RSC – Faraday Discuss. latest articles
- Striking the right balance of encoding electron correlation in the Hamiltonian and wavefunction ansatz Tháng Năm 2, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00060A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Kalman Szenes, Maximilian Moerchen, Paul Fischill, Markus ReiherMulti-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 […]Kalman Szenes
- Tracking Li atoms in real-time with ultra-fast NMR simulations Tháng Năm 2, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00074A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Angela F Harper, Tabea Huss, Simone Koecher, Christoph ScheurerWe 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 […]Angela F Harper
- Rapidly convergent quantum Monte Carlo using a Chebyshev projector Tháng Năm 1, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00035H, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Zijun Zhao, Maria-Andreea Filip, Alexander James William ThomThe 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 […]Zijun Zhao
- Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions Tháng Năm 1, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00062E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Kemal Atalar, Yannic Rath, Rachel Crespo-Otero, George BoothWe 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 […]Kemal Atalar
- Spiers Memorial Lecture: New Directions in Molecular Scattering Tháng Tư 30, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00015C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.George C Schatz, Alec M Wodtke, Xueming YangThe 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 […]George C Schatz
- Classification and quantitative characterisation of the excited states of π-conjugated diradicals Tháng Tư 25, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00055B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Lujo Matasovic, Hugo Bronstein, Richard Friend, Felix PlasserDiradicals 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 […]Lujo Matasovic
- Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method Tháng Tư 24, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00033A, PaperDiata Traoré, Julien Toulouse, Emmanuel GinerWe 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 ChemistryDiata Traoré
- Tailored Carbon Dioxide Capacity in Carboxylate-Based Ionic Liquids† Tháng Tư 24, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00052H, PaperNicolas Scaglione, Jocasta Avila, Agilio A.H. Padua, Margarida Costa GomesWe used a library of thermally stable tetraalkylphosphonium carboxylate ILs that were easily pre- pared from available carboxylic acids. Depending on the 𝑝𝐾𝑎 of the precursor acids, the resulting ionic...The content of this RSS Feed (c) The Royal Society of […]Nicolas Scaglione
- Permutation Symmetry in Spin Adapted Many-Body Wave Functions Tháng Tư 22, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00061G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Maru Song, Ali Alavi, Giovanni Li ManniIn 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 […]Maru Song
- On synergy between ultrahigh throughput screening and machine learning in biocatalyst engineering Tháng Tư 22, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00065J, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Maximilian Gantz, Simon Valentin Mathis, Friederike Nintzel, Pietro Lio, Florian HollfelderProtein design and directed evolution have separately contributed enormously to protein engineering. Without being mutually exclusive, the former relies on computation from first principles, […]Maximilian Gantz
- Revisiting the driving force inducing phase separation in PEG-phosphate aqueous biphasic systems Tháng Tư 22, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00058G, Paper Open Access   This article is licensed under a Creative 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 GrimaudLiquid phase separation using aqueous biphasic systems (ABS) is widely used in industrial […]Sophie Bonnassieux
- Computation-guided engineering of distal mutations in an artificial enzyme Tháng Tư 21, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00069B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Fabrizio Casilli, Miquel Canyelles-Niño, Gerard Roelfes, Lur Alonso-CotchicoArtificial 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 […]Fabrizio Casilli
- Stability and Structure of the Aqueous LiTFSI-LiCl Interface Tháng Tư 18, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00026A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Hannah Wood, Hannah M Burnett, Robert Dryfe, Paola CarboneIt 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 […]Hannah Wood
- Enhancement of essential cofactors for in vivo biocatalysis Tháng Tư 15, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00013G, PaperPattarawan Intasian, Chalermroj Sutthaphirom, Oliver Bodeit , Duangthip Trisrivirat, Ninlapan Kimprasoot, Juthamas Jaroensuk, Barbara Bakker, Edda Klipp, Pimchai ChaiyenA scarcity of cofactors, necessary metabolites or substrates for in vivo enzymatic reactions are among the major barriers of product synthesis in metabolically engineered cells. This work compares our recently...The content […]Pattarawan Intasian
- Mapping inorganic crystal chemical space Tháng Tư 15, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00063C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Hyunsoo Park, Anthony Onwuli , Keith Butler, Aron WalshThe combination of elements from the Periodic Table defines a vast chemical space. Only a small fraction of these combinations yields materials that occur naturally or […]Hyunsoo Park
- Towards Efficient Quantum Computing for Quantum Chemistry: Reducing Circuit Complexity with Transcorrelated and Adaptive Ansatz Techniques Tháng Tư 15, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00039K, PaperErika Magnusson, Aaron Fitzpatrick, Stefan Knecht, Martin Rahm, Werner DobrautzThe 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 […]Erika Magnusson
- Quantum Embedding for Molecules with Auxiliary Particles - The Ghost Gutzwiller Ansatz Tháng Tư 15, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00053F, PaperCarlos Mejuto-ZaeraStrong/static electronic correlation mediates the emergence of remarkable phases of matter, and underlies the exceptional reactivity properties in transition metal-based catalysts. Modeling strongly correlated molecules and solids calls for multi-reference...The content of this RSS Feed (c) The Royal Society of ChemistryCarlos Mejuto-Zaera
- Stabilization of lithium metal in concentrated electrolytes: effects of electrode potential and solid electrolyte interphase formation Tháng Tư 15, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00038B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Anusha Pradhan, Shoma Nishimura, Yasuyuki Kondo, Tomoaki Kaneko, Yu Katayama, Keitaro Sodeyama, Yuki YamadaLithium (Li) metal negative electrodes have enticed a wide attention for high-energy-density batteries. However, its low Coulombic efficiency (CE) due to […]Anusha Pradhan
- What can Quantum Information Theory Offer to Quantum Chemistry? Tháng Tư 11, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00059E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Damiano Aliverti-Piuri, Kaustav Chatterjee, Lexin Ding, Ke Liao, Julia Liebert, Christian SchillingIt is the ultimate goal of this work to foster synergy between quantum chemistry and the flourishing field of quantum information theory. For […]Damiano Aliverti-Piuri
- Orbital optimisation in xTC transcorrelated methods Tháng Tư 10, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00036F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Daniel Kats, Evelin Martine Corvid Christlmaier, Thomas Schraivogel, Ali AlaviWe present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative perturbation […]Daniel Kats
- Striking the right balance of encoding electron correlation in the Hamiltonian and wavefunction ansatz Tháng Năm 2, 2024