Results 231 to 240 of about 179,280,476 (281)

Practical Computational Exploration of Chemical Reaction Space: Assessing the Chemical Stability of Active Pharmaceutical Ingredients Under Acidic Conditions

Angewandte Chemie, EarlyView.
Metadynamics simulations drive automated reaction exploration of acid‐catalysed drug degradation, generating a network spanning 1720 species and 2471 elementary steps. QM‐based filtering reduces the network to eight candidate pathways for rigorous DFT refinement and microkinetic modelling.
Julius Seumer, Maria Harris Rasmussen, Oriana Brea, Mikko Muuronen, Andreas H. Göller, Jan H. Jensen   +5 more
wiley   +1 more source

Entropy Is Not Extensive. [PDF]

Entropy (Basel)
Jeynes C, Parker MC.
europepmc   +1 more source

Thermo-flux: generation and analysis of thermodynamic-stoichiometric metabolic network models. [PDF]

Mol Syst Biol
Smith EN, Fargier N, Losa J, Heinemann M.   +3 more
europepmc   +1 more source

A principled basis for nonequilibrium network flows. [PDF]

Nat Commun
Yang YJ, Dill KA.
europepmc   +1 more source

Natural Selection as a Process That Increases Metabolic Entropy Production? A Regime-Dependent Analysis in Open Chemostat Systems with Michaelis-Menten Kinetics and Mutation-Selection Dynamics. [PDF]

Entropy (Basel)
Gioia L.
europepmc   +1 more source

Thermodynamic Operations and Entropy Considerations for a Ring-of-Charge Oscillator System. [PDF]

Entropy (Basel)
Cole DC.
europepmc   +1 more source

Minimum-Entropy Optimal Control of Electromechanical Linkages for Energy Harvesting. [PDF]

Entropy (Basel)
Fathizadeh M, Richter H.
europepmc   +1 more source

The Second Law of Thermodynamics [PDF]

, 2015
Clausius was one of the principle architects of the science of thermodynamics. In 1850 he published a groundbreaking paper entitled On the Moving Force of Heat and the Laws of Heat which May Be Deduced Therefrom. In this paper he criticized the caloric theory of heat—upon which Carnot’s work had been founded—on the grounds that it violated the first ...
Reis, Martina Costa, Bassi, Adalberto Bono Maurizio Sacchi   +1 more
openaire   +2 more sources

The Origins of Time-Asymmetry in Thermodynamics: The Minus First Law [PDF]

Studies in History and Philosophy of Science Part B - Studies in History and Philosophy of Modern Physics, 2001
This paper investigates what the source of time-asymmetry is in thermodynamics, and comments on the question whether a time-symmetric formulation of the Second Law is ...
Harvey R Brown
exaly   +1 more source

Bluff Your Way in the Second Law of Thermodynamics [PDF]

Studies in History and Philosophy of Science Part B - Studies in History and Philosophy of Modern Physics, 2001
The aim of this article is to analyse the relation between the second law of thermodynamics and the so-called arrow of time. For this purpose, a number of different aspects in this arrow of time are distinguished, in particular those of time-(a)symmetry ...
Uffink, Jos, Jos Uffink
exaly   +2 more sources