Publication

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Publications associées (312)

Solvation of Palladium Clusters in an Ionic Liquid: A QM/MM Molecular Dynamics Study

The mechanism of solvation and stabilization of palladium nanoparticles in the 1,3-dimethylimidazolium tetrafluoroborate ionic liquid (IL) has been studied using a combination of density functional theory and molecular dynamics (MD) simulations-with hybrid ...

Amer Chemical Soc2016

Hydrocarbon adsorption in an aqueous environment: A computational study of alkyls on Cu(111)

Oliviero Andreussi

Hydrocarbon chains are important intermediates in various aqueous-phase surface processes, such as CO2 electroreduction, aqueous Fischer-Tropsch synthesis, and aqueous phase reforming of biomass-derived molecules. Further, the interaction between water and ...

American Institute of Physics2016

Energetics and thermodynamics of α-iron from first-principles and machine-learning potentials

Daniele Dragoni

Iron is a material of fundamental importance in the industrial and economic processes of our society as it is the major constituent of steels. With advances in computational science, much progress has been made in the understanding of the microscopic mecha ...

EPFL2016

High order path integrals made easy

Michele Ceriotti, Venkat Kapil

The precise description of quantum nuclear fluctuations in atomistic modelling is possible by employing path integral techniques, which involve a considerable computational overhead due to the need of simulating multiple replicas of the system. Many approa ...

American Institute of Physics2016

Quantum Chemical Study of the Water Exchange Mechanism of the Americyl(VI) Aqua Ion

François Rotzinger, Alberto Fabrizio

The water exchange reaction of the americyl(VI) aqua ion was investigated with quantum chemical methods, density functional theory (DFT), and wave function theory (WFT). Associative and dissociative substitution mechanisms were studied, whereby DFT produce ...

American Chemical Society2016

Nuclear Quantum Effects in H+ and OH- Diffusion along Confined Water Wires

Michele Ceriotti, Mariana Rossi Carvalho

The diffusion of protons and hydroxide ions along water wires provides an efficient mechanism for charge transport that is exploited by biological membrane channels and shows promise for technological applications such as fuel cells. However, what is lacki ...

Amer Chemical Soc2016

Anharmonic and Quantum Fluctuations in Molecular Crystals: A First-Principles Study of the Stability of Paracetamol

Michele Ceriotti, Mariana Rossi Carvalho, Piero Gasparotto

Molecular crystals often exist in multiple competing polymorphs, showing significantly different physicochemical properties. Computational crystal structure prediction is key to interpret and guide the search for the most stable or useful form, a real chal ...

2016

Open-ended response theory with polarizable embedding: multiphoton absorption in biomolecular systems

We present the theory and implementation of an open-ended framework for electric response properties at the level of Hartree-Fock and Kohn-Sham density functional theory that includes effects from the molecular environment modeled by the polarizable embedd ...

Royal Soc Chemistry2016

Force Field Development from Periodic Density Functional Theory Calculations for Gas Separation Applications Using Metal-Organic Frameworks

Berend Smit, Rocio Mercado, Yongjin Lee, Miguel Gonzalez

We present accurate force fields developed from density functional theory (DFT) calculations with periodic boundary conditions for use in molecular simulations involving M-2(dobdc) (M-MOF-74; dobdc(4-) = 2,5-dioxidobenzenedicarboxylate; M = Mg, Mn, Fe, Co, ...

American Chemical Society2016

Beyond Static Structures: Putting Forth REMD as a Tool to Solve Problems in Computational Organic Chemistry

Michele Ceriotti, Matthew Wodrich, Riccardo Petraglia, Adrien Georges Nicolai

Computational studies of organic systems are frequently limited to static pictures that closely align with textbook style presentations of reaction mechanisms and isomerization processes. Of course, in reality chemical systems are dynamic entities where a ...

Wiley-Blackwell2016

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