Results 11 to 20 of about 5,253,595 (284)

Discovering Potential RNA Dependent RNA Polymerase Inhibitors as Prospective Drugs Against COVID-19: An in silico Approach

open access: yesFrontiers in Pharmacology, 2021
COVID-19, caused by Severe Acute Respiratory Syndrome Corona Virus 2, is declared a Global Pandemic by WHO in early 2020. In the present situation, though more than 180 vaccine candidates with some already approved for emergency use, are currently in ...
Satabdi Saha   +4 more
doaj   +1 more source

How to analyse the performances of innovative variable diffusivity membranes integrated within prefabricated timber facades Compute

open access: yesJournal of Facade Design and Engineering, 2018
Vapour barriers and retarders are often needed to improve the hygro-thermal performance of the building envelope. Their use is particularly important in prefabricated timber façades, especially when critical boundary conditions occur.
Riccardo Pinotti   +4 more
doaj   +1 more source

Message Passing-Based Inference for Time-Varying Autoregressive Models

open access: yesEntropy, 2021
Time-varying autoregressive (TVAR) models are widely used for modeling of non-stationary signals. Unfortunately, online joint adaptation of both states and parameters in these models remains a challenge.
Albert Podusenko   +2 more
doaj   +1 more source

Work and Thermal Fluctuations in Crystal Indentation under Deterministic and Stochastic Thermostats: The Role of System–Bath Coupling

open access: yesEntropy, 2022
The Jarzynski equality (JE) was originally derived under the deterministic Hamiltonian formalism, and later, it was demonstrated that stochastic Langevin dynamics also lead to the JE.
Javier Varillas, Lamberto Rondoni
doaj   +1 more source

Metastable States of Water Aerosols: Comparison by Experiment

open access: yesAtmosphere, 2021
Free energy of water aerosol plasma was calculated using the Debye–Hückel method. It was established that free energies of droplets, ions and simultaneously of all charged particles had local minima (metastable states) at certain concentrations and ...
Anatoly V. Shavlov   +2 more
doaj   +1 more source

Free-energy calculations [PDF]

open access: yes, 2002
The techniques that can be used to study phase diagrams numerically depend on the character of the phase transitions. In particular, there is quite a difference among the tools used to study first-order phase transitions and those applied to analyze critical phenomena near continuous phase transitions.
Daan Frenkel, Berend Smit
openaire   +1 more source

Dual-Topology Hamiltonian-Replica-Exchange Overlap Histogramming Method to Calculate Relative Free Energy Difference in Rough Energy Landscape [PDF]

open access: yes, 2006
A novel overlap histogramming method based on Dual-Topology Hamiltonian-Replica-Exchange simulation technique is presented to efficiently calculate relative free energy difference in rough energy landscape, in which multiple conformers coexist and are ...
Bitter-Putzer, Ryan   +4 more
core   +2 more sources

Partitioning Entropy with Action Mechanics: Predicting Chemical Reaction Rates and Gaseous Equilibria of Reactions of Hydrogen from Molecular Properties

open access: yesEntropy, 2021
Our intention is to provide easy methods for estimating entropy and chemical potentials for gas phase reactions. Clausius’ virial theorem set a basis for relating kinetic energy in a body of independent material particles to its potential energy ...
Ivan R. Kennedy, Migdat Hodzic
doaj   +1 more source

Hole dynamics in a photovoltaic donor-acceptor couple revealed by simulated time-resolved X-ray absorption spectroscopy

open access: yesStructural Dynamics, 2019
Theoretical and experimental methodologies that can characterize electronic and nuclear dynamics, and the coupling between the two, are needed to understand photoinduced charge transfer in molecular building blocks used in organic photovoltaics.
Khadijeh Khalili   +5 more
doaj   +1 more source

The Matter of Time

open access: yesEntropy, 2021
About a century ago, in the spirit of ancient atomism, the quantum of light was renamed the photon to suggest that it is the fundamental element of everything. Since the photon carries energy in its period of time, a flux of photons inexorably embodies a
Arto Annila
doaj   +1 more source

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