Article
Computer Science, Software Engineering
Guillaume Coiffier, Etienne Corman
Summary: This article introduces a new representation of surface global parametrization based on Cartan's method of moving frames, characterized by a system of structure equations. The discretization of this system provides necessary and sufficient conditions for mapping and allows for solving various constrained parametrization problems.
ACM TRANSACTIONS ON GRAPHICS
(2023)
Article
Chemistry, Physical
Monja Sokolov, Beatrix M. Bold, Julian J. Kranz, Sebastian Hofener, Thomas A. Niehaus, Marcus Elstner
Summary: The study reports the derivation and implementation of analytical nuclear gradients for TD-LC-DFTB in the DFTB+ program, showing high accuracy in benchmark tests. The application of seminumerical second derivatives allows for simulation of vibrationally resolved UV/vis spectra.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2021)
Article
Chemistry, Physical
Bun Chan, William Dawson, Takahito Nakajima
Summary: In this study, we investigated the conformational space of the hydrogen-bonded and covalent linkages between the sugar and lignin components in lignocellulose. Through a multistage screening process, we identified a set of lowest-energy isomers and developed a cost-effective screening protocol. All low-energy conformers were characterized by hydrogen bonding between the sugar and lignin moieties. We also examined the interactions of covalently bonded sugar-lignin models with weak acids and found strong interactions with the oxygen of the sugar-O-lignin linkage. Our results suggest that acids like dihydrogen citrate could be attractive alternatives to HSO3- for lignocellulose processing.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Peter Reinhardt, Ilya Popov, Andrei L. Tchougreeff
Summary: The study analyzes the minimum atomic parameters/Moscow-Aachen-Paris (MAP) basis sets and explores their spatial features such as orbital shape, fitting alternative orbital sets, adherence to Kato's condition, and radial distribution of energy components. Results show that the electronic density of MAP states is reduced around the nucleus compared to other orbital sets, but the similarity between the respective subspaces is above 0.96 in most cases. Deviations from Kato's condition systematically amount to 0.3 and 0.5 for all elements considered.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Mathematics, Applied
Leonid Bunimovich, Gabriel Katz
Summary: The article discusses the problem of determining the intrinsic geometry of an obstacle from scattering data and proposes the use of bubbling tubes for detection. These methods can aid in studying the global invariants and intrinsic geometry of the obstacle.
Article
Chemistry, Physical
Yang Jiang, Edward P. O'Brien
Summary: The presence of mechanical forces acting on the nascent chain residue at the P-site of the ribosome can influence codon translation rates. These forces can either accelerate, decelerate, or not alter the rate of peptide bond formation depending on their direction. In some cases, the force applied in opposite directions can lead to a counterbalancing trend that promotes specific steps of the reaction.
JOURNAL OF PHYSICAL CHEMISTRY B
(2021)
Article
Optics
Tatsuki Furuhashi, Keita Yasutomi, Ryosuke Hatada, Mitsuru Tamaya, Keiichiro Kagawa, Shoji Kawahito
Summary: This study aimed to achieve high range precision in the sub-100 µm order with time-of-flight (TOF) range imaging for 3-D scanners. By using dual reference plane sampling (DRPS), the precision of a TOF range imager was improved, leading to reduced column-to-column variation in range precision and achieving a high precision of 52 µm using a single frame and 27 µm using a 10-frame average.
Article
Chemistry, Medicinal
Bumjoon Seo, Brett M. Savoie
Summary: Graph-based parameter assignment is the basis for developing transferable force fields for molecular dynamics simulations. The specificity of force-field terms and the procedures for generating parametrization data vary in different transferable force fields. This study compares the tradeoffs between force-field specificity and accuracy by parametrizing three sets of force fields with varying levels of graph specificity.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2023)
Article
Computer Science, Software Engineering
Hanxiao Shen, Leyi Zhu, Ryan Capouellez, Daniele Panozzo, Marcel Campen, Denis Zorin
Summary: This paper describes a method for generating seamless surface parametrizations with guaranteed local injectivity and full control over holonomy. The ability to control holonomy is crucial for guiding isocurves based on directional information and topological constraints on the parametrization.
ACM TRANSACTIONS ON GRAPHICS
(2022)
Article
Chemistry, Physical
Peter Reinhardt, Ilya Popov, Andrei L. Tchougreeff
Summary: The study generated basis sets for elements 1-54 of the periodic table, termed as MAP basis sets, by minimizing total energy for different spectroscopic states. The properties of the generated MAP orbital sets are remarkably close to those obtained with larger basis sets in the literature, and follow simple relations with respect to the nuclear charge Z.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Computer Science, Information Systems
Aliaksei Mikhailiuk, Maria Perez-Ortiz, Dingcheng Yue, Wilson Suen, Rafal K. Mantiuk
Summary: The increasing popularity of HDR image and video content has created the need for metrics that can predict the severity of image impairments on displays with different brightness levels and dynamic range. To address this, a Unified Photometric Image Quality dataset (UPIQ) with over 4000 images was created by merging existing HDR and SDR datasets and using a psychometric scaling method to realign the quality scores. The dataset, represented in absolute photometric and colorimetric units, was used to retrain HDR metrics and demonstrated its utility in brightness aware image compression.
IEEE TRANSACTIONS ON MULTIMEDIA
(2022)
Article
Computer Science, Artificial Intelligence
Lei An, Jiajia Zhao, Bo Ma
Summary: This paper presents an unsupervised learning solution that uses Global Spatial Attention to enhance dependence between long-range objects and introduces the idea of subspace learning to make training more stable. Experimental results show that this method can generate high-quality infrared images.
Article
Environmental Sciences
Claudio Ignacio Fernandez, Ata Haddadi, Brigitte Leblon, Jinfei Wang, Keri Wang
Summary: This study evaluated three image registration methods applied to non-georeferenced multispectral images acquired at close range over greenhouse cucumber plants. The affine transformation was determined to be the best method for image registration, achieving an RMSE of less than 1 pixel for all bands except the blue band.
Article
Computer Science, Artificial Intelligence
J. Reegan Jebadass, P. Balasubramaniam
Summary: Image fusion is a technique for improving image quality by extracting critical information. The proposed method based on intuitionistic fuzzy sets converts given images into fuzzy images and then into interval type-2 fuzzy images, achieving the best visual quality and performance evaluation results.
APPLIED SOFT COMPUTING
(2023)
Article
Multidisciplinary Sciences
Kaifeng Bi, Lingxi Xie, Hengheng Zhang, Xin Chen, Xiaotao Gu, Qi Tian
Summary: Artificial intelligence-based methods have shown potential in accelerating weather forecasting, but their accuracy is still lower than numerical weather prediction (NWP) methods. In this study, we introduce an AI-based method for accurate medium-range global weather forecasting. Trained on global data, our program outperforms the world's best NWP system (ECMWF) in deterministic forecast results and works well with extreme weather and ensemble forecasts.