Search filters

List of works by Elena Akhmatskaya

Adaptive Splitting Integrators for Enhancing Sampling Efficiency of Modified Hamiltonian Monte Carlo Methods in Molecular Simulation.

scientific article

Assessment of van der Waals inclusive density functional theory methods for layered electroactive materials.

scientific article

Atomistic Insight into Ion Transport and Conductivity in Ga/Al-Substituted Li7La3Zr2O12 Solid Electrolytes

scientific article published on 24 December 2018

Complex angular momentum theory of state-to-state integral cross sections: resonance effects in the F + HD → HF(v' = 3) + D reaction.

scientific article

Constant pressure hybrid Monte Carlo simulations in GROMACS.

scientific article published on 19 November 2014

Erratum to “A comparison of generalized hybrid Monte Carlo methods with and without momentum flip” [J. Comput. Phys. 228 (2009) 2256–2265]

scholarly article published in Journal of Computational Physics

Improved sampling for simulations of interfacial membrane proteins: application of generalized shadow hybrid Monte Carlo to a peptide toxin/bilayer system.

scientific article

Molecular dynamics simulations of iron- and aluminum-loaded serum transferrin: protonation of Tyr188 is necessary to prompt metal release.

scientific article

Multiscale simulations of the antimicrobial peptide maculatin 1.1: water permeation through disordered aggregates.

scientific article

Relative frequencies of constrained events in stochastic processes: An analytical approach.

scientific article published on 19 October 2015

Systematic ab initio study of the compressibility of silicate garnets

scientific article published on 01 April 2001

Paulina is supported by:

About Paulina

Help