Concept

Chimie théorique

Publications associées (143)

Polymer Lamellae as Reaction Intermediates in the Formation of Copper Nanospheres as Evidenced by In Situ X-ray Studies

Raffaella Buonsanti, Dragos-Constantin Stoian, James Richard Pankhurst, Valeria Mantella, Chethana Janardhana Gadiyar, Michal Stanislaw Strach, Kilian Frank

The classical nucleation theory (CNT) is the most common theoretical framework used to explain particle formation. However, nucleation is a complex process with reaction pathways which are often not covered by the CNT. Herein, we study the formation mechan ...

WILEY-V C H VERLAG GMBH2020

Prospects of Observing Ionic Coulomb Blockade in Artificial Ion Confinements

Aleksandra Radenovic, Andrey Chernev, Sanjin Marion

Nanofluidics encompasses a wide range of advanced approaches to study charge and mass transport at the nanoscale. Modern technologies allow us to develop and improve artificial nanofluidic platforms that confine ions in a way similar to single-ion channels ...

MDPI2020

Transferability of the SRP32-vdW specific reaction parameter functional to CHD3 dissociation on Pt(110)-(2 × 1)

Rainer Beck, Ana Gutiérrez González, Helen Jane Chadwick

Stepped transition metal surfaces, including the reconstructed Pt(110)-(2 × 1) surface, can be used to model the effect of line defects on cata- lysts. We present a combined experimental and theoretical study of CHD3 dissociation on this surface. Theoretic ...

2019

Determination and evaluation of the nonadditivity in wetting of molecularly heterogeneous surfaces

Francesco Stellacci, Michele Ceriotti, Sylvie Roke, Quy Ong Khac, Halil Ibrahim Okur, David Mark Wilkins, Zhi Luo, Anna Murello, Filip Kovacik

The interface between water and folded proteins is very complex. Proteins have "patchy" solvent-accessible areas composed of domains of varying hydrophobicity. The textbook understanding is that these domains contribute additively to interfacial properties ...

PNAS2019

Ab Initio Flexible Force Field for Metal-Organic Frameworks Using Dummy Model Coordination Bonds

Berend Smit, Seyedmohamad Moosavi, Matthew David Witman, Sudabeh Jawahery, Nakul Rampal

We present force fields developed from periodic density functional theory (DFT) calculations that can be used in classical molecular simulations to model M MOF-74 (M = Co, Fe, Mg, Mn, Ni, Zn) and its extended linker analogs. Our force fields are based on c ...

2019

HOD on Ni(111): Ab Initio molecular dynamics prediction of molecular beam experiments

Francesco Nattino

The dissociation of water on a transition-metal catalyst is a fundamental step in relevant industrial processes such as the water-gas shift reaction and steam reforming. Although many theoretical studies have been performed, quantitative agreement between ...

AMER INST PHYSICS2018

Libraries of Extremely Localized Molecular Orbitals. 3. Construction and Preliminary Assessment of the New Databanks

Benjamin André René Meyer

The fast and reliable determination of wave functions and electron densities of macromolecules has been one of the goals of theoretical chemistry for a long time, and in this context, several linear scaling techniques have been successfully devised over th ...

AMER CHEMICAL SOC2018

Cooperativity in Spin Crossover Systems. An Atomistic Perspective on the Devil's Staircase

Sergio Vela Llausi

Cooperativity is key in defining the shape (i.e., gradual, abrupt, or hysteretic) of thermally driven spin transitions in magnetic switches. Despite its importance, there is very little information on its atomistic origin, which hinders the rational design ...

AMER CHEMICAL SOC2018

Investigation of nanoparticle-protein interactions with novel methods

Ahmet Bekdemir

Advancements in novel nanomaterials present promising avenue for therapeutics and diagnosis in nanomedicine. Importantly, in these applications, nanoparticles (NPs) are almost instantly coated with a complex layer of proteins in biological environment, ter ...

EPFL2018

Constrained optimization applied to multiscale integrative modeling

Giorgio Elikem Tamo

Multiscale integrative modeling stands at the intersection between experimental and computational techniques to predict the atomistic structures of important macromolecules. In the integrative modeling process, the experimental information is often integra ...

EPFL2018

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