Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry
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An integrated computational approach built on quantum mechanical (QM) methods, purposely tailored inter-and intra-molecular force fields and continuum solvent models combined with time-independent and timedependent schemes to account for nuclear motion eff ...
Molecular dynamics (MD) simulations are performed to assess the primary damage due to high-energy neutron irradiation in bcc tungsten. For short-range interactions two different universal potentials are used, while for long-range interactions, two empirica ...
We study the thermodynamics of cubic Ti1-xAlxN using a unified cluster expansion approach for the alloy problem. The purely configurational part of the alloy Hamiltonian is expanded in terms of concentration- and volume-dependent effective cluster interact ...
We have studied the influence of implicit solvent models, inclusion of explicit water molecules, inclusion of vibrational effects, and density functionals on the quality of the predicted pK a of small amino acid side chain models. We found that the inclusi ...
We discuss the static and dynamical properties of a model of short range attractive colloidal systems. Our model is a binary mixture of particles interacting with a modified Lennard-Jones potential that we simulated by molecular dynamics. As previously fou ...
By shifting the balance between conformational entropy and internal energy, polymers modify their shape under external stimuli, such as changes in temperature. Prominent among such transformations is the coil-globule transition, whereby a polymer can switc ...
The authors present a hybrid Car-Parrinello quantum mech./mol. mech. (QM/MM) approach that is capable of treating the dynamics of mol. systems in electronically excited states in complex environments. The potential energy surface in the excited state is de ...
Molecular dynamics (MD) simulations have increasingly contributed to the understanding of biomolecular processes, allowing for predictions of thermodynamic and structural properties. Unfortunately, the holy grail of protein structure prediction was soon fo ...
We characterize the transition structure at the Si(100)-SiO2 interface by addressing the inverse ion-scattering problem. We achieve sensitivity to Si displacements at the interface by carrying out ion-scattering measurements in the channeling geometry for ...
We introduce an improvement to the Hubbard U augmented density functional approach known as DFT+U that incorporates variations in the value of self-consistently calculated, linear-response U with changes in geometry. This approach overcomes the one major s ...
