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S

Stefan Knecht

algorithmiq ltd.

32H指数
93论文数
5.8K被引数
收录论文 38
发表时间
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Resolving a three-decade misassignment in hydroxylated C60 chemistry解决羟基化C60化学中长达三十年的误判
errCommunications Chemistry
IF6.2
err2026-04-22
err0
errOAAI
errYue Xu; Martina Stella; Stefan Knecht; Fabijan Pavošević; Vijay Krishna
err分享
err收藏
Approximate quantum circuit compilation for proton-transfer kinetics on quantum processors
errphys. chem. chem. phys.
IF0
err2026-01-26
err0
errOAAI
errArseny Kovyrshin; Dilhan Manawadu; Edoardo Altamura; George Pennington; Benjamin Jaderberg; Sebastian Brandhofer; Anton Nykänen; Aaron Miller; Walter Talarico; Stefan Knecht; Fabijan Pavošević; Alberto Baiardi; Francesco Tacchino; Ivano Tavernelli; Stefano Mensa; Jason Crain; Lars Tornberg; Anders Broo
err分享
err收藏
Hyperfine Coupling Constants on Quantum Computers: Performance, Errors, and Future Prospects量子计算机上的超精细耦合常数：性能、误差及未来展望
errJournal of Chemical Theory and Computation
IF5.5
err2025-08-11
err0
errOAAI
errPhillip W. K. Jensen; Gustav Stausbøll Hedemark; Karl Michael Ziems; Erik Rosendahl Kjellgren; Peter Reinholdt; Stefan Knecht; Sonia Coriani; Jacob Kongsted; Stephan P. A. Sauer
err分享
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Small tensor product distributed active space (STP-DAS) framework for relativistic and non-relativistic multiconfiguration calculations: Scaling from 109 on a laptop to 1012 determinants on a supercomputer
errCHEMICAL PHYSICS REVIEWS
IF6.2
err2024-10-29
err2
errOAAI
errHu, Hang; Upadhyay, Shiv; Lu, Lixin; Jenkins, Andrew J.; Zhang, Tianyuan; Shayit, Agam; Knecht, Stefan; Li, Xiaosong
err分享
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The variational quantum eigensolver self-consistent field method within a polarizable embedded framework
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-03-27
err4
errOAAI
errKjellgren, Erik Rosendahl; Reinholdt, Peter; Fitzpatrick, Aaron; Talarico, Walter N.; Jensen, Phillip W. K.; Sauer, Stephan P. A.; Coriani, Sonia; Knecht, Stefan; Kongsted, Jacob
err分享
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Towards efficient quantum computing for quantum chemistry: reducing circuit complexity with transcorrelated and adaptive ansatz techniques迈向量子化学的高效量子计算: 通过互相关和自适应ansatz技术降低电路复杂性
errFARADAY DISCUSSIONS
IF3.1
err2024-01-01
err3
errOAAI
errMagnusson, Erika; Fitzpatrick, Aaron; Knecht, Stefan; Rahm, Martin; Dobrautz, Werner
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Bonsai Algorithm: Grow Your Own Fermion-to-Qubit Mappings
errPRX QUANTUM
IF11
err2023-08-01
err8
errOAAI
errMiller, Aaron; Zimboras, Zoltan; Knecht, Stefan; Maniscalco, Sabrina; Garcia-Perez, Guillermo
err分享
err收藏
Correlated Dirac-Coulomb-Breit multiconfigurational self-consistent-field methods
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-01-23
err13
errOAAI
errHoyer, Chad E.; Lu, Lixin; Hu, Hang; Shumilov, Kirill D.; Sun, Shichao; Knecht, Stefan; Li, Xiaosong
err分享
err收藏
Quantum correlations in molecules: from quantum resourcing to chemical bonding分子中的量子关联: 从量子资源到化学键
errQUANTUM SCIENCE AND TECHNOLOGY
IF5
err2022-12-05
err12
errOAAI
errDing, Lexin; Knecht, Stefan; Zimboras, Zoltan; Schilling, Christian
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err收藏
Simplified State Interaction for Matrix Product State Wave Functions
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2021-12-03
err4
errOAAI
errFreitag, Leon; Baiardi, Alberto; Knecht, Stefan; Gonzalez, Leticia
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Complete characterization of the 3p Rydberg complex of a molecular ion: MgAr+. I. Observation of the Mg(3pσ)Ar+ B+ state and determination of its structure and dynamics
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-08-20
err9
errOAAI
errWehrli, Dominik; Genevriez, Matthieu; Knecht, Stefan; Reiher, Markus; Merkt, Frederic
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Modern quantum chemistry with [Open]Molcas现代量子化学与 [开] Molcas
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-06-05
err355
errOAAI
errAquilante, Francesco; Autschbach, Jochen; Baiardi, Alberto; Battaglia, Stefano; Borin, Veniamin A.; Chibotaru, Liviu F.; Conti, Irene; De Vico, Luca; Delcey, Mickael; Galvan, Ignacio Fdez.; Ferre, Nicolas; Freitag, Leon; Garavelli, Marco; Gong, Xuejun; Knecht, Stefan; Larsson, Ernst D.; Lindh, Roland; Lundberg, Marcus; Malmqvist, Per Ake; Nenov, Artur; Norell, Jesper; Odelius, Michael; Olivucci, Massimo; Pedersen, Thomas B.; Pedraza-Gonzalez, Laura; Phung, Quan M.; Pierloot, Kristine; Reiher, Markus; Schapiro, Igor; Segarra-Marti, Javier; Segatta, Francesco; Seijo, Luis; Sen, Saumik; Sergentu, Dumitru-Claudiu; Stein, Christopher J.; Ungur, Liviu; Vacher, Morgane; Valentini, Alessio; Veryazov, Valera
err分享
err收藏
The DIRAC code for relativistic molecular calculations
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-05-26
err252
errOAAI
errSaue, Trond; Bast, Radovan; Gomes, Andre Severo Pereira; Jensen, Hans Jorgen Aa; Visscher, Lucas; Aucar, Ignacio Agustin; Di Remigio, Roberto; Dyall, Kenneth G.; Eliav, Ephraim; Fasshauer, Elke; Fleig, Timo; Halbert, Loic; Hedegard, Erik Donovan; Helmich-Paris, Benjamin; Ilias, Miroslav; Jacob, Christoph R.; Knecht, Stefan; Laerdahl, Jon K.; Vidal, Marta L.; Nayak, Malaya K.; Olejniczak, Malgorzata; Olsen, Jogvan Magnus Haugaard; Pernpointner, Markus; Senjean, Bruno; Shee, Avijit; Sunaga, Ayaki; van Stralen, Joost N. P.
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Density matrix renormalization group with efficient dynamical electron correlation through range separation (vol 142, 224108, 2015)
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2020-04-21
err0
errOAAI
errHedegard, E. D.; Knecht, S.; Kielberg, J. S.; Jensen, H. J. Aa.; Reiher, M.
err分享
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Approximate Analytical Gradients and Nonadiabatic Couplings for the State-Average Density Matrix Renormalization Group Self-Consistent-Field Method
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-10-31
err16
errOAAI
errFreitag, Leon; Ma, Yingjin; Baiardi, Alberto; Knecht, Stefan; Reiher, Markus
err分享
err收藏
OpenMolcas: From Source Code to Insight
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2019-09-11
err806
errOAAI
errGalvan, Ignacio Fdez; Vacher, Morgane; Alavi, Ali; Angeli, Celestino; Aquilante, Francesco; Autschbach, Jochen; Bao, Jie J.; Bokarev, Sergey I.; Bogdanov, Nikolay A.; Carlson, Rebecca K.; Chibotaru, Liviu F.; Creutzberg, Joel; Dattani, Nike; Delcey, Mickael G.; Dong, Sijia S.; Dreuw, Andreas; Freitag, Leon; Manuel Frutos, Luis; Gagliardi, Laura; Gendron, Frederic; Giussani, Angelo; Gonzalez, Leticia; Grell, Gilbert; Guo, Meiyuan; Hoyer, Chad E.; Johansson, Marcus; Keller, Sebastian; Knecht, Stefan; Kovacevic, Goran; Kallman, Erik; Li Manni, Giovanni; Lundberg, Marcus; Ma, Yingjin; Mai, Sebastian; Malhado, Joao Pedro; Malmqvist, Per Ake; Marquetand, Philipp; Mewes, Stefanie A.; Norell, Jesper; Olivucci, Massimo; Oppel, Markus; Quan Manh Phung; Pierloot, Kristine; Plasser, Felix; Reiher, Markus; Sand, Andrew M.; Schapiro, Igor; Sharma, Prachi; Stein, Christopher J.; Sorensen, Lasse Kragh; Truhlar, Donald G.; Ugandi, Mihkel; Ungur, Liviu; Valentini, Alessio; Vancoillie, Steven; Veryazov, Valera; Weser, Oskar; Wesolowski, Tomasz A.; Widmark, Per-Olof; Wouters, Sebastian; Zech, Alexander; Zobel, J. Patrick; Lindh, Roland
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Density matrix renormalization group pair-density functional theory (DMRG-PDFT): singlet-triplet gaps in polyacenes and polyacetylenes
errCHEMICAL SCIENCE
IF7.4
err2019-01-01
err75
errOAAI
errSharma, Prachi; Bernales, Varinia; Knecht, Stefan; Truhlar, Donald G.; Gagliardi, Laura
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Relativistic quantum chemical calculations show that the uranium molecule U2 has a quadruple bond
errNATURE CHEMISTRY
IF20.2
err2018-10-29
err86
errOAAI
errKnecht, Stefan; Jensen, Hans Jorgen Aa.; Saue, Trond
err分享
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Efficient Relativistic Density-Matrix Renormalization Group Implementation in a Matrix-Product Formulation
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2018-03-20
err42
errOAAI
errBattaglia, Stefano; Keller, Sebastian; Knecht, Stefan
err分享
err收藏
Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2017-11-28
err9
errOAAI
errAlam, Md. Mehboob; Deur, Killian; Knecht, Stefan; Fromager, Emmanuel
err分享
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研究方向

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合作学者
合作期刊
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Donald G. Truhlar
H 指数: 187 · 论文数: 1.9K
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Hans Ågren
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L
Laura Gagliardi
H 指数: 97 · 论文数: 1.1K
T
Trygve Helgaker
H 指数: 87 · 论文数: 435
J
Jochen Autschbach
H 指数: 84 · 论文数: 869
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