Search

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

726

Downloads

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

831

Downloads

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

853

Downloads

Inorganic Chemistry

Working Paper

Specific Impulse and Absolute Chemical Hardness

George Santos Marinho, Robson de Farias

Version 1 posted 11 September 2020

369

Downloads

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

417

Downloads

Theoretical and Computational Chemistry

Working Paper

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

Nathanael J. King, Ian LeBlanc, Alex Brown

Version 3 posted 16 May 2024

581

Downloads

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

619

Downloads

1

Citations

Refine Search

7 results in Semi-empirical in Keywords: Semi-empirical

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

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

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

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

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