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6 results in Authors: Peter G. Adams

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

163

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Materials Chemistry

Working Paper

ARC-MOF: A Diverse Database of Metal-Organic Frameworks with DFT-Derived Partial Atomic Charges and Descriptors for Machine Learning

Jake Burner, Jun Luo, Andrew White, Adam Mirmiran, Ohmin Kwon, Peter G. Boyd, Stephen Maley, Marco Gibaldi, Scott Simrod, Victoria Ogden, Tom K. Woo

Version 1 posted 01 August 2022

1,743

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Theoretical and Computational Chemistry

Working Paper

Benchmarking aspects of ab initio fragment models for accurate excimer potential energy surfaces

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

Version 4 posted 10 May 2023

492

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Physical Chemistry

Working Paper

Ultrafast Energy Transfer Between Lipid-Linked Chromophores and Plant Light-Harvesting Complex II

Ashley M. Hancock, Minjung Son, Muath Nairat, Tiejun Wei, Lars J. C. Jeuken, Christopher D. P. Duffy, Gabriela S. Schlau-Cohen, Peter G. Adams

Version 1 posted 16 March 2021

396

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Theoretical and Computational Chemistry

Working Paper

Comparison of approximate intermolecular potentials for ab initio fragment calculations on medium sized N-heterocycles

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

Version 3 posted 18 March 2022

221

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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

531

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6 results in Peter G. Adams in Authors: Peter G. Adams

Accuracy of projected atomic virtual orbital space in embedding applications

ARC-MOF: A Diverse Database of Metal-Organic Frameworks with DFT-Derived Partial Atomic Charges and Descriptors for Machine Learning

Benchmarking aspects of ab initio fragment models for accurate excimer potential energy surfaces

Ultrafast Energy Transfer Between Lipid-Linked Chromophores and Plant Light-Harvesting Complex II

Comparison of approximate intermolecular potentials for ab initio fragment calculations on medium sized N-heterocycles

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

6 results in Authors: Peter G. Adams