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Related publications (30)

Gas phase infrared spectra from quasi-classical Kubo time correlation functions

Sara Bonella

We generalise the recently developed phase integration method (PIM) to obtain a computable approximation of the Kubo expression for quantum time correlation functions. Our scheme combines exact sampling of the quantum thermal density with classical dynamic ...

Taylor & Francis2015

Muscle Moment-Arms: A Key Element in Muscle-Force Estimation

Alexandre Terrier, Philippe Müllhaupt, Alain Farron, Christoph Anselm Engelhardt, David Ingram

A clear and rigorous definition of muscle moment-arms in the context of musculoskeletal systems modelling is presented, using classical mechanics and screw theory. The definition provides an alternative to the tendon excursion method, which can lead to inc ...

Taylor & Francis2015

Accelerating quantum instanton calculations of the kinetic isotope effects

Jiri Vanicek, Konstantin Karandashev

Path integral implementation of the quantum instanton approximation currently belongs among the most accurate methods for computing quantum rate constants and kinetic isotope effects, but its use has been limited due to the rather high computational cost. ...

American Institute of Physics2015

Assessment of phase-field-crystal concepts using long-time molecular dynamics

William Curtin, Kristopher Learion Baker

The ability of the phase-field-crystal (PFC) model to quantitatively predict atomistic defect structures in crystalline solids is addressed. First, general aspects of the PFC model are discussed within the context of obtaining quantitative results in solid ...

American Physical Society2015

Cyclic Hypervalent Iodine Reagents and Pd-Catalysis : Asymmetric Synthesis of α-Alkynyl and α-Azido Carbonyl Compounds

Maria Victoria Vita

Developing new strategies and methods to explore new dimensions of the chemical space represents an important goal for organic chemists. One particular synthetic approach that emerged in the last decades is Umpolung: the normal polarity of chemical functio ...

EPFL2015

Semiclassical evidence of columnar order in the fully frustrated transverse-field Ising model on the square lattice

Frédéric Mila, Tommaso Coletta

We investigate the zero-temperature phase diagram of the fully frustrated transverse-field Ising model on the square lattice both in the classical limit and in the presence of quantum fluctuations. At the classical level (the limit of infinite spin S), we ...

2014

Heralded Single-Phonon Preparation, Storage, and Readout in Cavity Optomechanics

Tobias Kippenberg, Christophe Marcel Georges Galland, Nicolas Gisin, Nicolas Piro Mastracchio

We show how to use the radiation pressure optomechanical coupling between a mechanical oscillator and an optical cavity field to generate in a heralded way a single quantum of mechanical motion (a Fock state). Starting with the oscillator close to its grou ...

American Physical Society2014

Nonadiabatic Molecular Dynamics Based on Trajectories

Ivano Tavernelli, Basile Curchod, Marine Eva Fedora Bouduban

Performing molecular dynamics in electronically excited states requires the inclusion of nonadiabatic effects to properly describe phenomena beyond the Born-Oppenheimer approximation. This article provides a survey of selected nonadiabatic methods based on ...

MDPI AG2014

Spectral series of the Schrodinger operator with delta-potential on a three-dimensional spherically symmetric manifold

Tudor Ratiu

The spectral series of the Schrodinger operator with a delta-potential on a threedimensional compact spherically symmetric manifold in the semiclassical limit as h -> 0 are described. ...

Springer US2013

On trajectory-based nonadiabatic dynamics: Bohmian dynamics versus trajectory surface hopping

Ivano Tavernelli, Basile Curchod

In this work, we present a complete derivation of the NonAdiabatic Bohmian DYnamics (NABDY) equations of motion. This approach naturally emerges from a transformation of the molecular time-dependent Schrodinger equation in the adiabatic representation of t ...

Amer Inst Physics2013

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