How to Construct Diabatic States for Energy and Charge Transfer with Subsystem Quantum ChemistryA Tutorial by Anton Rikus (18079008)

“…In this tutorial, our goal is to illustrate how fragment-based quantum chemical methods can be applied to (i) energy-transfer and (ii) charge-transfer processes with relative ease, using the Python wrapper Serenipy of the fragment-based quantum chemistry program Serenity, which is now conveniently available via PyPI. …”

Expanding Access to Advanced Scientific Workflows: The NSF Unidata Science Gateway Leverages Innovative Capabilities of the NSF Jetstream2 Cloud for Atmospheric Science Education by Julien Chastang (640650)

“…For more than 40 years, the NSF Unidata Program Center has been providing data, software tools, and support to enhance Earth Systems education and research. …”

A free tutorial book from NSF Cybertraining C2D: Cybertraining for Chemical Data scientists by Xiangliang Zhang (19460047)

“…In the following chapters, 4 through 9, we focus on specific chemical tasks, dedicating each chapter to solving a distinct problem using these machine learning techniques, including molecular property prediction, molecular optimization, reaction outcome prediction, retrosynthesis, yield prediction and Large Language Models (LLMs) for Chemistry. …”

The Twin Prime Conjecture: Collapse-Band Parity Cancellation and Operator Proof by Jennifer Bulyaki (22283308)

Complex Eigenvalues, Orthogonality, and QR Factorization: Analytical Proofs and Numerical Verification by Umar Tabbsum (22058780)

“…These results are then validated through computational experiments using Python with the NumPy and SciPy libraries.</p><p dir="ltr">Key computational techniques include:</p><ol><li>Eigenvalue and Eigenvector Computation: Generation of random Hermitian matrices and computation of their eigenvalues and eigenvectors. …”

Partial raw data. by Zhixiu Du (21263013)

“…By writing SPSS macro program and python program, the weekly price index of mobile phone and the monthly price index of notebook computer are calculated, and the ring price index and fixed base price index of mobile phone and notebook computer are compiled respectively. …”

SV Index based on the 31st week of 2022. by Zhixiu Du (21263013)

“…By writing SPSS macro program and python program, the weekly price index of mobile phone and the monthly price index of notebook computer are calculated, and the ring price index and fixed base price index of mobile phone and notebook computer are compiled respectively. …”

Regions of the LV and septum perform negative work in LBBB and CRT for responders and non-responders. by Amanda Craine (19832365)

Things to do after installing mdciao. by Guillermo Pérez-Hernández (21156182)

ModeHunter: A Package for the Reductionist Analysis, Animation, and Application of Elastic Biomolecular Motion by Willy Wriggers (818584)

“…ModeHunter is a modular Python software package for the simulation of 3D biophysical motion across spatial resolution scales using modal analysis of elastic networks. …”

ModeHunter: A Package for the Reductionist Analysis, Animation, and Application of Elastic Biomolecular Motion by Willy Wriggers (818584)

“…ModeHunter is a modular Python software package for the simulation of 3D biophysical motion across spatial resolution scales using modal analysis of elastic networks. …”

ModeHunter: A Package for the Reductionist Analysis, Animation, and Application of Elastic Biomolecular Motion by Willy Wriggers (818584)

“…ModeHunter is a modular Python software package for the simulation of 3D biophysical motion across spatial resolution scales using modal analysis of elastic networks. …”

ModeHunter: A Package for the Reductionist Analysis, Animation, and Application of Elastic Biomolecular Motion by Willy Wriggers (818584)

“…ModeHunter is a modular Python software package for the simulation of 3D biophysical motion across spatial resolution scales using modal analysis of elastic networks. …”

Overview of generalized weighted averages. by Nobuhito Manome (8882084)

“…GWA-UCB1 outperformed G-UCB1, UCB1-Tuned, and Thompson sampling in most problem settings and can be useful in many situations. …”

Time required to import and arrange organ surface datasets and MPR images from TCIA in Blender. by Takashi Kimura (178058)

Outline of the research. by Takashi Kimura (178058)

“…This system allows medical experts to manually refine the automatically extracted data, making it more accurate and closer to the ideal dataset. First, Python programming is used to automatically generate and save JPEG-format image data from DICOM data for display in Blender. …”

Application of augmented reality to the creation of surgical simulators. by Takashi Kimura (178058)

Construction of a comprehensive organ surface dataset in Blender. by Takashi Kimura (178058)

Steps involved in docking [28]. by Kassim Folorunsho Adebambo (22806479)

“…In this research, an in silico study was conducted to explore this enzyme as a potential target for drug repurposing. A Python program was used to mine and extract data from the CHEMBL database, which yielded 53 potential GSK-3β inhibitors. …”

Lock and key theory [34]. by Kassim Folorunsho Adebambo (22806479)

“…In this research, an in silico study was conducted to explore this enzyme as a potential target for drug repurposing. A Python program was used to mine and extract data from the CHEMBL database, which yielded 53 potential GSK-3β inhibitors. …”