Literature DB >> 31600445

New Basis Set Exchange: An Open, Up-to-Date Resource for the Molecular Sciences Community.

Benjamin P Pritchard1, Doaa Altarawy1,2, Brett Didier3, Tara D Gibson3, Theresa L Windus1,4.   

Abstract

The Basis Set Exchange (BSE) has been a prominent fixture in the quantum chemistry community. First publicly available in 2007, it is recognized by both users and basis set creators as the de facto source for information related to basis sets. This popular resource has been rewritten, utilizing modern software design and best practices. The basis set data has been separated into a stand-alone library with an accessible API, and the Web site has been updated to use the current generation of web development libraries. The general layout and workflow of the Web site is preserved, while helpful features requested by the user community have been added. Overall, this design should increase adaptability and lend itself well into the future as a dependable resource for the computational chemistry community. This article will discuss the decision to rewrite the BSE, the new architecture and design, and the new features that have been added.

Year:  2019        PMID: 31600445     DOI: 10.1021/acs.jcim.9b00725

Source DB:  PubMed          Journal:  J Chem Inf Model        ISSN: 1549-9596            Impact factor:   4.956


  97 in total

1.  Tentative detection of HC5NH+ in TMC-1.

Authors:  N Marcelino; M Agúndez; B Tercero; C Cabezas; C Bermúdez; J D Gallego; P de Vicente; J Cernicharo
Journal:  Astron Astrophys       Date:  2020-10-27       Impact factor: 5.802

2.  Computational Study of Key Mechanistic Details for a Proposed Copper (I)-Mediated Deconstructive Fluorination of N-Protected Cyclic Amines.

Authors:  Alexey L Kaledin; Jose B Roque; Richmond Sarpong; Djamaladdin G Musaev
Journal:  Top Catal       Date:  2021-05-12       Impact factor: 2.910

3.  Substituent effects on the UV-visible spectrum and excited electronic states of dithiocarboxylates.

Authors:  Abraham K Newman; Ava M Henry; Jose P Madriaga; J Michael Sieffert; Shannon E Heinrich; Juliana T Jarboe; Vincent M Swift; Alicia Y Y Cheong; M Taylor Haynes; David F Zigler
Journal:  Photochem Photobiol Sci       Date:  2022-02-23       Impact factor: 3.982

4.  Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs.

Authors:  Daniel G A Smith; Annabelle T Lolinco; Zachary L Glick; Jiyoung Lee; Asem Alenaizan; Taylor A Barnes; Carlos H Borca; Roberto Di Remigio; David L Dotson; Sebastian Ehlert; Alexander G Heide; Michael F Herbst; Jan Hermann; Colton B Hicks; Joshua T Horton; Adrian G Hurtado; Peter Kraus; Holger Kruse; Sebastian J R Lee; Jonathon P Misiewicz; Levi N Naden; Farhad Ramezanghorbani; Maximilian Scheurer; Jeffrey B Schriber; Andrew C Simmonett; Johannes Steinmetzer; Jeffrey R Wagner; Logan Ward; Matthew Welborn; Doaa Altarawy; Jamshed Anwar; John D Chodera; Andreas Dreuw; Heather J Kulik; Fang Liu; Todd J Martínez; Devin A Matthews; Henry F Schaefer; Jiří Šponer; Justin M Turney; Lee-Ping Wang; Nuwan De Silva; Rollin A King; John F Stanton; Mark S Gordon; Theresa L Windus; C David Sherrill; Lori A Burns
Journal:  J Chem Phys       Date:  2021-11-28       Impact factor: 3.488

5.  TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations.

Authors:  Sree Ganesh Balasubramani; Guo P Chen; Sonia Coriani; Michael Diedenhofen; Marius S Frank; Yannick J Franzke; Filipp Furche; Robin Grotjahn; Michael E Harding; Christof Hättig; Arnim Hellweg; Benjamin Helmich-Paris; Christof Holzer; Uwe Huniar; Martin Kaupp; Alireza Marefat Khah; Sarah Karbalaei Khani; Thomas Müller; Fabian Mack; Brian D Nguyen; Shane M Parker; Eva Perlt; Dmitrij Rappoport; Kevin Reiter; Saswata Roy; Matthias Rückert; Gunnar Schmitz; Marek Sierka; Enrico Tapavicza; David P Tew; Christoph van Wüllen; Vamsee K Voora; Florian Weigend; Artur Wodyński; Jason M Yu
Journal:  J Chem Phys       Date:  2020-05-14       Impact factor: 3.488

6.  Transmembrane Anion Transport Mediated by Halogen Bonds: Using Off-Center Charges.

Authors:  Paulo J Costa
Journal:  Methods Mol Biol       Date:  2021

7.  Computation of host-guest binding free energies with a new quantum mechanics based mining minima algorithm.

Authors:  Peng Xu; Tosaporn Sattasathuchana; Emilie Guidez; Simon P Webb; Kilinoelani Montgomery; Hussna Yasini; Iara F M Pedreira; Mark S Gordon
Journal:  J Chem Phys       Date:  2021-03-14       Impact factor: 3.488

8.  Understanding the solubilization of Ca acetylide with a new computational model for ionic pairs.

Authors:  Mikhail V Polynski; Mariia D Sapova; Valentine P Ananikov
Journal:  Chem Sci       Date:  2020-10-08       Impact factor: 9.825

9.  Molecular Structure, Thermodynamic and Spectral Characteristics of Metal-Free and Nickel Complex of Tetrakis(1,2,5-thiadiazolo)porphyrazine.

Authors:  Yuriy A Zhabanov; Alexey V Eroshin; Igor V Ryzhov; Ilya A Kuzmin; Daniil N Finogenov; Pavel A Stuzhin
Journal:  Molecules       Date:  2021-05-15       Impact factor: 4.411

10.  Biaryl Formation via Base-Promoted Direct Coupling Reactions of Arenes with Aryl Halides.

Authors:  Muhammad Asif Iqbal; Le Lu; Hina Mehmood; Ruimao Hua
Journal:  ACS Omega       Date:  2021-06-09
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