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Theoretical and Computational Chemistry

Working Paper

Exploring Alternate Methods to High-Level Vibrational Correction Calculations of NMR Spin-Spin Coupling Constants

Ronan Gleeson, Patrick A. Aggelund, Frederik C. Østergaard, Kasper F. Schaltz, Stephan P. A. Sauer

Version 1 posted 02 November 2023

158

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Theoretical and Computational Chemistry

Working Paper

Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set

Dominique Wappett, Lars Goerigk

Version 2 posted 25 September 2023

461

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Catalysis

Working Paper

Improved Electrocatalytic Selectivity and Activity for Ammonia Synthesis on Diporphyrin Catalysts

Hao Wan, Alexander bagger, Jan Rossmeisl

Version 1 posted 18 March 2022

409

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1

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Biological and Medicinal Chemistry

Working Paper

Capture of activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase

Gabriela C. Schröder, William B. O'Dell, Simon P. Webb, Pratul K. Agarwal, Flora Meilleur

Version 1 posted 13 December 2021

288

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Theoretical and Computational Chemistry

Working Paper

Limits to Hole Mobility and Doping in Copper Iodide

Joe Willis, Romain Claes, Qi Zhou, Matteo Giantomassi, Gian-Marco Rignanese, Geoffroy Hautier, David O. Scanlon

Version 1 posted 27 June 2023

265

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Physical Chemistry

Working Paper

Exploring Structural Nuances in Germanium Halide Perovskites using Solid-state 73Ge and 133Cs NMR Spectroscopy

Riley Hooper, Chuyi Ni, Dylan Tkachuk, Yingjie He, Victor Terskikh, Jonathan Veinot, Vladimir Michaelis

Version 1 posted 14 December 2021

361

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Organic Chemistry

Working Paper

Structural design and in flow synthesis of aromatic endoperoxides as oxygen releasing agents at physiological conditions

Marco Agnes, Adelaide Santagata, Daniele Veclani, Alessandro Venturini, Magda Monari, Paolo Dambruoso, Ilse Manet

Version 1 posted 30 July 2024

83

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Organic Chemistry

Working Paper

Exploring the Reactivity of Rigid 1-Azadienes Derived from Methylene γ-Lactams. Applications to the Stereoselective Synthesis of γ-Spirolactams.

Adrián López-Francés, Zuriñe Serna-Burgos, Xabier del Corte, Jesús M. de los Santos, Abel de Cózar, Javier Vicario

Version 1 posted 13 March 2024

454

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Organic Chemistry

Working Paper

Ab initio Accuracy Neural Network Potential for Drug-like Molecules

Manyi Yang, Duo Zhang, Xinyan Wang, Lingfeng Zhang, Tong Zhu, Han Wang

Version 1 posted 20 May 2024

459

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Theoretical and Computational Chemistry

Review

The Big Problem in Surface Catalysis Modelling

Chen-Chen Er, Yee Wen Teh, Xin Ying Kong, Soungmin Bae, Yu Kumagai, Siang-Piao Chai, Yee Sin Ang

Version 1 posted 18 March 2024

287

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588 results in DFT, density functional theory in Keywords: DFT, density functional theory

Exploring Alternate Methods to High-Level Vibrational Correction Calculations of NMR Spin-Spin Coupling Constants

Benchmarking Density Functional Theory Methods for Metalloenzyme Reactions: The Introduction of the MME55 Set

Improved Electrocatalytic Selectivity and Activity for Ammonia Synthesis on Diporphyrin Catalysts

Capture of activated dioxygen intermediates at the copper-active site of a lytic polysaccharide monooxygenase

Limits to Hole Mobility and Doping in Copper Iodide

Exploring Structural Nuances in Germanium Halide Perovskites using Solid-state 73Ge and 133Cs NMR Spectroscopy

Structural design and in flow synthesis of aromatic endoperoxides as oxygen releasing agents at physiological conditions

Exploring the Reactivity of Rigid 1-Azadienes Derived from Methylene γ-Lactams. Applications to the Stereoselective Synthesis of γ-Spirolactams.

Ab initio Accuracy Neural Network Potential for Drug-like Molecules

The Big Problem in Surface Catalysis Modelling

588 results in Keywords: DFT, density functional theory