8 papers · ranked by Valyu relevance
Gunther Schadow, Yulia Borodina, Victorien Delannée, Wolf-Dietrich Ihlenfeldt + 2 more
There are numerous formats and data models for describing reaction-related data. However, each offers only a limited coverage of the multitude of information that can be of interest to a broad user base in the context of chemical reactions. Structured Product Labeling (SPL) is a robust yet fairly light public XML…
Authors not listed
The proper quantitative NMR (qNMR) setup requires efficient relaxation of all active nuclei between scans. To achieve this, the spectroscopist has to know the longitudinal relaxation constant (T1) for each nucleus involved in the experiment and set the interscan delay to at least five times the longest T1. The T1 is…
Tobias Seidel, Lena-Marie Ränger, Thomas Grützner, Michael Bortz
In this work we present a new approach that we use to simulate and optimize multiple dividing wall columns at the same time. Instead of considering all model equations as constraints and all process variables as optimization variables in a large and highly nonlinear optimization problem we only incorporate a subset of…
Authors not listed
Fragment-based quantum chemistry offer a means to circumvent the nonlinear computational scaling of conventional electronic structure calculations by partitioning a large calculation into smaller subsystems, then considering the many-body interactions between them. Variants of this approach have been used to…
Yingqi Tian, Zhaoxuan Xie, Zhen Luo, Haibo Ma
Using the mixed precision strategy to optimize quantum chemistry codes has been proved promising in saving computational cost and maintaining chemical accuracy. Here, an efficient mixed-precision density matrix renormalization group (DMRG) scheme, containing a two-level mixed-precision hierarchy, is developed and…
Authors not listed
Today, machine learning models are employed extensively to predict the physicochemical and biological properties of molecules. Their performance is typically evaluated on in-distribution (ID) data, i.e., data originating from the same distribution as the training data. However, the real-world applications of such…
Tomoya Maruyama, Jing Gong, Masahiro Takinoue
Bio-soft matter droplets formed via liquid-liquid phase separation (LLPS) of biopolymers have been found in living cells. Synthetic LLPS droplets have recently been employed in nanobiotechnology for artificial cell construction, molecular robotics, molecular computing, diagnosis, and therapeutics. Controlling the…
Peter Reinholdt, Frederik Kamper Jørgensen, Jacob Kongsted, Jógvan Magnus Haugaard Olsen
We present an efficient and robust fragment-based quantum–classical embedding model capable of accurately capturing effects from complex environments such as proteins and nucleic acids. This is realized by combining the molecular fractionation with conjugate caps (MFCC) procedure with the polarizable density embedding…