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Iterative Unbiasing of Quasi-Equilibrium Sampling

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Free energy methods in coupled electron ion Monte Carlo

Elisa Liberatore

Recent progress in simulation methodologies and in computer power allow first-principles simulations of condensed systems with Born–Oppenheimer electronic energies obtained by quantum Monte Carlo methods. Computing free energies and therefore getting a qua ...

Taylor & Francis2011

Ultrafast Optical and X-ray Absorption Studies of Solvation Dynamics

Van Thai Pham

Solvation dynamics, the process of solvent reorganization upon electronic excitation of a solute, is central to our understanding chemical reactions in liquid phase. Ultrafast optical studies of solvation dynamics have so far been carried out on polyatomic ...

EPFL2010

Ultrafast Structural Phase Transition Driven by Photoinduced Melting of Charge and Orbital Order

Paul Beaud

We use femtosecond x-ray diffraction to probe directly the structural dynamics of a charge ordered and orbitally ordered thin film of La0.42Ca0.58MnO3 initiated by an ultrafast optical pulse. At low excitation fluences we observe the displacive excitation ...

American Physical Society2009

Calibration from statistical properties of the visual world

What does a blind entity need in order to determine the geometry of the set of photocells that it carries through a changing lightfield? In this paper, we show that very crude knowledge of some statistical properties of the environment is sufficient for th ...

2008

Calibration from statistical properties of the visual world

IDIAP2008

Complex network analysis of free-energy landscapes

Paolo De Los Rios, David Gfeller

The kinetics of biomolecular isomerization processes, such as protein folding, is governed by a free-energy surface of high dimensionality and complexity. As an alternative to projections into one or two dimensions, the free-energy surface can be mapped in ...

National Academy of Sciences2007

Pressure-Induced Chemical Decomposition and Structural Changes of Boric Acid

Philip Pattison, Vladimir Dmitriev

A combined synchrotron X-ray diffraction, Raman scattering, and infrared spectroscopy study of the pressure-induced changes in H3BO3 to 10 GPa revealed a new high-pressure phase transition between 1 and 2 GPa followed by chemical decomposition into cubic H ...

2006

Molecular dynamics study of tryptophylglycine: A dipeptide nanotube with confined water

Gervais Chapuis, Philip Pattison

To investigate the mechanism of structural changes of a peptide nanotube and water confined inside the channel, the helical peptide tryptophylglycine monohydrate (WG-H2O) was studied by molecular dynamics (MD) simulations using the three-dimension parallel ...

2004

Time and length scales in ab initio molecular dynamics

Ursula Röthlisberger

A review; time and length scales accessible to ab initio mol. dynamics simulations are necessarily limited. This is the price one pays for an "in principle" unbiased description of chem. reactivity. We address the problem of times scales focusing on the de ...

Springer2002

Phase-transition-induced twinning in the 1 : 1 adduct of hexamethylenetetramine and azelaic acid

Gervais Chapuis, Dieter Schwarzenbach

The title compound, C6H12N4. C9H16O4, undergoes several thermotropic phase transitions. The crystalline structure is layered, with sheets of azelaic acid linked to sheets of hexamethylenetetramine by hydrogen bonds. In the room-temperature phase, the azela ...

1999