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6 results in Authors: Dmitrij Rappoport

Theoretical and Computational Chemistry

Working Paper

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry

Dmitrij Rappoport, Alan Aspuru-Guzik

Version 1 posted 22 June 2018

1,373

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Physical Chemistry

Working Paper

Excitonics: A universal set of binary gates for molecular exciton processing and signaling

Nicolas Sawaya, Dmitrij Rappoport, Daniel Tabor, Alan Aspuru-Guzik

Version 1 posted 15 August 2017

1,379

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Citations

Theoretical and Computational Chemistry

Working Paper

Reaction Networks and the Metric Structure of Chemical Space(s)

Dmitrij Rappoport

Version 1 posted 28 January 2019

902

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Theoretical and Computational Chemistry

Working Paper

Property-Optimized Gaussian Basis Sets for Lanthanides

Dmitrij Rappoport

Version 2 posted 09 September 2021

925

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Theoretical and Computational Chemistry

Working Paper

libkrylov, a Modular Open-Source Software Library for Extremely Large On-the-Fly Matrix Computations

Dmitrij Rappoport, Samuel Bekoe, Luke Nambi Mohanam, Scott Le, Naje' George, Filipp Furche

Version 2 posted 05 December 2022

303

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Theoretical and Computational Chemistry

Working Paper

Statistics and Bias-Free Sampling of Reaction Mechanisms from Reaction Network Models

Dmitrij Rappoport

Version 2 posted 22 May 2023

390

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6 results in Dmitrij Rappoport in Authors: Dmitrij Rappoport

Predicting Feasible Organic Reaction Pathways Using Heuristically Aided Quantum Chemistry

Excitonics: A universal set of binary gates for molecular exciton processing and signaling

Reaction Networks and the Metric Structure of Chemical Space(s)

Property-Optimized Gaussian Basis Sets for Lanthanides

libkrylov, a Modular Open-Source Software Library for Extremely Large On-the-Fly Matrix Computations

Statistics and Bias-Free Sampling of Reaction Mechanisms from Reaction Network Models

6 results in Authors: Dmitrij Rappoport