfer of charge at the molecular level plays a fundamental role in many areas of chemistry, physics, biology and materials science. Today, more than 60 years after the seminal work of R. A. Marcus, charge transfer is still a very active field of res ...

2017

Found in translation: Quantum chemical tools for grasping non-covalent interactions

Ewa Maria Pastorczak

Today's quantum chemistry methods are extremely powerful but rely upon complex quantities such as the massively multidimensional wave function or even the simpler electron density. Consequently, chemical insight and a chemist's intuition are often lost in ...

Amer Inst Physics2017

High-energy electronic interaction in the 3d band of high-temperature iron-based superconductors

Maryna Viazovska, Helmuth Berger

One of the most unique and robust experimental facts about iron-based superconductors is the renormalization of the electronic band dispersion by factor of 3 and more near the Fermi level. Obviously related to the electron pairing, this prominent deviation ...

Amer Physical Soc2017

Atomic-scale structure of the glassy Ge2Sb2Te5 phase change material: A quantitative assessment via first-principles molecular dynamics

Assil Bouzid, Carlo Massobrio

The amorphous structure of the phase change material Ge2Sb2Te5 (GST) has been the object of controversial structural models. By employing first-principles molecular dynamics within density functional theory, we are able to obtain quantitative agreement wit ...

Amer Physical Soc2017

Simulation and Theory of Antibody Binding to Crowded Antigen-Covered Surfaces

Paolo De Los Rios, Giuseppe Foffi, Francesco Piazza

In this paper we introduce a fully flexible coarse-grained model of immunoglobulin G (IgG) antibodies parametrized directly on cryo-EM data and simulate the binding dynamics of many IgGs to antigens adsorbed on a surface at increasing densities. Moreover, ...

Public Library Science2016

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

We determine and compare structural, dynamical, and electronic properties of liquid water at near ambient conditions through density-functional molecular dynamics simulations, when using either plane-wave or atomic-orbital basis sets. In both frameworks, t ...

Amer Chemical Soc2016

Prediction of logP for Pt(II) and Pt(IV) complexes: Comparison of statistical and quantum-chemistry based approaches

Hristo Plamenov Varbanov

The octanol/water partition coefficient, logP, is one of the most important physico-chemical parameters for the development of new metal-based anticancer drugs with improved pharmacokinetic properties. This study addresses an issue with the absence of publ ...

Elsevier Science Inc2016

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Chimie théorique

Optical imaging of surface chemistry and dynamics in confinement

Charge migration and charge transfer in molecular systems

Found in translation: Quantum chemical tools for grasping non-covalent interactions

High-energy electronic interaction in the 3d band of high-temperature iron-based superconductors

Quantifying Electronic Phenomena in Organic Chromophores

Tuning the stacking behaviour of a 2D covalent organic framework through non-covalent interactions

Atomic-scale structure of the glassy Ge2Sb2Te5 phase change material: A quantitative assessment via first-principles molecular dynamics

Simulation and Theory of Antibody Binding to Crowded Antigen-Covered Surfaces

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

Prediction of logP for Pt(II) and Pt(IV) complexes: Comparison of statistical and quantum-chemistry based approaches

Graph Chatbot

Chattez avec Graph Search

Optical imaging of surface chemistry and dynamics in confinement

Found in translation: Quantum chemical tools for grasping non-covalent interactions

High-energy electronic interaction in the 3d band of high-temperature iron-based superconductors

Tuning the stacking behaviour of a 2D covalent organic framework through non-covalent interactions

Quantifying Electronic Phenomena in Organic Chromophores

Simulation and Theory of Antibody Binding to Crowded Antigen-Covered Surfaces

Liquid Water through Density-Functional Molecular Dynamics: Plane-Wave vs Atomic-Orbital Basis Sets

Prediction of logP for Pt(II) and Pt(IV) complexes: Comparison of statistical and quantum-chemistry based approaches

Charge migration and charge transfer in molecular systems

Atomic-scale structure of the glassy Ge2Sb2Te5 phase change material: A quantitative assessment via first-principles molecular dynamics