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.
118 related articles for article (PubMed ID: 29771539)
1. Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid Development. Smith DGA; Burns LA; Sirianni DA; Nascimento DR; Kumar A; James AM; Schriber JB; Zhang T; Zhang B; Abbott AS; Berquist EJ; Lechner MH; Cunha LA; Heide AG; Waldrop JM; Takeshita TY; Alenaizan A; Neuhauser D; King RA; Simmonett AC; Turney JM; Schaefer HF; Evangelista FA; DePrince AE; Crawford TD; Patkowski K; Sherrill CD J Chem Theory Comput; 2018 Jul; 14(7):3504-3511. PubMed ID: 29771539 [TBL] [Abstract][Full Text] [Related]
2. PyBERTHART: A Relativistic Real-Time Four-Component TDDFT Implementation Using Prototyping Techniques Based on Python. De Santis M; Storchi L; Belpassi L; Quiney HM; Tarantelli F J Chem Theory Comput; 2020 Apr; 16(4):2410-2429. PubMed ID: 32101419 [TBL] [Abstract][Full Text] [Related]
4. Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. Parrish RM; Burns LA; Smith DGA; Simmonett AC; DePrince AE; Hohenstein EG; Bozkaya U; Sokolov AY; Di Remigio R; Richard RM; Gonthier JF; James AM; McAlexander HR; Kumar A; Saitow M; Wang X; Pritchard BP; Verma P; Schaefer HF; Patkowski K; King RA; Valeev EF; Evangelista FA; Turney JM; Crawford TD; Sherrill CD J Chem Theory Comput; 2017 Jul; 13(7):3185-3197. PubMed ID: 28489372 [TBL] [Abstract][Full Text] [Related]
5. 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]
14. DQC: A Python program package for differentiable quantum chemistry. Kasim MF; Lehtola S; Vinko SM J Chem Phys; 2022 Feb; 156(8):084801. PubMed ID: 35232182 [TBL] [Abstract][Full Text] [Related]
15. TREXIO: A file format and library for quantum chemistry. Posenitskiy E; Chilkuri VG; Ammar A; Hapka M; Pernal K; Shinde R; Landinez Borda EJ; Filippi C; Nakano K; Kohulák O; Sorella S; de Oliveira Castro P; Jalby W; Ríos PL; Alavi A; Scemama A J Chem Phys; 2023 May; 158(17):. PubMed ID: 37144717 [TBL] [Abstract][Full Text] [Related]
16. Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs. Smith DGA; Lolinco AT; Glick ZL; Lee J; Alenaizan A; Barnes TA; Borca CH; Di Remigio R; Dotson DL; Ehlert S; Heide AG; Herbst MF; Hermann J; Hicks CB; Horton JT; Hurtado AG; Kraus P; Kruse H; Lee SJR; Misiewicz JP; Naden LN; Ramezanghorbani F; Scheurer M; Schriber JB; Simmonett AC; Steinmetzer J; Wagner JR; Ward L; Welborn M; Altarawy D; Anwar J; Chodera JD; Dreuw A; Kulik HJ; Liu F; Martínez TJ; Matthews DA; Schaefer HF; Šponer J; Turney JM; Wang LP; De Silva N; King RA; Stanton JF; Gordon MS; Windus TL; Sherrill CD; Burns LA J Chem Phys; 2021 Nov; 155(20):204801. PubMed ID: 34852489 [TBL] [Abstract][Full Text] [Related]
17. DJMol: An open-source modeling platform for computational chemistry and materials science with a Python interpreter. G Prasanna K; Sunil R; Gupta K; Lee SC J Comput Chem; 2021 Nov; 42(29):2116-2129. PubMed ID: 34406662 [TBL] [Abstract][Full Text] [Related]
18. Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies. Mühlbach AH; Vaucher AC; Reiher M J Chem Theory Comput; 2016 Mar; 12(3):1228-35. PubMed ID: 26788887 [TBL] [Abstract][Full Text] [Related]
19. LibSC: Library for Scaling Correction Methods in Density Functional Theory. Mei Y; Yu J; Chen Z; Su NQ; Yang W J Chem Theory Comput; 2022 Feb; 18(2):840-850. PubMed ID: 35060732 [TBL] [Abstract][Full Text] [Related]
20. Understanding and improving the quality and reproducibility of Jupyter notebooks. Pimentel JF; Murta L; Braganholo V; Freire J Empir Softw Eng; 2021; 26(4):65. PubMed ID: 33994841 [TBL] [Abstract][Full Text] [Related] [Next] [New Search]