Search Results - "Python program"

DQC: A Python program package for differentiable quantum chemistry by Kasim, Muhammad F, Lehtola, Susi, Vinko, Sam M

“…Automatic differentiation represents a paradigm shift in scientific programming, where evaluating both functions and their derivatives is required for most…”
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Hydrogen bond energy estimation (H‐BEE) in large molecular clusters: A Python program for quantum chemical investigations by Ahirwar, Mini Bharati, Khire, Subodh S., Gadre, Shridhar R., Deshmukh, Milind M.

“…A procedure, derived from the fragmentation‐based molecular tailoring approach (MTA), has been proposed and extensively applied by Deshmukh and Gadre for…”
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TFOFinder: Python program for identifying purine-only double-stranded stretches in the predicted secondary structure(s) of RNA targets by Neugroschl, Atara, Catrina, Irina E.

“…Nucleic acid probes are valuable tools in biology and chemistry and are indispensable for PCR amplification of DNA, RNA quantification and visualization, and…”
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kMap.py: A Python program for simulation and data analysis in photoemission tomography by Brandstetter, Dominik, Yang, Xiaosheng, Lüftner, Daniel, Tautz, F. Stefan, Puschnig, Peter

“…Ultra-violet photoemission spectroscopy is a widely-used experimental technique to investigate the valence electronic structure of surfaces and interfaces…”
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Refrapy: A Python program for seismic refraction data analysis by Guedes, Victor José Cavalcanti Bezerra, Maciel, Susanne Taina Ramalho, Rocha, Marcelo Peres

“…The development and use of open-source software in geophysics over the last decade have grown considerably. However, there are few open-software alternatives…”
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TauRunner: A public Python program to propagate neutral and charged leptons by Safa, Ibrahim, Lazar, Jeffrey, Pizzuto, Alex, Vasquez, Oswaldo, Argüelles, Carlos A., Vandenbroucke, Justin

“…In the past decade IceCube's observations have revealed a flux of astrophysical neutrinos extending to 107GeV. The forthcoming generation of neutrino…”
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DTSGUI: A Python Program to Process and Visualize Fiber‐Optic Distributed Temperature Sensing Data by Domanski, Marian, Quinn, Daven, Day‐Lewis, Frederick D., Briggs, Martin A., Werkema, Dale, Lane, John W.

“…Fiber‐optic distributed temperature sensing (FO‐DTS) has proven to be a transformative technology for the hydrologic sciences, with application to diverse…”
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Development of an affordable light emitting diode spectrophotometer paired with a Python program for calibration and linearity testing and the measurement of uranium(VI) by Vibho, Amrutaa, Rogat, Courtney, Karavas, Emily, Mohammed, Rahisa, Ogadi, Peace, White, Michael, Salois, Thomas, Anderson, Charles, Prairie, Michael W., Frisbie, Seth H., Gallant, Sarah K.

“…Uranium (U) is a radiologically and chemically toxic element that occurs naturally in water, soil, and rock at generally low levels. However, anthropogenic…”
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PySTH: A Python program for calculating and analyzing theoretical solar-to-hydrogen efficiency by Li, Quan, Tao, Maoxiang, Liu, Yuxian, Huang, Hao, Li, Qian, Zhu, Xiaojun

“…Solar-to-hydrogen (STH) efficiency is a key metric for evaluating the economic feasibility of hydrogen production via solar-driven water splitting. However,…”
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SpectraMatcher: A Python Program for Interactive Analysis and Peak Assignment of Vibronic Spectra by Langner, Johanna, Weber, Isabelle, Witek, Henryk A., Lee, Yuan-Pern

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PyMM: An Open-Source Python Program for QM/MM Simulations Based on the Perturbed Matrix Method by Chen, Cheng Giuseppe, Nardi, Alessandro Nicola, Amadei, Andrea, D'Abramo, Marco

“…Quantum mechanical/molecular mechanics (QM/MM) methods are important tools in molecular modeling as they are able to couple an extended phase space sampling…”
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Heatmap Evaluation of Facial Hydration Using a Novel Python Program by Nguyen, Thu Q, Emesiani, Christine, Meckfessel, Matthew

“…Evaluating cleansers and moisturizers provides important information to guide clinicians in the recommendation of these products. This project was performed to…”
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LABS: Laboratory Automation and Batch Scheduling – A Modular Open Source Python Program for the Control of Automated Electrochemical Synthesis with a Web Interface by Hielscher, Maximilian M., Dörr, Maurice, Schneider, Johannes, Waldvogel, Siegfried R.

“…With LABS, an open source Python‐based lab software is established that enables users to orchestrate automated synthesis setups. The software consists of a…”
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A Python program for the implementation of the Γ-method for Monte Carlo simulations by De Palma, Barbara, Erba, Marco, Mantovani, Luca, Mosco, Nicola

“…We present a modular analysis program written in Python devoted to the estimation of autocorrelation times for Monte Carlo simulations by means of the Γ-method…”
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nightshift: A Python program for plotting simulated NMR spectra from assigned chemical shifts from the Biological Magnetic Resonance Data Bank by Fucci, Ian J., Byrd, R. Andrew

“…Nuclear magnetic resonance (NMR) provides site specific information on local environments through chemical shifts. NMR is widely used in the study of proteins,…”
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A Python program to merge Sanger sequences: an update by Lin, Shiming, Huang, Bifang, Zhao, Li-li, Xu, Fei, Pan, Danni, Chen, Xuanyang, Lin, Shiqiang

“… Previously, we reported the Python program to Merge Sanger sequences ( https://peerj.com/articles/11354…”
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PyExoCross: a Python program for generating spectra and cross-sections from molecular line lists by Zhang, Jingxin, Tennyson, Jonathan, Yurchenko, Sergei N

“…PyExoCross is a Python adaptation of the ExoCross Fortran application, PyExoCross is designed for post-processing the huge molecular line lists generated by…”
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PyVF: A python program for extracting vertical features from LiDAR-DEMs by Gao, Shu, Bilskie, Matthew V., Hagen, Scott C.

“…Coastal and riverine flooding is one of the most common environmental hazards that affect billions of people worldwide. A coupled hydrologic and coastal storm…”
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TFOFinder: Python program for identifying purine-only double-stranded stretches in the predicted secondary structure by Neugroschl, Atara, Catrina, Irina E

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HyMaTZ: A Python Program for Modeling Seismic Velocities in Hydrous Regions of the Mantle Transition Zone by Wang, Fei, Barklage, Mitchell, Lou, Xiaoting, Lee, Suzan, Bina, Craig R., Jacobsen, Steven D.

“… (Hydrous Mantle Transition Zone) is a Python program with graphical user interface, which calculates and displays seismic velocities for different scenarios of hydration in the MTZ for comparison to global or regional seismic‐velocity models…”
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