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Theoretical and Computational Chemistry

Working Paper

On the trustability of semi-empirical methods to the calculation of gas phase formation enthalpies of inorganic compounds containing heavy metals: tin borates

Robson de Farias

Version 1 posted 15 September 2017

840

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Inorganic Chemistry

Working Paper

Specific Impulse and Absolute Chemical Hardness

George Santos Marinho, Robson de Farias

Version 1 posted 11 September 2020

302

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Inorganic Chemistry

Working Paper

Super-Heavy Elements (Z = 100-109) Treated as Calcium Clusters: First Ionization Energies

Robson de Farias

Version 1 posted 05 May 2020

391

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Catalysis

Working Paper

Computational High-Throughput Screening of Polymeric Photocatalysts: Exploring the Effect of Composition, Sequence Isomerism and Conformational Degrees of Freedom

isabelle Heath-Apostolopoulos, Liam Wilbraham, Martijn Zwijnenburg

Version 4 posted 11 December 2018

704

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Theoretical and Computational Chemistry

Working Paper

A Variant on the CREST Algorithm for Non-Covalent Clusters of Flexible Molecules

Nathanael J. King, Ian LeBlanc, Alex Brown

Version 2 posted 30 August 2023

398

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Catalysis

Working Paper

A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

Liam Wilbraham, Enrico Berardo, Lukas Turcani, Kim Jelfs, Martijn Zwijnenburg

Version 2 posted 18 June 2018

780

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Organic Chemistry

Working Paper

Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using the Pariser-Parr-Pople semi-empirical quantum chemistry method

Kjell Jorner, Robert Pollice, Cyrille Lavigne, Alán Aspuru-Guzik

Version 2 posted 08 February 2024

495

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1

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7 results in Semi-Empirical in Keywords: Semi-Empirical

On the trustability of semi-empirical methods to the calculation of gas phase formation enthalpies of inorganic compounds containing heavy metals: tin borates

Specific Impulse and Absolute Chemical Hardness

Super-Heavy Elements (Z = 100-109) Treated as Calcium Clusters: First Ionization Energies

Computational High-Throughput Screening of Polymeric Photocatalysts: Exploring the Effect of Composition, Sequence Isomerism and Conformational Degrees of Freedom

A Variant on the CREST Algorithm for Non-Covalent Clusters of Flexible Molecules

A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

Ultrafast computational screening of molecules with inverted singlet-triplet energy gaps using the Pariser-Parr-Pople semi-empirical quantum chemistry method

7 results in Keywords: Semi-Empirical