12 papers · ranked by Valyu relevance
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Accurate and efficient calculation of alchemical free energies is a critical challenge in computational chemistry, frequently hindered by the inherent limitations of conventional Thermodynamic Integration (TI) methods. These limitations include poor phasespace overlap between discrete alchemical states, inefficient…
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Sequence is the critical determinant of macromolecular function, yet current polymer design approaches often optimize monomer composition and ratios while ignoring sequence. This creates poorly defined design spaces for active learning that miss the vast combinatorial landscape of sequence possibilities. We introduce…
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Gibbs’ paradox—the apparent discontinuity in mixing entropy for gases of varying similarity and the seeming reversibility of mixing-separation cycles—has resisted fully satisfactory resolution for 150 years. We present a solution based on categorical state theory, which posits that physical con f igurations are…
Robert Reischke
Confidence contours in parameter space are a helpful tool to compare and classify determined estimators. For more intricate parameter estimations of non-linear nature or complex error structures, the procedure of determining confidence contours is a statistically complex task. For polymer chemists, such particular…
Olga Egorova, Roohollah Hafizi, David C. Woods, Graeme Day
The prediction of crystal structures from first principles requires highly accurate energies for large numbers of putative crystal structures. The accuracy of solid state density functional theory (DFT) calculations is often required, but hundreds or more structures can be present in the low energy region of interest…
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Stochastic Simulation Algorithms (SSA) are a cornerstone in simulating Free Radical Polymerization (FRP) due to their accuracy and reliability. However, computational inefficiency remains a challenge for large-scale and complex polymerization systems. This work introduces a novel stochastic simulation algorithm…
Brittany Story, Biswajit Sadhu, Henry Adams, Aurora Clark
Recent work (J. Chem. Phys. 154, 114114) has demonstrated that sublevelset persistent homology provides a compact representation of the complex features of an energy landscape in $3N$-dimensions. This includes information about all transition paths between local minima (connected by critical points of index > 1), and…
Martina Crippa, Claudio Perego, Anna de Marco, Giovanni M. Pavan
Supramolecular polymers are composed of monomers that self-assemble non-covalently, generating distributions of monodimensional fibres in continuous communication with each other and with the surrounding solution. Fibres, exchanging molecular species, and external environment constitute a sole complex system, which…
Yoshiharu Mukouyama, Kenya Tanaka, Shuji Nakanishi, Yoshihiro Nakato
The present work reveals that a prebiotic chemical system can generate self-organizing ability that leads to highly ordered structures and an active character such as free independent harmonious behavior. This result is the properties of natural things that have long been overlooked since Darwin’s theory of evolution…
Yuji Kaiya, Ryo Tamura, Koji Tsuda
Kinetic models are widely used in simulating the relationship between the input space and the outcome space of a chemical process. Ignoring the computational cost, complete profiling, i.e., performing simulation at all grid points in the input space, would be the best way to understand the model, because it provides us…
Yoshiharu Mukouyama, Kenya Tanaka, Shuji Nakanishi, Yoshihiro Nakato
The emergence of life on Earth has attracted intense attention but remains unclear. A key problem is that the question of how living organisms can exhibit self-organizing ability that leads to highly ordered structures and active free independent behavior remains unanswered. This work reveals, by computer simulation…
Yoshiharu Mukouyama, Kenya Tanaka, Shuji Nakanishi, Yoshihiro Nakato
The emergence of life on Earth has attracted intense attention but remains unclear. A key problem is that the question of how living organisms can exhibit self-organizing ability that leads to highly ordered structures and active free independent behavior remains unanswered. This work reveals, by computer simulation…