RSC - Faraday Discuss. latest articles 
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This is an RSS file. You can use it to subscribe to this data in your favourite RSS reader or to display this data on your own website or blog.Striking the right balance of encoding electron correlation in the Hamiltonian and wavefunction ansatz
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Kalman Szenes, Maximilian Moerchen, Paul Fischill, Markus Reiher Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell molecules and chemical... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - May 4, 2024 Category: Chemistry Authors: Kalman Szenes Source Type: research
Tracking Li atoms in real-time with ultra-fast NMR simulations
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Angela F Harper, Tabea Huss, Simone Koecher, Christoph Scheurer We present for the first time a multiscale machine learning approach to jointly simulate atomic structure and dynamics with the corresponding solid state Nuclear Magnetic Resonance (ssNMR) observables. We study... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - May 4, 2024 Category: Chemistry Authors: Angela F Harper Source Type: research
Rapidly convergent quantum Monte Carlo using a Chebyshev projector
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Zijun Zhao, Maria-Andreea Filip, Alexander James William Thom The multi-reference coupled-cluster Monte Carlo (MR-CCMC) algorithm is a determinant-based quantum Monte Carlo (QMC) algorithm that is conceptually similar to Full Configuration Interaction QMC (FCIQMC). It has been shown 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 - May 2, 2024 Category: Chemistry Authors: Zijun Zhao Source Type: research
Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Kemal Atalar, Yannic Rath, Rachel Crespo-Otero, George Booth We build on the concept of eigenvector continuation to develop an efficient multi-state method for the rigorous and smooth interpolation of a small training set of many-body wavefunctions through chemical... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - May 2, 2024 Category: Chemistry Authors: Kemal Atalar Source Type: research
Spiers Memorial Lecture: New Directions in Molecular Scattering
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.George C Schatz, Alec M Wodtke, Xueming Yang The field of Molecular Scattering is reviewed as it pertains to gas-gas as well as gas-surface chemical reaction dynamics. We emphasize the importance of collaboration of experiment and theory, from... The content of this RSS Feed (c) The Royal Society of Chemistry (Source: RSC - Faraday Discuss. latest articles)
Source: RSC - Faraday Discuss. latest articles - May 2, 2024 Category: Chemistry Authors: George C Schatz Source Type: research
Classification and quantitative characterisation of the excited states of Ο-conjugated diradicals
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Lujo Matasovic, Hugo Bronstein, Richard Friend, Felix Plasser Diradicals are of high current interest as emerging materials for next generation optoelectronic applications. To tune their excited-state properties it would be greatly beneficial to have a detailed understanding 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 - April 27, 2024 Category: Chemistry Authors: Lujo Matasovic Source Type: research
Tailored Carbon Dioxide Capacity in Carboxylate-Based Ionic Liquids β
Faraday Discuss., 2024, Accepted Manuscript DOI: 10.1039/D4FD00052H, PaperNicolas Scaglione, Jocasta Avila, Agilio A.H. Padua, Margarida Costa Gomes We used a library of thermally stable tetraalkylphosphonium carboxylate ILs that were easily pre- pared from available carboxylic acids. Depending on the ππΎπ of the precursor acids, the resulting ionic... 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 26, 2024 Category: Chemistry Authors: Nicolas Scaglione Source Type: research
Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method
We present the first application to real molecular systems of the recently proposed linear-response theory for the density-based basis-set correction method [J. Chem. Phys. {\bf 158}, 234107 (2023)]. We apply... 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 25, 2024 Category: Chemistry Authors: Diata Traor Γ© Source Type: research
On synergy between ultrahigh throughput screening and machine learning in biocatalyst engineering
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Maximilian Gantz, Simon Valentin Mathis, Friederike Nintzel, Pietro Lio, Florian Hollfelder Protein design and directed evolution have separately contributed enormously to protein engineering. Without being mutually exclusive, the former relies on computation from first principles, while the latter is a combinatorial... 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 23, 2024 Category: Chemistry Authors: Maximilian Gantz Source Type: research
Revisiting the driving force inducing phase separation in PEG-phosphate aqueous biphasic systems
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Sophie Bonnassieux, Raj Pandya, Dhyllan Adan Skiba, Damien Degoulange, Dorothee Petit, Peter Seem, Russell Cowburn, Betar M Gallant, Alexis Jules Louis Grimaud Liquid phase separation using aqueous biphasic systems (ABS) is widely used in industrial processes for the extraction, separation and purification of macromolecules. Using water as the single solvent, a wide... 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 23, 2024 Category: Chemistry Authors: Sophie Bonnassieux Source Type: research
Permutation Symmetry in Spin Adapted Many-Body Wave Functions
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Maru Song, Ali Alavi, Giovanni Li Manni In the domain of exchange-coupled PNTM clusters, local emergent symmetries exist which can be exploited to greatly increase the sparsity of the CI eigensolutions of such systems. Sparsity of the... 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 23, 2024 Category: Chemistry Authors: Maru Song Source Type: research
Computation-guided engineering of distal mutations in an artificial enzyme
This article is licensed under aCreative Commons Attribution-NonCommercial 3.0 Unported Licence.Fabrizio Casilli, Miquel Canyelles-Ni Γ±o, Gerard Roelfes, Lur Alonso-Cotchico Artificial enzymes are valuable biocatalysts able to perform new-to-nature transformations with the precision and (enantio-)selectivity of natural enzymes. Although being highly engineered biocatalysts, they often cannot reach catalytic rates akin... 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 22, 2024 Category: Chemistry Authors: Fabrizio Casilli Source Type: research
Stability and Structure of the Aqueous LiTFSI-LiCl Interface
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Hannah Wood, Hannah M Burnett, Robert Dryfe, Paola Carbone It has recently been demonstrated that aqueous lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and lithium chloride (LiCl) solutions can form stable liquid-liquid biphasic systems when both elec- trolyte phases have sufficiently high concentrations.... 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 19, 2024 Category: Chemistry Authors: Hannah Wood Source Type: research
Stabilization of lithium metal in concentrated electrolytes: effects of electrode potential and solid electrolyte interphase formation
This article is licensed under aCreative Commons Attribution 3.0 Unported Licence.Anusha Pradhan, Shoma Nishimura, Yasuyuki Kondo, Tomoaki Kaneko, Yu Katayama, Keitaro Sodeyama, Yuki Yamada Lithium (Li) metal negative electrodes have enticed a wide attention for high-energy-density batteries. However, its low Coulombic efficiency (CE) due to parasitic electrolyte reduction has been an alarming concern. Concentrated... 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 17, 2024 Category: Chemistry Authors: Anusha Pradhan Source Type: research
Towards Efficient Quantum Computing for Quantum Chemistry: Reducing Circuit Complexity with Transcorrelated and Adaptive Ansatz Techniques
Faraday Discuss., 2024, Accepted Manuscript DOI: 10.1039/D4FD00039K, PaperErika Magnusson, Aaron Fitzpatrick, Stefan Knecht, Martin Rahm, Werner Dobrautz The near-term utility of quantum computers is hindered by hardware constraints in the form of noise. One path to achieving noise resilience in hybrid quantum algorithms is to decrease the... 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 16, 2024 Category: Chemistry Authors: Erika Magnusson Source Type: research
