Search Results - Python Program

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.

“…) in large molecular clusters. This user‐friendly software is essentially written in Python and executed on a Linux platform with the Gaussian package at the backend…”
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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

“… We present Refrapy, an open-source package for seismic refraction data analysis written in Python, using some of the main libraries for scientific computing and geosciences…”
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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.

“… Although a handful of programs are available to identify triplex target sites (TTS) in DNA, none are available that find such regions in structured RNAs…”
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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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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.

“… To this end, we present DTSGUI, a public‐domain Python‐based software package for editing, parsing, processing, statistical analysis, georeferencing, and visualization of FO‐DTS data…”
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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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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…”
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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 algorithm…”
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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 the ExoMol project and other similar…”
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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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A novel Python program for implementation of quality control in the ELISA by Wetzel, Hanna N., Cohen, Cinder, Norman, Andrew B., Webster, Rose P.

“… For this purpose, we created a program written in Python (a programming language with an open-source license…”
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Data Structures and Program Design Using Python - A Self-Teaching Introduction by Malhotra, D, Malhotra, N

“… This book is designed to present fundamentals of data structures for beginners using the Python programming language in a friendly, self-teaching, format…”
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MultiPsi : A python‐driven MCSCF program for photochemistry and spectroscopy simulations on modern HPC environments by Delcey, Mickaël G.

“…We present MultiPsi, an open‐source MCSCF program for the calculation of ground and excited states properties of strongly correlated systems…”
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Gator: A Python‐driven program for spectroscopy simulations using correlated wave functions by Rehn, Dirk R., Rinkevicius, Zilvinas, Herbst, Michael F., Li, Xin, Scheurer, Maximilian, Brand, Manuel, Dempwolff, Adrian L., Brumboiu, Iulia E., Fransson, Thomas, Dreuw, Andreas, Norman, Patrick

“…‐performance computing cluster environments. With a modular and object‐oriented program structure written in a Python/C++…”
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Pool-hmm: a Python program for estimating the allele frequency spectrum and detecting selective sweeps from next generation sequencing of pooled samples by Boitard, Simon, Kofler, Robert, Françoise, Pierre, Robelin, David, Schlötterer, Christian, Futschik, Andreas

“… However, no software tool has yet been developed for selection scans based on Pool‐Seq data. We introduce Pool‐hmm, a Python program for the estimation of allele frequencies and the detection of selective sweeps in a Pool…”
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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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IPAtranscriptor: A Python program for narrow phonetic transcription for blind and sighted linguists by Braun, Almut

“…IPAtranscriptor is a tool for creating narrow phonetic transcriptions. As it connects to the computer's default text-to-speech engine on demand, the program…”
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RAPOC: The Rosseland and Planck opacity converter: A user-friendly and fast opacity program for Python by Mugnai, Lorenzo V., Modirrousta-Galian, Darius

“…RAPOC (Rosseland and Planck Opacity Converter) is a Python 3 code that calculates Rosseland and Planck mean opacities (RPMs…”
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Advanced Python Programming: Accelerate your Python programs using proven techniques and design patterns by Nguyen, Quan

“… libraries Key Features Benchmark, profile, and accelerate Python programs using optimization toolsScale…”
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