Results 81 to 90 of about 611,383 (325)

Construction of hyperthermostable d‐allulose 3‐epimerase from Arthrobacter globiformis M30 using the sequence information from Arthrobacter psychrolactophilus

FEBS Open Bio, EarlyView.
d‐Allulose can be produced from d‐fructose by d‐allulose 3‐epimerase. Based on sequence homology information, we successfully engineered thermostable mutants with the protein engineering method. By integrating positive mutations, we constructed an enzyme that exhibits hyperthermostability without a loss in the activity.
Kensaku Shimada, Kouhei Ohtani, Pushpa Kiran Gullapalli, Kazuhiko Ishikawa   +3 more
wiley   +1 more source

Assessment of the TCA functional in computational chemistry and solid-state physics

, 2015
We assess the Tognetti-Cortona-Adamo (TCA) generalized gradient approximation correlation functional [J. Chem. Phys. 128:034101 (2008)] for a variety of electronic systems.
Constantin, L. A., Cortona, P., Della Sala, F., Fabiano, E., Terentjevs, A.   +4 more
core   +3 more sources

Performance Triggered Adaptive Model Reduction for Soil Moisture Estimation in Precision Irrigation

International Journal of Adaptive Control and Signal Processing, EarlyView.
ABSTRACT Accurate soil moisture information is essential for precise irrigation to enhance water use efficiency. Estimating soil moisture based on limited soil moisture sensors is especially critical for obtaining comprehensive soil moisture information when dealing with large‐scale agricultural fields.
Sarupa Debnath, Bernard Twum Agyeman, Soumya Ranjan Sahoo, Xunyuan Yin, Jinfeng Liu   +4 more
wiley   +1 more source

Big Data meets Quantum Chemistry Approximations: The $\Delta$-Machine Learning Approach

, 2015
Chemically accurate and comprehensive studies of the virtual space of all possible molecules are severely limited by the computational cost of quantum chemistry.
Dral, Pavlo O., Ramakrishnan, Raghunathan, Rupp, Matthias, von Lilienfeld, O. Anatole   +3 more
core  

A Map of the Inorganic Ternary Metal Nitrides

, 2018
Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging.
Arca, Elisabetta, Bartel, Christopher, Bauers, Sage, Ceder, Gerbrand, Chen, Bor-Rong, Holder, Aaron, Lany, Stephan, Matthews, Bethany, Orvañanos, Bernardo, Schelhas, Laura T., Sun, Wenhao, Tate, Janet, Toney, Michael F., Tumas, William, Zakutayev, Andriy   +14 more
core   +3 more sources

Computational Chemistry in Graduation Courses of Chemistry

10th International Conference on Higher Education Advances (HEAd’24)
The experience of the authors on the use of computers on teaching at the various levels of the graduation, in Chemistry and Medicinal Chemistry, ranging from General Chemistry to Drug Design, passing through Computational Chemistry and other courses is presented.
Rodrigues, Sergio, Caridade, Pedro
openaire   +2 more sources

Numerical Studies of Influencing Factors on the Homogeneity of the Powder Mixture during the Powder Spreading Process of Powder Bed Fusion–Laser Beam/Metal

Advanced Engineering Materials, EarlyView.
AISI 304L stainless steel powder is mixed with silicon nitride (Si3N4) powder and processed by PBF‐LB/M, allowing partial retention of Si3N4. The numerical approach effectively predicts the Si3N4 powder homogeneity and N content distribution on the powder bed. Recent studies have focused on the alloying of nitrogen (N) in high‐alloy stainless steels by
Yuanbin Deng, Ziping Sang, Jiali Zhang, Felix Radtke, Louis Becker, Simone Herzog, Sebastian Weber, Christoph Broeckmann   +7 more
wiley   +1 more source

Hydrogel‐Based Capacitive Sensor Model for Ammonium Monitoring in Aquaculture

Advanced Engineering Materials, EarlyView.
Traditional techniques for monitoring aquaculture water quality, particularly ammonium levels, harm fish. This work presents a novel capacitive sensor with an ionic hydrogel transducer to monitor ammonium concentration in real time based on the ammonium‐induced hydrogel dissociation and osmotic pressure. Monitoring aquaculture water quality, especially
Mohammad Mirzaee, Mahdi Askari‐sedeh, Ali Zolfagharian, Mostafa Baghani   +3 more
wiley   +1 more source

Teaching Computational Chemistry Using Computers

CHIMIA, 1995
Jacques Weber, Pierre-Yves Morgantini
doaj   +4 more sources

A Perspective on Sustainable Computational Chemistry Software Development and Integration. [PDF]

J Chem Theory Comput, 2023
Di Felice R, Mayes ML, Richard RM, Williams-Young DB, Chan GK, de Jong WA, Govind N, Head-Gordon M, Hermes MR, Kowalski K, Li X, Lischka H, Mueller KT, Mutlu E, Niklasson AMN, Pederson MR, Peng B, Shepard R, Valeev EF, van Schilfgaarde M, Vlaisavljevich B, Windus TL, Xantheas SS, Zhang X, Zimmerman PM.   +24 more
europepmc   +1 more source