A perspective on the investigation of spectroscopy and kinetics of complex molecular systems with semiclassical approaches
In this Perspective we show that semiclassical methods provide a rigorous hierarchical way
to study the vibrational spectroscopy and kinetics of complex molecular systems. The time …
to study the vibrational spectroscopy and kinetics of complex molecular systems. The time …
Thermodynamics and structure of macromolecules from flat-histogram Monte Carlo simulations
W Janke, W Paul - Soft matter, 2016 - pubs.rsc.org
Over the last decade flat-histogram Monte Carlo simulations, especially multi-canonical and
Wang–Landau simulations, have emerged as a strong tool to study the statistical mechanics …
Wang–Landau simulations, have emerged as a strong tool to study the statistical mechanics …
Differential Effects of Sequence-Local versus Nonlocal Charge Patterns on Phase Separation and Conformational Dimensions of Polyampholytes as Model …
Conformational properties of intrinsically disordered proteins (IDPs) are governed by a
sequence-ensemble relationship. To differentiate the impact of sequence-local versus …
sequence-ensemble relationship. To differentiate the impact of sequence-local versus …
Scalable replica-exchange framework for Wang-Landau sampling
We investigate a generic, parallel replica-exchange framework for Monte Carlo simulations
based on the Wang-Landau method. To demonstrate its advantages and general …
based on the Wang-Landau method. To demonstrate its advantages and general …
Role of atomic-scale thermal fluctuations in the coercivity
Y Toga, S Miyashita, A Sakuma, T Miyake - npj Computational Materials, 2020 - nature.com
The microscopic mechanism of coercivity at finite temperature is a crucial issue for
permanent magnets. Here we present the temperature dependence of the coercivity of an …
permanent magnets. Here we present the temperature dependence of the coercivity of an …
Simulating replica exchange: Markov state models, proposal schemes, and the infinite swapping limit
Replica exchange molecular dynamics is a multicanonical simulation technique commonly
used to enhance the sampling of solvated biomolecules on rugged free energy landscapes …
used to enhance the sampling of solvated biomolecules on rugged free energy landscapes …
Implications of Occupational Disorder on Ion Mobility in Li4Ti5O12 Battery Materials
Lithium–titanium-oxide (Li4Ti5O12, LTO) is unique among battery materials due to its
exceptional cyclability and high rate capability. This performance is believed to derive at …
exceptional cyclability and high rate capability. This performance is believed to derive at …
Semiflexible oligomers crystallize via a cooperative phase transition
Semicrystalline polymers are ubiquitous, yet despite their fundamental and industrial
importance, the theory of homogeneous nucleation from a melt remains a subject of debate …
importance, the theory of homogeneous nucleation from a melt remains a subject of debate …
Density of states approach to dense quantum systems
K Langfeld, B Lucini - Physical Review D, 2014 - APS
We develop a first-principle generalized density-of-states method for numerically studying
quantum field theories with a complex action. As a proof of concept, we show that with our …
quantum field theories with a complex action. As a proof of concept, we show that with our …
Solubility prediction from first principles: a density of states approach
Solubility is a fundamental property of widespread significance. Despite its importance, its
efficient and accurate prediction from first principles remains a major challenge. Here we …
efficient and accurate prediction from first principles remains a major challenge. Here we …