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Force and stress calculation with neural network wavefunction for solids
Faraday Discuss., 2024, Accepted Manuscript DOI: 10.1039/D4FD00071D, PaperYubing Qian, Xiang Li, Ji Chen Accurateab initio calculations of real solids are of fundamental importance in fields such as chemistry, phases and materials science. Recently, variational Monte Carlo (VMC) based on neural network wavefunction... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - April 10, 2024 Category: Chemistry Authors: Yubing Qian Source Type: research

Unravelling the complex speciation of halozincate ionic liquids using X-ray spectroscopies and calculations
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Jake Seymour, Ekaterina Gousseva, Frances Towers Tompkins, Lewis Parker, Najaat Alblewi, Coby James Clarke, Shusaku Hayama, Robert Palgrave, Roger Bennett, Richard Paul Matthews, Kevin R. J. Lovelock Using a combination of liquid-phase experimental X-ray spectroscopy experiments and small-scale calculations we have gained new insights into the speciation of halozincate anions in ionic liquids (ILs). Both core and... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - April 9, 2024 Category: Chemistry Authors: Jake Seymour Source Type: research

Dispersions of magnetic nanoparticles in Water/ Ionic Liquid mixtures
Faraday Discuss., 2024, Accepted Manuscript DOI: 10.1039/D4FD00028E, PaperThiago Fiuza, Mitradeep Sarkar, Jesse Cornelius Riedl, Fabrice Cousin, Gilles Demouchy, Jerome Depeyrot, Emmanuelle Dubois, Regine Perzynski, Veronique Peyre Nanoparticles (NPs) of iron oxide are dispersed in mixtures of water and ionic liquid, here ethylammonium nitrate (EAN) and the interactions NP/NP and NP/solvent are studied. They are analysed by... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - April 9, 2024 Category: Chemistry Authors: Thiago Fiuza Source Type: research

Transient IR Spectroscopy of Optically Centrifuged CO2 (R186 −R282) and Collision Dynamics for the J=244−282 States
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Michael E. Ritter, Simone Alexis DeSouza, Hannah Marie Ogden, Tara J Michael, Amy S Mullin Collisions of optically centrifuged CO2 molecules with J=244-282 (Erot =22,800-30,300 cm-1) are investigated with high-resolution transient IR absorption spectroscopy to reveal collisional and orientational phenomena of molecules with hyper-thermal rotational... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - April 6, 2024 Category: Chemistry Authors: Michael E. Ritter Source Type: research

Chain-length dependent organisation in mixtures of hydrogenous and fluorous ionic liquids
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Naomi Elstone, Emily Shaw, Karina Shimizu, Joshua Lai, Bruno Dem é, Paul Lane, Matthew L Costen, Kenneth G McKendrick, Sarah Elizabeth Youngs, Sarah E. Rogers, Jose Nuno Canongia Lopes, Duncan W Bruce, John M. Slattery As part of an ongoing study of the structure and properties of mixtures of ionic liquids in which one component has a hydrocarbon chain and the other a semiperfluorocarbon chain,... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - April 5, 2024 Category: Chemistry Authors: Naomi Elstone Source Type: research

A Perspective on the Future of Quantum Chemical Software: The Example of the ORCA Program Package
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Frank Neese TBC The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - April 4, 2024 Category: Chemistry Authors: Frank Neese Source Type: research

Cumulant Green's function methods for molecules
Faraday Discuss., 2024, Accepted Manuscript DOI: 10.1039/D4FD00037D, PaperPierre-Francois Loos, Antoine Marie, Abdallah Ammar The cumulant expansion of the Green ’s function is a computationally efficient beyond-GW approach renowned for its significant enhancement of satellite features in materials. In contrast to the ubiquitous GW approximation... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - April 4, 2024 Category: Chemistry Authors: Pierre-Francois Loos Source Type: research

Spinless formulation of linearized adiabatic connection approximation and its comparison with second order N-electron valence state perturbation theory
Faraday Discuss., 2024, Accepted Manuscript DOI: 10.1039/D4FD00054D, PaperYang Guo, Katarzyna Pernal The adiabatic connection (AC) approximation, along with its linearized variant AC0, was introduced as a method of obtaining dynamic correlation energy. When using a complete active space self-consistent field (CASSCF)... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - April 3, 2024 Category: Chemistry Authors: Yang Guo Source Type: research

Accurate and Interpretable Representation of Correlated Electronic Structure via Tensor Product Selected CI
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Nicole M Braunscheidel, Arnab Bachhar, Nicholas J. Mayhall The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - March 29, 2024 Category: Chemistry Authors: Nicole M Braunscheidel Source Type: research

Magnetic structure of a multiferroic compound: Cu2OCl2
Faraday Discuss., 2024, Accepted Manuscript DOI: 10.1039/D4FD00042K, PaperJulien L évèque, Elisa Rebolini, Andrès Saùl, Marie-Bernadette Lepetit The Cu2OCl2 compound has been shown to be a high-temperature spin-driven multiferroic system, with a linear magneto-electric coupling. In this paper we propose a complete study of its magnetic structure.... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - March 28, 2024 Category: Chemistry Authors: Julien L évèque Source Type: research

Gaussian Processes for Finite Size Extrapolation of Many-Body Simulations
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Edgar Josue Landinez-Borda, Kenneth O. Berard, Annette Lopez, Brenda M Rubenstein Key to being able to accurately model the properties of realistic materials is being able to predict their properties in the thermodynamic limit. Nevertheless, because most many-body electronic structure methods... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - March 25, 2024 Category: Chemistry Authors: Edgar Josue Landinez-Borda Source Type: research

Linear ether-based highly concentrated electrolytes for Li-sulfur batteries
Faraday Discuss., 2024, Accepted Manuscript DOI: 10.1039/D4FD00024B, PaperToru Ishikawa, Shohei Haga, Keisuke Shigenobu, Taku Sudoh, Seiji Tsuzuki, Wataru Shinoda, Kaoru Dokko, Masayoshi Watanabe, Kazuhide Ueno Li-S batteries have attracted attention as next-generation rechargeable batteries owing to their high theoretical capacity and cost-effectiveness. Sparingly solvating electrolytes hold promise because they suppress the dissolution and shuttling of... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - March 25, 2024 Category: Chemistry Authors: Toru Ishikawa Source Type: research

Electric Field Induced Associations in the Double Layer of Salt-in-Ionic-Liquid Electrolytes
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Daniel M. Markiewitz, Zachary Goodwin, Michael McEldrew, J. Pedro de Souza, Xuhui Zhang, Rosa Maria Espinosa-Marzal, Martin Z. Bazant Ionic liquids (ILs) are an extremely exciting class of electrolytes for energy storage applications because of their unique combination of properties. Upon dissolving alkali metal salts, such as Li or... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - March 23, 2024 Category: Chemistry Authors: Daniel M. Markiewitz Source Type: research

Wave mechanics in an ionic liquid mixture
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Timothy Groves, Susan Perkin Experimental measurements of interactions in ionic liquids and concentrated electrolytes over the past decade or so have revealed simultaneous monotonic and oscillatory decay modes. These observations have been hard to... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - March 22, 2024 Category: Chemistry Authors: Timothy Groves Source Type: research

Challenges with relativistic GW calculations in solids and molecules
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Harsha Gaurav, Abraham Vibin, Dominika Zgid For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - March 20, 2024 Category: Chemistry Authors: Harsha Gaurav Source Type: research