ng Discover The Benefits Of Vehicle Tracking Systems For Enhanced Security & Management By www.drivespark.com Published On :: Mon, 11 Nov 2024 16:30:11 +0530 In today's fast-paced world, vehicle security is paramount. Automobile enthusiasts in India are increasingly turning to vehicle tracking systems. These systems offer a range of benefits that enhance both safety and convenience. By understanding these advantages, car owners can make informed Full Article
ng Nissan Formula E Team Completes Successful Pre-Season Testing Ahead Of Season 11 By www.drivespark.com Published On :: Tue, 12 Nov 2024 03:51:04 +0530 Nissan Formula E Team completes pre-season testing in Madrid, focusing on new GEN3 Evo cars and strategies for the upcoming championship. Full Article
ng Kia Seltos Second Generation Update: Design Changes & Hybrid Technology By www.drivespark.com Published On :: Tue, 12 Nov 2024 12:09:46 +0530 The Kia Seltos, launched in August 2019, has become a key player in the mid-size SUV market. Its modern design and extensive features have made it a standout model. This vehicle accounts for over 48% of Kia's sales in India, highlighting Full Article
ng 2024 Maruti Suzuki Dzire Video Review: Compact Sedan King Is Now More Desirable By www.drivespark.com Published On :: Tue, 12 Nov 2024 11:10:42 +0530 The fourth-generation Maruti Suzuki Dzire recently arrived on our roads and it comes with a host of upgrades including a new design that finally ditches the Swift overcoat that had held it back somewhat. DriveSpark's Promeet Ghosh got behind the wheel Full Article
ng Everything About The 2024 Maruti Dzire: Price, Features, Variants, Powertrain & More By www.drivespark.com Published On :: Tue, 12 Nov 2024 13:07:08 +0530 Maruti has introduced the latest version of the Dzire in India, starting at Rs 6.79 lakh (introductory ex-showroom price) until 31 December. The car is available in four trims, with two engine choices and two transmission options. The Dzire's pricing begins Full Article
ng Delhi Government Considers Doubling Parking Fees To Tackle Air Pollution Crisis By www.drivespark.com Published On :: Tue, 12 Nov 2024 19:23:11 +0530 India faces a growing air pollution crisis, with emissions from factories and construction activities being significant contributors. Petrol and diesel vehicles also play a major role in this issue. To address this, both central and state governments are implementing measures to Full Article
ng Hyundai And Children’s Of Alabama Strengthen Commitment To Child Passenger Safety Through Community Events By www.drivespark.com Published On :: Wed, 13 Nov 2024 01:51:17 +0530 Hyundai and Children’s of Alabama continue their partnership to promote child passenger safety, providing resources and inspections for families. Full Article
ng Hyundai IONIQ 9 SUV Showcases Spacious Lounge-like Interior Ahead Of Premiere By www.drivespark.com Published On :: Wed, 13 Nov 2024 06:51:17 +0530 Discover the Hyundai IONIQ 9's spacious lounge-like interior designed for comfort and versatility, set to premiere in Los Angeles this November. Full Article
ng Hyundai To Unveil The All-Electric IONIQ 9 During Livestream Event At AutoMobility LA On November 21 By www.drivespark.com Published On :: Wed, 13 Nov 2024 07:51:12 +0530 Join Hyundai for the livestream debut of the 2025 IONIQ 9 all-electric SUV on November 21 at AutoMobility LA. Discover the latest innovations. Full Article
ng Advanced Tips For Protecting Your Car's Exterior During India's Monsoon Season By www.drivespark.com Published On :: Wed, 13 Nov 2024 09:30:06 +0530 The monsoon season in India brings relief from the scorching heat, but it also poses challenges for car owners. Protecting your car’s exterior during this wet season is crucial to maintain its appearance and value. This guide offers advanced tips for Full Article
ng GPAT 2023: Registration will be ending today; Check Details Here By www.careerindia.com Published On :: Mon, 13 Mar 2023 09:42:52 +0530 GPAT 2023: The National Testing Agency will going to close the Graduate Pharmacy Aptitude Test (GPAT )2023 registration today. Candidates who are interested and eligible they can apply for GPAT 2023 by visiting the official website at gpat.nta.nic.in. Candidates should note Full Article
ng Maharashtra MH CET 5 year LLB Registration 2022 will be ending tomorrow; Check Details Here By www.careerindia.com Published On :: Mon, 13 Mar 2023 10:05:26 +0530 The Maharashtra State Common Entrance Test Cell will going to close the MH CET - 5 year LLB registration window tomorrow, March 14, 2023. Those candidates who are interested and eligible they can apply for MH CET 5 year LLB programme Full Article
ng UCEED 2023: Counselling Registration will start from tomorrow; Check Details Here By www.careerindia.com Published On :: Mon, 13 Mar 2023 11:57:40 +0530 UCEED 2023: The Indian Institute of Technology (IIT) Bombay will start the Undergraduate Common Entrance Examination (UCEED) 2023 counselling registration from tomorrow onwards, March 14, 2023. Candidates who are interested and eligible they can apply for UCEED Counselling for admission to Full Article
ng Concluding remarks: Faraday Discussion on NMR crystallography By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00155A, Paper Open Access This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Sharon E. AshbrookThis Faraday Discussion explored the field of NMR crystallography, considering recent developments in experimental and theoretical approaches, new advances in machine learning and applications to disordered, amorphous and dynamic materials.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng The electrochemical modulation of single molecule fluorescence By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00111G, PaperYing Yang, Yuanqing Ma, J. Justin GoodingWe demonstrate how to effectively modulate the fluorescence intensity of organic dye-labelled cell samples on an indium tin oxide surface using electrochemistry with redox-active mediators present in an oxygen scavenger buffer.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Molecular sandwich-based DNAzyme catalytic reaction towards transducing efficient nanopore electrical detection of antigen proteins By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00146J, PaperLebing Wang, Shuo Zhou, Yunjiao Wang, Yan Wang, Jing Li, Xiaohan Chen, Daming Zhou, Liyuan Liang, Bohua Yin, Youwen Zhang, Liang WangA molecular sandwich-based DNAzyme catalytic reaction is capable of transducing detectable nucleic acids as a substitute for difficult to yield protein detection in complicated biological matrices, in a nanopore.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Integrated scanning electrochemical cell microscopy platform with local electrochemical impedance spectroscopy using a preamplifier By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00122B, PaperAncheng Wang, Rong Jin, Dechen JiangAn integrated SECCM with LEIS is established by combining the preamplifier based EIS measurement with scanning electrochemical cell microscopy.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Single-molecule electrochemical imaging of ‘split waves’ in the electrocatalytic (EC') mechanism By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00126E, PaperWandong Zhao, Jin LuImaging the single molecule electrocatalytic (EC') process and correlating it with the conventional ensemble EC' mechanism.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Ion concentration polarization causes a nearly pore-length-independent conductance of nanopores By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00148F, PaperDaVante Cain, Ethan Cao, Ivan Vlassiouk, Tilman E. Schäffer, Zuzanna S. SiwyThe conductance and selectivity of low-aspect-ratio nanopores are almost independent of the length due to polarization effects controlled by the geometric and electrochemical properties of the whole (pore + reservoir) system.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Non-sticky SiNx nanonets for single protein denaturation analysis By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00117F, PaperYuanhao Wang, Nan An, Bintong Huang, Yueming ZhaiDenaturation of individual ovalbumin induced by guanidine hydrochloride and lead ions was investigated by using non-sticky SiNx nanonets.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Revealing the diverse electrochemistry of nanoparticles with scanning electrochemical cell microscopy By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00115J, PaperLachlan F. Gaudin, Cameron L. BentleyThrough presenting and discussing these findings, this article seeks to highlight complications in single-NP SECCM experiments, particularly those arising from issues with sample preparation.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Seeing nanoscale electrocatalytic reactions at individual MoS2 particles under an optical microscope: probing sub-mM oxygen reduction reaction By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00132J, Paper Open Access This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Nikan Afsahi, Zhu Zhang, Sanli Faez, Jean-Marc Noël, Manas Ranjan Panda, Mainak Majumder, Naimeh Naseri, Jean-François Lemineur, Frédéric KanoufiInterferometric scattering microscopy (iSCAT) allows visualizing individual petal-like MoS2 sub-microparticles and monitoring operando their activity towards oxygen reduction reaction.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Scanning electrochemical probe microscopy: towards the characterization of micro- and nanostructured photocatalytic materials By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00136B, Paper Open Access This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Giada Caniglia, Sarah Horn, Christine KranzThe feasibility of fabricating micro- and sub-micro-sized AFM probes based on Pt-B electrodeposition for the electrochemical detection of H2 evolution is demonstrated.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Advanced algorithm for step detection in single-entity electrochemistry: a comparative study of wavelet transforms and convolutional neural networks By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00130C, Paper Open Access This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Ziwen Zhao, Arunava Naha, Nikolaos Kostopoulos, Alina SekretarevaIn this study, two approaches for step detection in single-entity electrochemistry data are developed and compared: discrete wavelet transforms and convolutional neural networks.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Controlling the droplet cell environment in scanning electrochemical cell microscopy (SECCM) via migration and electroosmotic flow By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00080C, Paper Open Access This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Samuel F. Wenzel, Heekwon Lee, Hang RenThe contributions of migration and electroosmotic flow induced by electrochemical redox molecules in dual-barrel SECCM were characterised.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Delivery of carbon dioxide to an electrode surface using a nanopipette By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00124A, PaperJaimy Monteiro, Harry Dunne, Kim McKelveyA new scanning probe approach for the delivery of a gas-phase reactant to the surface of an electrocatalyst through a self-replenishing bubble located at the end of a scanning probe has been developed.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Nanoscale visualization of the anti-tumor effect of a plasma-activated Ringer's lactate solution By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00116H, Paper Open Access This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Junichi Usuda, Kenshin Yagyu, Hiromasa Tanaka, Masaru Hori, Kenji Ishikawa, Yasufumi TakahashiTo characterize the anti-tumor effect of plasma-activated Ringer's lactate solutions, we used scanning ion conductance microscopy, using glass nanopipettes as probes, to visualize the structural changes of the cell surface.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Charge-induced deformation of scanning electrolyte before contact By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00147H, PaperLiang LiuDeformation of liquid and gel electrolytes before touching the sample in SECCM and SGECM: equilibrium does not always exist.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Unraveling Aqueous Alcohol Freezing : new theoretical tools from graph theory to extract molecular processes in MD simulations By pubs.rsc.org Published On :: Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00165F, PaperRawan AbouHaidar, Sana Bougueroua, Denis DUFLOT, Marie-Pierre Gaigeot, Barbara E Wyslouzil, Celine ToubinIce clouds in the upper troposphere are crucial for regulating Earth’s climate by affecting stratospheric humidity and the global radiative balance. A key aspect of cloud formation is heterogeneous ice...The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Overcoming passivation through improved mass transport in dense ionic fluids By pubs.rsc.org Published On :: Faraday Discuss., 2024, 253,329-342DOI: 10.1039/D4FD00030G, Paper Open Access This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Evangelia Daskalopoulou, Philip Hunt, Christopher E. Elgar, Minjun Yang, Andrew P. Abbott, Jennifer M. HartleyFormation of metal passivation layers during electrochemical dissolution is prevented by the use of ultrasound. Migration becomes the main method of mass transport across the electrical double layer.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Observation of cavitation dynamics in viscous deep eutectic solvents during power ultrasound sonication By pubs.rsc.org Published On :: Faraday Discuss., 2024, 253,458-477DOI: 10.1039/D4FD00031E, Paper Open Access This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Ben Jacobson, Shida Li, Paul Daly, Christopher E. Elgar, Andrew P. Abbott, Andrew Feeney, Paul PrenticeWe characterise the development of cavitation structure in three deep eutectic solvents of increasing viscosity, and water, via high-speed imaging and parallel acoustic detection..The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Deep eutectic solvents on a tightrope: balancing the entropy and enthalpy of mixing By pubs.rsc.org Published On :: Faraday Discuss., 2024, 253,273-288DOI: 10.1039/D4FD00048J, PaperAdriaan van den Bruinhorst, Chiara Corsini, Guillaume Depraetère, Nithavong Cam, Agílio Pádua, Margarida Costa GomesWe quantified the balance between excess enthalpy (interactions) and excess entropy (structure/disorder) of mixing that determines large melting point depressions in deep eutectic solvents (DESs), reformulating the role of hydrogen bonding in DESs.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Machine learning-driven investigation of the structure and dynamics of the BMIM-BF4 room temperature ionic liquid By pubs.rsc.org Published On :: Faraday Discuss., 2024, 253,129-145DOI: 10.1039/D4FD00025K, Paper Open Access This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Fabian Zills, Moritz René Schäfer, Samuel Tovey, Johannes Kästner, Christian HolmWe demonstrate a learning-on-the-fly procedure to train machine-learned potentials from single-point density functional theory calculations before performing production molecular dynamics simulations.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Revisiting the driving force inducing phase separation in PEG–phosphate aqueous biphasic systems By pubs.rsc.org Published On :: Faraday Discuss., 2024, 253,181-192DOI: 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, Dorothée Petit, Peter Seem, Russel P. Cowburn, Betar M. Gallant, Alexis GrimaudWe reinvestigated the PEG/K2HPO4/H2O systems using a combination of liquid-phase nuclear magnetic resonance and high-resolution Raman spectroscopies, coupled with injection microcalorimetry.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Exploring the structure of type V deep eutectic solvents by xenon NMR spectroscopy By pubs.rsc.org Published On :: Faraday Discuss., 2024, 253,118-128DOI: 10.1039/D4FD00083H, Paper Open Access This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Matteo Boventi, Michele Mauri, Franca Castiglione, Roberto SimonuttiType V deep eutectic solvents thymol : camphor, menthol : thymol and eutectic mixtures based on menthol : carboxylic acids with variable chain length, are investigated to clarify the peculiar nanostructure of these materials..The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Speciation and dipole reorientation dynamics of glass-forming liquid electrolytes: Li[N(SO2CF3)2] mixtures of 1,3-propane sultone or tetrahydrothiophene-1,1-dioxide By pubs.rsc.org Published On :: Faraday Discuss., 2024, 253,42-54DOI: 10.1039/D4FD00050A, PaperYasuhiro Umebayashi, Erika Otani, Hikari Watanabe, Jihae HanLi[(CF3SO2)2N] mixtures with propane sultone or sulfolane, newly termed as glass-forming liquid electrolytes, exhibited large-size aggregate (AGG) formation via speciation and dipole reorientation. The AGGs may be crucial for the unique Li+ conduction.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Concluding remarks: Dense ionic fluids: because sometimes, more is more By pubs.rsc.org Published On :: Faraday Discuss., 2024, 253,510-523DOI: 10.1039/D4FD00150H, PaperRob AtkinA DIF is a electrolyte where the ion–ion distance is smaller than the Bjerrum length, causing strong electrostatic coupling in correlated domains. Ionic domains may be interspersed with non-polar or immiscible regions.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Ionic fluids out of equilibrium: electrodeposition, dissolution, electron transfer, driving forces: general discussion By pubs.rsc.org Published On :: Faraday Discuss., 2024, 253,407-425DOI: 10.1039/D4FD90036G, DiscussionAndrew P. Abbott, Rob Atkin, Margarida Costa Gomes, Jean-François Dufrêche, Christopher E. Elgar, Y. K. Catherine Fung, Kateryna Goloviznina, Alexis Grimaud, Benworth Hansen, Jennifer M. Hartley, Christian Holm, Alexei Kornyshev, Kevin R. J. Lovelock, Daniel M. Markiewitz, Joshua Maurer, Shurui Miao, Susan Perkin, Frederik Philippi, Bernhard Roling, Nicolas Schaeffer, Monika Schönhoff, David J. Sconyers, Neave Taylor, Kazuhide Ueno, Adriaan van den Bruinhorst, Masayoshi Watanabe, Yuki YamadaThe content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Re-evaluating retrosynthesis algorithms with Syntheseus By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00093E, PaperKrzysztof Maziarz, Austin Tripp, Guoqing Liu, Megan Stanley, Shufang Xie, Piotr Gaiński, Philipp Seidl, Marwin H. S. SeglerSyntheseus provides reference models and search algorithms as well as metrics to evaluate and improve synthesis planning tools.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Nafion coated nanopore electrode for improving electrochemical aptamer-based biosensing By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00144C, Paper Open Access This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Grayson F. Huldin, Junming Huang, Julius Reitemeier, Kaiyu X. FuNafion blocks the aptamer's active sites from planar gold, while the aptamer retains its redox activity from nanoporous gold.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng TBC - Concluding remarks By pubs.rsc.org Published On :: Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00174E, Paper Open Access This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Andrew CooperTBCThe content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Challenges with relativistic GW calculations in solids and molecules By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,216-238DOI: 10.1039/D4FD00043A, Paper Open Access This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Gaurav Harsha, Vibin Abraham, Dominika ZgidAccurate electronic-structure calculations for molecules and solids with heavy elements require an interplay of electronic correlations and relativistic effects. However, this tedious task poses problems for the existing quantum chemistry machinery.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Accelerated basis-set convergence of coupled-cluster excitation energies using the density-based basis-set correction method By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,315-331DOI: 10.1039/D4FD00033A, PaperDiata Traore, 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., 158, 234107 (2023)].The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Rapidly convergent quantum Monte Carlo using a Chebyshev projector By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,429-450DOI: 10.1039/D4FD00035H, Paper Open Access This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Zijun Zhao, Maria-Andreea Filip, Alex J. W. ThomWe present a series of algorithmic changes that can be used to accelerate the MR-CCMC algorithm in particular and QMC algorithms in general.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Striking the right balance of encoding electron correlation in the Hamiltonian and the wavefunction ansatz By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,359-381DOI: 10.1039/D4FD00060A, Paper Open Access This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Kalman Szenes, Maximilian Mörchen, Paul Fischill, Markus ReiherWe present a discussion of explicit correlation approaches which address the nagging problem of dealing with static and dynamic electron correlation in multi-configurational active-space approaches.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Tiled unitary product states for strongly correlated Hamiltonians By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,157-169DOI: 10.1039/D4FD00064A, Paper Open Access This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Hugh G. A. BurtonNumerical results demonstrate that highly accurate energies can be achieved with a compact quantum-compatible ansatz for both weak and strong correlation in the Hubbard model, and the repulsive pairing Hamiltonian.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Restoring translational symmetry in periodic all-orbital dynamical mean-field theory simulations By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,641-652DOI: 10.1039/D4FD00068D, Paper Open Access This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Jiachen Li, Tianyu ZhuThe use of overlapping atom-centered impurity fragments in recently-developed ab initio all-orbital DMFT, where all local orbitals within the impurity are treated with high-level quantum chemistry impurity solvers, is investigated.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Introducing electron correlation in solid-state calculations for superconducting states By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,598-611DOI: 10.1039/D4FD00073K, PaperWilver A. Muriel, Trinidad Novoa, Carlos Cárdenas, Julia Contreras-GarcíaThe superconducting electron localization can be obtained from a common solid-state calculation, where correlation is introduced as a redistribution of electrons around the Fermi level. This is applied to two typical superconductors, H3S and LaH10.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Multi-reference coupled cluster theory using the normal ordered exponential ansatz By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,170-190DOI: 10.1039/D4FD00044G, PaperAlexander D. Gunasekera, Nicholas Lee, David P. TewWe examine Lindgren's normal-ordered exponential ansatz to correlate specific spin states using spin-free excitation operators, with the aid of automatic equation generation software.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
ng Novel perturbative and variational methods for stronger correlations: general discussion By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,191-215DOI: 10.1039/D4FD90041C, DiscussionVibin Abraham, Kemal Atalar, Kenneth O. Berard, George H. Booth, Hugh G. A. Burton, Garnet K.-L. Chan, Francesco A. Evangelista, Maria-Andreea Filip, Emmanuel Giner, Alexander Gunasekera, Peter J. Knowles, Marie-Bernadette Lepetit, Ke Liao, Pierre-François Loos, Erika Magnusson, Nicholas J. Mayhall, Carlos Mejuto-Zaera, Frank Neese, Verena A. Neufeld, Pinkie Ntola, Felix Plasser, Visagan Ravindran, Christian Schilling, Gustavo Scuseria, James Shee, Benjamin X. Shi, David P. Tew, Alex J. W. Thom, Zikuan Wang, Dominika ZgidThe content of this RSS Feed (c) The Royal Society of Chemistry Full Article
