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Algorithms

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7 results in Keywords: Algorithms

Chemistry

Working Paper

A New Library-Search Algorithm for Mixture Analysis Using DART-MS

Arun Moorthy, Edward Sisco

Version 1 posted 16 March 2021

474

Downloads

Chemistry

Working Paper

QCxMS2 - a program for the calculation of electron ion- ization mass spectra via automated reaction network dis- covery

Johannes Gorges, Stefan Grimme

Version 1 posted 23 January 2025

939

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Chemistry

Working Paper

Topological analysis of functions on arbitrary grids: Applications to quantum chemistry

Michael Hutcheon, Andrew Teale

Version 3 posted 01 September 2022

696

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Chemistry

Working Paper

Introducing SpectraFit: An Open-Source Tool for Interactive Spectral Analysis.

Anselm W. Hahn, Joseph Zsombor-Pindera, Pierre Kennepohl, Serena DeBeer

Version 1 posted 12 October 2023

867

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Computer Science

Working Paper

Evaluating the usage of Dynamic Programming in Stereo Vision Algorithm Optimization

Mrinall Umasudhan

Version 1 posted 12 October 2022

2,718

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Chemistry

Working Paper

Konnektor: A framework for using graph theory to plan networks for free energy calculations

Benjamin Ries, Richard J Gowers, James RB Eastwood, Irfan Alibay, Hannah M Baumann, David WH Swenson, Michael M Henry, David Mobley

Version 1 posted 12 September 2024

547

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Chemistry

Working Paper

Conformational Pruning via the Permutation Invariant Root Mean Square Deviation of Atomic Positions

Philipp Pracht

Version 2 posted 14 March 2025

472

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7 results in Algorithms in Keywords: Algorithms

A New Library-Search Algorithm for Mixture Analysis Using DART-MS

QCxMS2 - a program for the calculation of electron ion- ization mass spectra via automated reaction network dis- covery

Topological analysis of functions on arbitrary grids: Applications to quantum chemistry

Introducing SpectraFit: An Open-Source Tool for Interactive Spectral Analysis.

Evaluating the usage of Dynamic Programming in Stereo Vision Algorithm Optimization

Konnektor: A framework for using graph theory to plan networks for free energy calculations

Conformational Pruning via the Permutation Invariant Root Mean Square Deviation of Atomic Positions

7 results in Keywords: Algorithms