These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.
765 related articles for article (PubMed ID: 34470363)
1. Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package. Epifanovsky E; Gilbert ATB; Feng X; Lee J; Mao Y; Mardirossian N; Pokhilko P; White AF; Coons MP; Dempwolff AL; Gan Z; Hait D; Horn PR; Jacobson LD; Kaliman I; Kussmann J; Lange AW; Lao KU; Levine DS; Liu J; McKenzie SC; Morrison AF; Nanda KD; Plasser F; Rehn DR; Vidal ML; You ZQ; Zhu Y; Alam B; Albrecht BJ; Aldossary A; Alguire E; Andersen JH; Athavale V; Barton D; Begam K; Behn A; Bellonzi N; Bernard YA; Berquist EJ; Burton HGA; Carreras A; Carter-Fenk K; Chakraborty R; Chien AD; Closser KD; Cofer-Shabica V; Dasgupta S; de Wergifosse M; Deng J; Diedenhofen M; Do H; Ehlert S; Fang PT; Fatehi S; Feng Q; Friedhoff T; Gayvert J; Ge Q; Gidofalvi G; Goldey M; Gomes J; González-Espinoza CE; Gulania S; Gunina AO; Hanson-Heine MWD; Harbach PHP; Hauser A; Herbst MF; Hernández Vera M; Hodecker M; Holden ZC; Houck S; Huang X; Hui K; Huynh BC; Ivanov M; Jász Á; Ji H; Jiang H; Kaduk B; Kähler S; Khistyaev K; Kim J; Kis G; Klunzinger P; Koczor-Benda Z; Koh JH; Kosenkov D; Koulias L; Kowalczyk T; Krauter CM; Kue K; Kunitsa A; Kus T; Ladjánszki I; Landau A; Lawler KV; Lefrancois D; Lehtola S; Li RR; Li YP; Liang J; Liebenthal M; Lin HH; Lin YS; Liu F; Liu KY; Loipersberger M; Luenser A; Manjanath A; Manohar P; Mansoor E; Manzer SF; Mao SP; Marenich AV; Markovich T; Mason S; Maurer SA; McLaughlin PF; Menger MFSJ; Mewes JM; Mewes SA; Morgante P; Mullinax JW; Oosterbaan KJ; Paran G; Paul AC; Paul SK; Pavošević F; Pei Z; Prager S; Proynov EI; Rák Á; Ramos-Cordoba E; Rana B; Rask AE; Rettig A; Richard RM; Rob F; Rossomme E; Scheele T; Scheurer M; Schneider M; Sergueev N; Sharada SM; Skomorowski W; Small DW; Stein CJ; Su YC; Sundstrom EJ; Tao Z; Thirman J; Tornai GJ; Tsuchimochi T; Tubman NM; Veccham SP; Vydrov O; Wenzel J; Witte J; Yamada A; Yao K; Yeganeh S; Yost SR; Zech A; Zhang IY; Zhang X; Zhang Y; Zuev D; Aspuru-Guzik A; Bell AT; Besley NA; Bravaya KB; Brooks BR; Casanova D; Chai JD; Coriani S; Cramer CJ; Cserey G; DePrince AE; DiStasio RA; Dreuw A; Dunietz BD; Furlani TR; Goddard WA; Hammes-Schiffer S; Head-Gordon T; Hehre WJ; Hsu CP; Jagau TC; Jung Y; Klamt A; Kong J; Lambrecht DS; Liang W; Mayhall NJ; McCurdy CW; Neaton JB; Ochsenfeld C; Parkhill JA; Peverati R; Rassolov VA; Shao Y; Slipchenko LV; Stauch T; Steele RP; Subotnik JE; Thom AJW; Tkatchenko A; Truhlar DG; Van Voorhis T; Wesolowski TA; Whaley KB; Woodcock HL; Zimmerman PM; Faraji S; Gill PMW; Head-Gordon M; Herbert JM; Krylov AI J Chem Phys; 2021 Aug; 155(8):084801. PubMed ID: 34470363 [TBL] [Abstract][Full Text] [Related]
2. Proceedings of the Second Workshop on Theory meets Industry (Erwin-Schrödinger-Institute (ESI), Vienna, Austria, 12-14 June 2007). Hafner J J Phys Condens Matter; 2008 Feb; 20(6):060301. PubMed ID: 21693862 [TBL] [Abstract][Full Text] [Related]
4. Effective fragment potential method in Q-CHEM: a guide for users and developers. Ghosh D; Kosenkov D; Vanovschi V; Flick J; Kaliman I; Shao Y; Gilbert AT; Krylov AI; Slipchenko LV J Comput Chem; 2013 May; 34(12):1060-70. PubMed ID: 23319180 [TBL] [Abstract][Full Text] [Related]
5. The MRCC program system: Accurate quantum chemistry from water to proteins. Kállay M; Nagy PR; Mester D; Rolik Z; Samu G; Csontos J; Csóka J; Szabó PB; Gyevi-Nagy L; Hégely B; Ladjánszki I; Szegedy L; Ladóczki B; Petrov K; Farkas M; Mezei PD; Ganyecz Á J Chem Phys; 2020 Feb; 152(7):074107. PubMed ID: 32087669 [TBL] [Abstract][Full Text] [Related]
6. New implementation of high-level correlated methods using a general block tensor library for high-performance electronic structure calculations. Epifanovsky E; Wormit M; Kuś T; Landau A; Zuev D; Khistyaev K; Manohar P; Kaliman I; Dreuw A; Krylov AI J Comput Chem; 2013 Oct; 34(26):2293-2309. PubMed ID: 24159628 [TBL] [Abstract][Full Text] [Related]
7. Multicomponent Quantum Chemistry: Integrating Electronic and Nuclear Quantum Effects via the Nuclear-Electronic Orbital Method. Pavošević F; Culpitt T; Hammes-Schiffer S Chem Rev; 2020 May; 120(9):4222-4253. PubMed ID: 32283015 [TBL] [Abstract][Full Text] [Related]
8. INAQS, a Generic Interface for Nonadiabatic QM/MM Dynamics: Design, Implementation, and Validation for GROMACS/Q-CHEM simulations. Cofer-Shabica DV; Menger MFSJ; Ou Q; Shao Y; Subotnik JE; Faraji S J Chem Theory Comput; 2022 Aug; 18(8):4601-4614. PubMed ID: 35901266 [TBL] [Abstract][Full Text] [Related]
9. New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node. Kaliman IA; Krylov AI J Comput Chem; 2017 Apr; 38(11):842-853. PubMed ID: 28251682 [TBL] [Abstract][Full Text] [Related]
12. On the Efficient Evaluation of the Exchange Correlation Potential on Graphics Processing Unit Clusters. Williams-Young DB; de Jong WA; van Dam HJJ; Yang C Front Chem; 2020; 8():581058. PubMed ID: 33363105 [TBL] [Abstract][Full Text] [Related]
13. Electronic structure, cationic, and excited states of nitrogen-containing spiroborates. Sidorin AE; Tikhonov SA; Samoilov IS; Osmushko IS; Svistunova IV; Tretyakova GO; Puzyr'kov ZN; Vovna VI J Mol Model; 2023 Feb; 29(3):69. PubMed ID: 36797551 [TBL] [Abstract][Full Text] [Related]
14. M-Chem: a Modular Software Package for Molecular Simulation that Spans Scientific Domains. Witek J; Heindel JP; Guan X; Leven I; Hao H; Naullage P; LaCour A; Sami S; Menger MFSJ; Cofer-Shabica DV; Berquist E; Faraji S; Epifanovsky E; Head-Gordon T Mol Phys; 2023; 121(9-10):. PubMed ID: 37470065 [TBL] [Abstract][Full Text] [Related]
15. Resource-Efficient Chemistry on Quantum Computers with the Variational Quantum Eigensolver and the Double Unitary Coupled-Cluster Approach. Metcalf M; Bauman NP; Kowalski K; de Jong WA J Chem Theory Comput; 2020 Oct; 16(10):6165-6175. PubMed ID: 32915568 [TBL] [Abstract][Full Text] [Related]
16. Quantum orbital-optimized unitary coupled cluster methods in the strongly correlated regime: Can quantum algorithms outperform their classical equivalents? Sokolov IO; Barkoutsos PK; Ollitrault PJ; Greenberg D; Rice J; Pistoia M; Tavernelli I J Chem Phys; 2020 Mar; 152(12):124107. PubMed ID: 32241157 [TBL] [Abstract][Full Text] [Related]
17. Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs. Garniron Y; Applencourt T; Gasperich K; Benali A; Ferté A; Paquier J; Pradines B; Assaraf R; Reinhardt P; Toulouse J; Barbaresco P; Renon N; David G; Malrieu JP; Véril M; Caffarel M; Loos PF; Giner E; Scemama A J Chem Theory Comput; 2019 Jun; 15(6):3591-3609. PubMed ID: 31082265 [TBL] [Abstract][Full Text] [Related]
18. The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions. Zhao Z; Braams BJ; Fukuda M; Overton ML; Percus JK J Chem Phys; 2004 Feb; 120(5):2095-104. PubMed ID: 15268347 [TBL] [Abstract][Full Text] [Related]
20. Analytic nuclear gradients of the algebraic-diagrammatic construction scheme for the polarization propagator up to third order of perturbation theory. Rehn DR; Dreuw A J Chem Phys; 2019 May; 150(17):174110. PubMed ID: 31067896 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]