Search Results for "quantum chemistry program" - Page 2
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Showing 233 open source projects for "quantum chemistry program"
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MultiSpecEPR
MultiSpec EPR handles and present several spectra 1D and 2D
MultiSpec EPR is a program made to handle and to present several spectra (up to 4000) simultaneously or one by one as well as EPR spectra with two dimensions. It loads spectra from Bruker EPR instruments. It has a new algorithm for automatic peak picking which is very efficient and a very fast and accurate line fitting. It makes colorful figures that can be transferred directly to the scientific articles of one or multiple spectra. Save txt tables of the peaks and integrals that can be... -
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SpectralWorks
View, manipulate, analyze (LS fit, SVD, FT), and make figs of, spectra
Program for viewing, editing, manipulating, and analyzing absorbance spectra. Simple arithmetic includes making linear combinations of up to 10 spectra. Advanced functions include fitting spectra as LC of standard basis spectra, singular value decomposition, Fourier transform, differentiation, integration, global fitting of 3D titration and kinetic data. Graphics features allow composing Figures and export to postscript files which can be converted to pdf, imported into PhotoShop for... -
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Periodic Table Of Elements 4 Mathematica
generates nice period table from given data
PTE-1.5 is for Mathematica 11.1 (not mm14 - needs ver change fixing) PTE-1.4 and prev for Mathematica 4.0 linux PTE generates periodic tables from variable data (the data and layout can be changed for a particular subject). Includes Pauli Exclusion makers and some data. Charts can be browsed with an iPhone nicely (may need .jpg, .gif nicer). It's printable at a small size. Layout change un-restricted but is non-interactive. which is good and bad: it does the job. CreateModule... -
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KherveSheet
Excel for scientists: high-quality plots, Python in cells, AI side bar
KherveSheet is a desktop spreadsheet application for scientists, built in Python and running on Windows. Plotting Charts are generated using matplotlib and embedded directly in the sheet as movable, resizable objects. You have full control over axes, scales, ticks, titles and grids. Curve fitting and peak fitting are supported, with goodness-of-fit reporting overlaid on the plot. Every cell can also run a full Python program, not just a formula. An integrated AI assistant can generate... -
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5
matcik svg editor
svg editor: Easily create documents for math, physics, chemistry...
Easily create documents for math, physics, chemistry, biology and other sciences... Book, exam and activity preparation program Easily import application vectors such as geogebra, chart, mathlive, ckeditor, desmos, into your document, or import vectors from pdf files into your document, save and rearrange your file. if you want You can use the documents you have prepared on your website or convert them to pdf. -
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Charmol
Program for molecular graphics
Charmol is a cross-platform GUI/command-line based program for making high-quality pictures of molecular structures, nowadays working on Linux, MacOS and Windows. As output, it produces POV-Ray rendered images or files in VRML format. Charmol is capable of making pictures containing: - from small- to large-size molecules - more molecules together (different settings possible) - orbitals using molden and fchk files (GTO functions up to 'h' angular momentum supported) -... -
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BioXTAS RAW
Processing and analysis of Small Angle X-ray Scattering (SAXS) data.
BioXTAS RAW is a program for analysis of Small-Angle X-ray Scattering (SAXS) data. The software enables: creation of 1D scattering profiles from 2D detector images, standard data operations such as averaging and subtraction, analysis of radius of gyration (Rg) and molecular weight, and advanced analysis using GNOM and DAMMIF as well as electron density reconstructions using DENSS. It also allows easy processing of inline SEC-SAXS data and data deconvolution using the evolving factor analysis... -
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DeepChem
Democratizing Deep-Learning for Drug Discovery, Quantum Chemistry, etc
DeepChem aims to provide a high-quality open-source toolchain that democratizes the use of deep learning in drug discovery, materials science, quantum chemistry, and biology. DeepChem currently supports Python 3.7 through 3.9 and requires these packages on any condition. DeepChem has a number of "soft" requirements. If you face some errors like ImportError: This class requires XXXX, you may need to install some packages. Deepchem provides support for TensorFlow, PyTorch, JAX and each requires an individual pip Installation. ... -
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Quiz/Survey/Test - QST
A Free, complete, open source universal assessment/exam platform
QST, the worlds unparalleled open source, multi-tenant, online/lan assessment software. From a quick quiz on your phone to very large scale, high stakes, proctored desktop testing, we make it easy/secure/economical. Our intuitive design contains features (Immediate detailed results, Create/Export/Import/Convert Questions, WYSIWYG/Visual Math-Chemistry Editors, Question/Item Bank, Multiple Question Types, Multiple Delivery Styles, Multiple Delivery/Results Options, Adaptive/Branching... -
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KiTTY++
new take on KiTTY windows ssh-client
KiTTY++ is an even more feature-rich fork of PuTTY, the free Windows SSH/Telnet client. This branch is a forward-port of old KiTTY features and a lote more onto current PuTTY 0.85 — so you get KiTTY's extras on top of a modern, security-patched PuTTY core. -
11
CVSimPlus
Cyclic Voltammetry Simulation Program for Research
This a cyclic voltammetry (CV) program created for teaching CV undergraduate chemistry students and research. It can be downloaded and from https://sites.google.com/site/keramidasscientificsoftware/cvsim. CVSim uses either implicit or RK4 methods to simulate diffusion. Development of new methods to accurate simulate the diffusion is under way. A lot of time has been invested and will be on making the simulation of CV as more accurate as possible. -
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WavePacket (Matlab/Octave)
Dynamics of quantum systems, controlled by external fields
WavePacket is a program package for numerical simulation of quantum-mechanical wavepacket dynamics of distinguishable particles. It can be used to solve single or coupled time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations, partly also classical or quantum-classical Liouville equations. Optionally accounting for the interaction with external electric fields within the semiclassical dipole approximation, WavePacket can be used to simulate modern experiments involving ultrashort light pulses in photo-induced physics or chemistry, including quantum optimal control. ... -
13
TopoIndices
Calculator of topological indices of molecular graphs (from SDF file)
The first step was taken - the 118 topological indices (2D indices) of molecular graphs can be calculated. The description of topoindices is in the file topoindices.pdf (docs folder). For each index there is at least one literature reference. Several indices were not taken into account for this project: some of them are depending on parameters, some are generally not calculable in the real numbers (square roots of negative numbers). The BASIC code was written for JustBASIC (the free... -
14
GECOOR
Generator of armchair nanotubes with specific bond lengths and angles
"GEnerator of atomic COORdinates for armchair nanotubes with specific bond lengths and angles. (gecoor) Gustavo Domínguez Rodríguez, Gabriel Iván Canto Santana, Jorge Alejandro Tapia Gonzalez, Cesar Alberto Cab Cauich A problem that arises when applying specific strain fields to nanostructures is knowing the atomic coordinate positions that produce the required structural parameters, such as bond lengths and angles. Due to this, a simple-to-use program is implemented within a... -
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KryoMol
A molecular viewer for quantum chemistry files
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Argo
ARGO is a program for analysis of electronic structure calculations
The `Argo' program draws its name from ancient Greek, referencing the vessel of the same name commissioned for Jason's renowned Argonauts expedition. This choice symbolizes the pursuit of making the best use of quantum chemical calculation results. ARGO facilitates the analysis of results obtained from quantum chemistry codes, specifically Gaussian. -
17
eprb_signal_correlations
Simulation of a two-channel Bell test, with closed-form proofs
Derivation, entirely by probability theory, of the correlation coefficient for a two-channel Bell test, with simulation in Ada and other languages. The Nobel Committe for Physics bans this program for subversive content. (Mirror of the repository at https://github.com/chemoelectric/eprb_signal_correlations) -
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Paddle Quantum
Paddle Quantum
Paddle Quantum (量桨) is the world's first cloud-integrated quantum machine learning platform based on Baidu PaddlePaddle. It supports the building and training of quantum neural networks, making PaddlePaddle the first deep-learning framework in China. Paddle Quantum is feature-rich and easy to use. It provides comprehensive API documentation and tutorials help users get started right away. Paddle Quantum aims at establishing a bridge between artificial intelligence (AI) and quantum computing... -
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ChemicalA
A small tool for chemists and chemistry amateurs
A very simple program. For balancing chemical equations and for converting units (Temperature, Weight, Pressure, Volume, Radiation, etc). It is coded with Qt Creator For Win 64 bit and Linux 64 bit, using Qt lib. I am working on a Linux version. I have tested it with Kubuntu 18.04 and 20.10 and OpenSUSE Tumbleweed. It is 64 bit. I compiled with Qt Creator. Best of all, I provide the source code and ALSO THE EXECUTABLE FOR LINUX! -Tested with Kubuntu 18.04, 20.10, 22.04 -Tested with... -
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WaveTrain (Python)
Quantum dynamics of chain-like systems using tensor train formats
WaveTrain is an open-source software for numerical simulations of chain-like quantum systems with nearest-neighbor (NN) interactions only (with or without periodic boundary conditions). This Python package is centered around tensor train (TT, or matrix product) representations of quantum-mechanical Hamiltonian operators and (stationary or time-evolving) state vectors. WaveTrain builds on the Python tensor train toolbox scikit_tt, which provides efficient construction methods, storage... -
21
Jljp
Calculates the voltage across a liquid junction between two solutions
An analogous project written in C# can be found here: https://github.com/swharden/JLJP Liquid junction potential calculator. It's a tool for scientists and engineers who have to do with electrochemistry and electrokinetics. When two solutions containing ions are put into contact, possibly through a porous diaphragm, a voltage develops across them. The calculation of the voltage is not trivial. The program is written in Java. Includes classes that can be included in other programs,... -
22
GenForm
Generation of molecular formulas by high-resolution MS and MS/MS data
This is an open source implementation of molecular formula calculation by high resolution MS and MS/MS data as described in M. Meringer, S. Reinker, J. Zhang, A. Muller: MS/MS Data Improves Automated Determination of Molecular Formulas by Mass Spectrometry. MATCH Commun. Math. Comput. Chem. 65, 259-290, 2011. The software user manual is available here: https://www.researchgate.net/publication/307964728_MOLGEN-MSMS_Software_User_Manual Example MS and MS/MS data files for GenForm can... -
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Insensitive
NMR spin dynamics simulation
Insensitive (Incredible Nuclear Spin EvolutioN SImulation Tool Intended for Visual Education) is an application to simulate the NMR experiment based on the quantum mechanical density matrix formalism. It is available for Mac OS X 10.6 and above and iOS 5.1.1 and above. Please refer to the paper published in Concepts In Magnetic Resonance, 2011, 38A (2), 17-24. -
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TheoDORE
Theoretical Density, Orbital Relaxation and Exciton analysis
The TheoDORE (Theoretical Density, Orbital Relaxation and Exciton analysis) package is a general purpose program suite for the analysis of excited states obtained from quantum chemical excited state calculations. Wavefunction analysis is based on state and transition density matrices, which provides a unified formalism applicable independent of the wavefunction model. TheoDORE is interfaced to a number of quantum chemical programs (Q-Chem, Columbus, Turbomole, ...) and can be used for a wide range of excited state methods (MR-CI, ADC, CC, TDDFT). ... -
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CoolingPower
Print Steam Tables; Plot diagrams and cycles from equations of state
CoolingPower is NOT in a condition for use at this time. A couple of bugs have been discovered that severely affect the calculation accuracy. While I troubleshoot, use at your own risk. Once completed, CoolingPower will have the capability to plot diagrams of thermodynamic properties, construct Steam Tables, and plot thermodynamic cycles. Initial fluid will be water/steam, but functionality will extend to include a variety of working fluids. CoolingPower operates in GUI format and, for...
