co Tamil Nadu Common Entrance Test (TANCET) 2017 Registration Begins By www.careerindia.com Published On :: Thu, 23 Feb 2017 10:18:29 +0530 The procedure for seeking admission to MBA, MCA, and M.E/ M.Tech/ M.Arch./ M.Plan. Degree programs for the academic year 2017-2018 consist of the following two steps: Appearing for the Tamil Nadu Common Entrance Test (TANCET) 2017 in March 2017. Applying Full Article
co Income Tax Refund: పన్ను రిటర్న్ క్లెయిమ్ కోసం కొత్త మార్గదర్శకాలు ఇవే.. సీబీడీటీ వెల్లడి.. By telugu.goodreturns.in Published On :: Sat, 05 Oct 2024 15:30:15 +0530 Tax Refund Claim: దేశంలో అధిక ఆదాయంతో పన్ను శాఖ ప్రకటించిన శ్లాబ్ రేట్లకు అనుగుణంగా తమ రిటర్న్ ఫైల్ చేస్తున్నారు. ఈ క్రమంలో చాలా మంది పాతపన్న పరిపాలనలో ఉన్న రిఫండ్స్, క్లెయిమ్స్ పొందేందుకు దాని ప్రకారం రిటర్న్ ఫైల్ చేస్తున్నారు. ఈ క్రమంలో సెంట్రల్ బోర్డ్ ఆఫ్ డైరెక్ట్ టాక్సెస్ నుంచి కొత్త మార్గదర్శకాలు Full Article
co Election Commission : ಶಿಗ್ಗಾವಿ ಕಾಂಗ್ರೆಸ್ ಅಭ್ಯರ್ಥಿ ಪಠಾಣ್ ವಿರುದ್ದ ಕೇಂದ್ರ ಚುನಾವಣಾ ಆಯೋಗಕ್ಕೆ ಬಿಜೆಪಿ ದೂರು By kannada.oneindia.com Published On :: Wed, 13 Nov 2024 09:43:42 +0530 ಹಾವೇರಿ, ನವೆಂಬರ್ 13: ಶಿಗ್ಗಾವಿ ಕ್ಷೇತ್ರದ ಕಾಂಗ್ರೆಸ್ ಅಭ್ಯರ್ಥಿ ಯಾಸೀರ್ ಖಾನ್ ಪಠಾಣ್ ವಿರುದ್ದ ಬಿಜೆಪಿ ಮುಖ್ಯ ಚುನಾವಣಾ ಆಯುಕ್ತರಿಗೆ ದೂರು ನೀಡಿದೆ. ಬಿಜೆಪಿ ಚುನಾವಣಾ ಏಜೆಂಟ್ ಆಗಿರುವ ಎಸ್ ಕೆ ಅಕ್ಕಿ ಇ - ಮೇಲ್ ಮೂಲಕ ಮುಖ್ಯ ಚುನಾವಣಾ ಆಯುಕ್ತರಿಗೆ ದೂರು ನೀಡಿದ್ದಾರೆ. ಹಾವೇರಿ ಎಸ್ ಪಿ ಆಂಶುಕುಮಾರ್ ಅವರು ಕಾಂಗ್ರೆಸ್ ಅಭ್ಯರ್ಥಿ ಯಾಸೀರ್ Full Article
co New Generation Renault Duster Testing Commenced In India: All Details Here By www.drivespark.com Published On :: Mon, 11 Nov 2024 13:09:15 +0530 Renault has started testing the new-generation Duster on Indian roads, with a launch anticipated in 2025. The test vehicle was heavily camouflaged, but certain features like the rear door handles and taillight design confirmed its identity. This model is expected to Full Article
co Comprehensive Guide To Car Leasing For Beginners In India By www.drivespark.com Published On :: Mon, 11 Nov 2024 16:00:11 +0530 Leasing a car for the first time can be an exciting yet daunting experience. For automobile enthusiasts in India, understanding the nuances of leasing is crucial. This guide will walk you through the essentials, ensuring you make informed decisions and enjoy Full Article
co 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
co Kia Syros Name Confirmed: First SUV Under The Automaker's 2.0 Strategy By www.drivespark.com Published On :: Mon, 11 Nov 2024 19:22:17 +0530 Kia has officially announced the name of its upcoming SUV, the Syros. This vehicle will be the first to launch under Kia's 2.0 strategy in India. Following the success of the Seltos, Kia has expanded into various segments, and the Syros Full Article
co 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
co 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
co 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
co 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
co Bentley Continental GT And GTC Speed To Debut In Italy At Milano Autoclassica 2024 By www.drivespark.com Published On :: Tue, 12 Nov 2024 21:51:11 +0530 Discover the Bentley Continental GT and GTC Speed at Milano Autoclassica 2024, showcasing luxury, performance, and innovative design. Full Article
co 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
co 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
co JEE Mains 2023 Application Form Correction Window Open; Check Details Here By www.careerindia.com Published On :: Mon, 13 Mar 2023 13:01:08 +0530 JEE Mains 2023: The National Testing Agency, NTA has opened the facility to edit and make corrections on the Joint Entrance Examination (JEE) 2023 application form for session 2 exam. BTech, BE and B.Arch candidates who have filled the JEE Mains Full Article
co Kannur University Admission 2023: Applications are Invited for UG and PG Courses By www.careerindia.com Published On :: Fri, 28 Apr 2023 12:33:44 +0530 Applications are invited to get admission in Kannur University. Registration forms for various programmes across several departments are accessible on Kannur University's official admission webpage. The deadline for applications is 30 May 2023. Students can pursue undergraduate, graduate, and certificate programmes Full Article
co 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
co 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
co Electrochemiluminescence microscopy for the investigation of peptide interactions within planar lipid membranes By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00137K, PaperKaoru Hiramoto, Kosuke Ino, Ibuki Takahashi, Ayumi Hirano-Iwata, Hitoshi ShikuWe propose the use of electrochemiluminescence microscopy in a solution of [Ru(bpy)3]2+ and tri-n-propylamine to monitor alterations in lipid membranes due to peptide action.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
co 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
co 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
co 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
co 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
co Regulation of transmembrane current through modulation of biomimetic lipid membrane composition By pubs.rsc.org Published On :: Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00149D, PaperZhiwei Shang, Jing Zhao, Mengyu Yang, Yuling Xiao, Wenjing Chu, Yilin Cai, Xiaoqing Yi, Meihua Lin, Fan XiaA biomimetic lipid membrane was developed by integrating DNA nanowires with a two-dimensional nanofluid membrane. By manipulating the DNA content, the composition of the membrane can be controlled, thereby adjusting ion transport.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
co 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
co 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
co 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
co 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
co Heterogeneous Li coordination in solvent-in-salt electrolytes enables high Li transference numbers By pubs.rsc.org Published On :: Faraday Discuss., 2024, 253,343-364DOI: 10.1039/D4FD00012A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Anne Hockmann, Florian Ackermann, Diddo Diddens, Isidora Cekic-Laskovic, Monika SchönhoffUnusually high Li transference numbers (t+ > 0.7) in a bisolvent-in-salt electrolyte are explained by a heterogeneous Li solvation structure, which yields two distinctly different Li species with different transport behavior.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
co 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
co 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
co Overdetermination method for accurate dynamic ion correlations in highly concentrated electrolytes By pubs.rsc.org Published On :: Faraday Discuss., 2024, 253,100-117DOI: 10.1039/D4FD00034J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Tabita Pothmann, Maleen Middendorf, Christian Gerken, Pinchas Nürnberg, Monika Schönhoff, Bernhard RolingAn experimental overdetermination method and a Reverse Monte Carlo-based approach lead to strongly reduced uncertainties of transport parameters for highly concentrated electrolytes and to accurate information about ion correlations and transport limitations in batteries.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
co Cationic micelles in deep eutectic solvents: effects of solvent composition By pubs.rsc.org Published On :: Faraday Discuss., 2024, 253,26-41DOI: 10.1039/D4FD00045E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Iva Manasi, Stephen M. King, Karen J. EdlerThe size of cationic micelles in a pTSA based deep eutectic solvent can be tuned by changing the solvent composition, which alters the surfactant–solvent interactions.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
co Linear ether-based highly concentrated electrolytes for Li–sulfur batteries By pubs.rsc.org Published On :: Faraday Discuss., 2024, 253,385-406DOI: 10.1039/D4FD00024B, PaperToru Ishikawa, Shohei Haga, Keisuke Shigenobu, Taku Sudoh, Seiji Tsuzuki, Wataru Shinoda, Kaoru Dokko, Masayoshi Watanabe, Kazuhide UenoLinear ether-based electrolytes show low solubility of the sulfur species, stability towards Li metal and polysulfide nucleophiles. Li–S cells using the lightweight electrolyte demonstrated an energy density exceeding 300 W h kg−1.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
co Ion transport in polymerized ionic liquids: a comparison of polycation and polyanion systems By pubs.rsc.org Published On :: Faraday Discuss., 2024, 253,426-440DOI: 10.1039/D4FD00070F, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Javad Jeddi, Jukka Niskanen, Benoît H. Lessard, Joshua SangoroFour model 1,2,3-triazole-based polyILs with polycation or polyanion backbones, are investigated to understand the impact of mobile ion types and backbone chemical structure.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
co 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
co Spiers Memorial Lecture: From cold to hot, the structure and structural dynamics of dense ionic fluids By pubs.rsc.org Published On :: Faraday Discuss., 2024, 253,11-25DOI: 10.1039/D4FD00086B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Matthew S. Emerson, Raphael Ogbodo, Claudio J. MargulisThis article presents a perspective on what we think are key topics related to the structure and structural dynamics of ILs and to some extent high-temperature molten salts.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
co 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
co 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
co 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
co Adsorption and vibrational spectroscopy of CO on the surface of MgO from periodic local coupled-cluster theory By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,628-640DOI: 10.1039/D4FD00041B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Hong-Zhou Ye, Timothy C. BerkelbachLocal correlation allows accurate periodic CCSD(T) calculations to be efficiently performed for molecules on realistic surfaces with large basis sets, yielding accurate adsorption energies and vibrational frequencies.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
co 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
co Classification and quantitative characterisation of the excited states of π-conjugated diradicals By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,107-129DOI: 10.1039/D4FD00055B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Lujo Matasović, Hugo Bronstein, Richard H. Friend, Felix PlasserA detailed classification scheme for the excited states of diradicals is presented highlighting the connections between the states of closed-shell and open-shell molecules.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
co 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
co Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,542-569DOI: 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 H. BoothEfficient multi-state interpolation of many-body wavefunctions enables rigorous nonadiabatic molecular dynamics with analytical forces and nonadiabatic coupling vectors.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
co 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
co 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
co CO adsorption on Pt(111) studied by periodic coupled cluster theory By pubs.rsc.org Published On :: Faraday Discuss., 2024, 254,586-597DOI: 10.1039/D4FD00085D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Johanna P. Carbone, Andreas Irmler, Alejandro Gallo, Tobias Schäfer, William Z. Van Benschoten, James J. Shepherd, Andreas GrüneisApplication of periodic coupled-cluster theory for CO adsorption energies on the Pt(111) surface. The adsorption energy at the top site is mainly electrostatic, while at the fcc site it is correlation-based. This difference might account for the challenges DFT faces with the CO puzzle.The content of this RSS Feed (c) The Royal Society of Chemistry Full Article
co 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
co 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