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Theoretical and Computational Chemistry

Working Paper

Accurate Prediction of the S1 Excitation Energy in Solvated Azobenzene Derivatives via Embedded Orbital-Tuned Bethe-Salpeter Calculations

Aseem Rajan Kshirsagar, Gabriele D'Avino, Xavier Blase, Jing Li, Roberta Poloni

Version 1 posted 09 December 2019

437

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Analytical Chemistry

Working Paper

Document Embedding Centroids: New and Versatile Semantic Descriptors for Compounds

John Santa Maria, Scott Gleim, Eugen Lounkine, Jeremy Jenkins

Version 1 posted 09 November 2020

478

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Theoretical and Computational Chemistry

Working Paper

Predicting Binding from Screening Assays with Transformer Network Embeddings

Paul Morris, Rachel St Clair, Elan Barenholtz, William Edward Hahn

Version 1 posted 24 January 2020

1,109

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Physical Chemistry

Working Paper

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

Kevin Carter-Fenk, Christopher J. Mundy, John Herbert

Version 1 posted 28 April 2021

311

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Theoretical and Computational Chemistry

Working Paper

The significance of negativity of the target density in Frozen-Density Embedding Theory based simulations

Niccolò Ricardi, Cristina Elizabeth González-Espinoza, Tomasz Adam Wesołowski

Version 1 posted 15 April 2022

90

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Theoretical and Computational Chemistry

Review

Subsystem Density-Functional Theory (Update)

Christoph Jacob, Johannes Neugebauer

Version 2 posted 08 December 2023

463

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Theoretical and Computational Chemistry

Working Paper

Molecular conductance calculations on single-molecule junctions using projection-based density functional embedding

Dávid P. Jelenfi, Attila Tajti, Péter G. Szalay

Version 2 posted 14 November 2024

114

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Theoretical and Computational Chemistry

Working Paper

Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model

Tomislav Piteša, Severin Polonius, Leticia González, Sebastian Mai

Version 1 posted 17 January 2024

331

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Theoretical and Computational Chemistry

Working Paper

Projected atomic orbitals as optimal virtual space for excited state projection-based embedding calculations

Ádám B. Szirmai, Bence Hégely, Attila Tajti, Mihály Kállay, Péter G. Szalay

Version 2 posted 13 March 2024

588

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Theoretical and Computational Chemistry

Working Paper

Accuracy of projected atomic virtual orbital space in embedding applications

Ádám B. Szirmai, Bónis Barcza, Attila Tajti, Péter G. Szalay

Version 2 posted 22 April 2024

172

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17 results in Embedding in Keywords: Embedding

Accurate Prediction of the S1 Excitation Energy in Solvated Azobenzene Derivatives via Embedded Orbital-Tuned Bethe-Salpeter Calculations

Document Embedding Centroids: New and Versatile Semantic Descriptors for Compounds

Predicting Binding from Screening Assays with Transformer Network Embeddings

Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding

The significance of negativity of the target density in Frozen-Density Embedding Theory based simulations

Subsystem Density-Functional Theory (Update)

Molecular conductance calculations on single-molecule junctions using projection-based density functional embedding

Excitonic Configuration Interaction: Going Beyond the Frenkel Exciton Model

Projected atomic orbitals as optimal virtual space for excited state projection-based embedding calculations

Accuracy of projected atomic virtual orbital space in embedding applications

17 results in Keywords: Embedding