Search filters

List of works by Sara Bonella

A statistical mechanics handbook for protein-ligand binding simulation ⬇️

scientific article published on January 1, 2013

Adiabatic motion and statistical mechanics via mass-zero constrained dynamics

scientific article published on 16 March 2020

Analysis of the quantum-classical Liouville equation in the mapping basis ⬇️

scientific article published on October 7, 2010

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory.

scientific article published on 3 May 2017

Charge fluctuations from molecular simulations in the constant-potential ensemble

scientific article published on 07 January 2020

Communication: Constrained molecular dynamics for polarizable models

scientific article published on 01 November 2018

Fermi resonance in CO2: Mode assignment and quantum nuclear effects from first principles molecular dynamics

scientific article published on April 2017

Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems

scientific article published on 15 May 2020

MetalWalls: Simulating electrochemical interfaces between polarizable electrolytes and metallic electrodes

scientific article published on 8 November 2022

Quantum dynamical structure factor of liquid neon via a quasiclassical symmetrized method ⬇️

scientific article published on 01 February 2013

Sampling the thermal Wigner density via a generalized Langevin dynamics

scientific article published on 01 September 2019

Short range hydrogen diffusion in Na3AlH6 ⬇️

scientific article published on April 11, 2011

The Fluctuation-Dissipation Theorem as a Diagnosis and Cure for Zero-Point Energy Leakage in Quantum Thermal Bath Simulations

scientific article published on 17 April 2019

Thermal Diffusion in Binary Mixtures: Transient Behavior and Transport Coefficients from Equilibrium and Nonequilibrium Molecular Dynamics.

scientific article

Paulina is supported by:

About Paulina

Help