Journal ArticleDOI
cclib: A library for package‐independent computational chemistry algorithms
TLDR
The cclib platform as discussed by the authors is a platform for the development of package-independent computational chemistry algorithms, which can automatically detect, parse, and convert the extracted information into a standard internal representation.Abstract:
There are now a wide variety of packages for electronic structure calculations, each of which differs in the algorithms implemented and the output format. Many computational chemistry algorithms are only available to users of a particular package despite being generally applicable to the results of calculations by any package. Here we present cclib, a platform for the development of package-independent computational chemistry algorithms. Files from several versions of multiple electronic structure packages are automatically detected, parsed, and the extracted information converted to a standard internal representation. A number of population analysis algorithms have been implemented as a proof of principle. In addition, cclib is currently used as an input filter for two GUI applications that analyze output files: PyMOlyze and GaussSum. © 2007 Wiley Periodicals, Inc. J Comput Chem, 2008read more
Citations
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Open Babel: An open chemical toolbox
Noel M. O'Boyle,Michael Banck,Craig A. James,Chris Morley,Tim Vandermeersch,Geoffrey R. Hutchison +5 more
TL;DR: The implementation of Open Babel is detailed, key advances in the 2.3 release are described, and a variety of uses are outlined both in terms of software products and scientific research, including applications far beyond simple format interconversion.
Journal ArticleDOI
The Role of Local Triplet Excited States and D-A Relative Orientation in Thermally Activated Delayed Fluorescence: Photophysics and Devices.
Fernando B. Dias,José Santos,José Santos,David R. Graves,Przemyslaw Data,Przemyslaw Data,Roberto S. Nobuyasu,Mark A. Fox,Andrei S. Batsanov,Tiago Palmeira,Mário N. Berberan-Santos,Martin R. Bryce,Andrew P. Monkman +12 more
TL;DR: A comprehensive photophysical investigation of a the emitter molecule DPTZ‐DBTO2, showing thermally activated delayed fluorescence (TADF), with near‐orthogonal electron donor (D) and acceptor (A) units is reported, showing critical elements that dictate reverse intersystem crossing processes and thus high efficiency in TADF.
Journal ArticleDOI
Molecular Structure of 3-Aminopropyltriethoxysilane Layers Formed on Silanol-Terminated Silicon Surfaces
Robert G. Acres,Amanda V. Ellis,Jason F. Alvino,Claire E. Lenahan,Dmitriy A. Khodakov,Gregory F. Metha,Gunther G. Andersson +6 more
TL;DR: In this article, the 3-aminopropyltriethoxysilane (APTES) was used in the silanization reaction with silanol-terminated silicon.
Journal ArticleDOI
NWChem: Past, present, and future
Edoardo Aprà,Eric J. Bylaska,W. A. de Jong,Niranjan Govind,Karol Kowalski,T. P. Straatsma,Marat Valiev,H. J. J. van Dam,Yuri Alexeev,J. Anchell,V. Anisimov,Fredy W. Aquino,Raymond Atta-Fynn,Jochen Autschbach,Nicholas P. Bauman,Jeffrey C. Becca,David E. Bernholdt,K. Bhaskaran-Nair,Stuart Bogatko,Piotr Borowski,Jeffery S. Boschen,Jiří Brabec,Adam Bruner,Emilie Cauet,Y. Chen,Gennady N. Chuev,Christopher J. Cramer,Jeff Daily,M. J. O. Deegan,Thom H. Dunning,Michel Dupuis,Kenneth G. Dyall,George I. Fann,Sean A. Fischer,Alexandr Fonari,Herbert A. Früchtl,Laura Gagliardi,Jorge Garza,Nitin A. Gawande,Soumen Ghosh,Kurt R. Glaesemann,Andreas W. Götz,Jeff R. Hammond,Volkhard Helms,Eric D. Hermes,Kimihiko Hirao,So Hirata,Mathias Jacquelin,Lasse Jensen,Benny G. Johnson,Hannes Jónsson,Ricky A. Kendall,Michael Klemm,Rika Kobayashi,V. Konkov,Sriram Krishnamoorthy,M. Krishnan,Zijing Lin,Roberto D. Lins,Rik J. Littlefield,Andrew J. Logsdail,Kenneth Lopata,Wan Yong Ma,Aleksandr V. Marenich,J. Martin del Campo,Daniel Mejía-Rodríguez,Justin E. Moore,Jonathan M. Mullin,Takahito Nakajima,Daniel R. Nascimento,Jeffrey A. Nichols,P. J. Nichols,J. Nieplocha,Alberto Otero-de-la-Roza,Bruce J. Palmer,Ajay Panyala,T. Pirojsirikul,Bo Peng,Roberto Peverati,Jiri Pittner,L. Pollack,Ryan M. Richard,P. Sadayappan,George C. Schatz,William A. Shelton,Daniel W. Silverstein,D. M. A. Smith,Thereza A. Soares,Duo Song,Marcel Swart,H. L. Taylor,G. S. Thomas,Vinod Tipparaju,Donald G. Truhlar,Kiril Tsemekhman,T. Van Voorhis,Álvaro Vázquez-Mayagoitia,Prakash Verma,Oreste Villa,Abhinav Vishnu,Konstantinos D. Vogiatzis,Dunyou Wang,John H. Weare,Mark J. Williamson,Theresa L. Windus,Krzysztof Wolinski,A. T. Wong,Qin Wu,Chan-Shan Yang,Q. Yu,Martin Zacharias,Zhiyong Zhang,Yan Zhao,Robert W. Harrison +113 more
TL;DR: The NWChem computational chemistry suite is reviewed, including its history, design principles, parallel tools, current capabilities, outreach, and outlook.
Journal ArticleDOI
Density functional theory characterization and design of high-performance diarylamine-fluorene dyes with different π spacers for dye-sensitized solar cells
TL;DR: In this article, the difference in the energy conversion efficiency of dye-sensitized solar cells (DSSCs) based on organic dyes 1 and 2 different only in their π spacer, density functional theory (DFT) and time-dependent DFT calculations of the geometries, electronic structures and absorption spectra of the organic dye before and after binding to titanium oxide were carried out.
References
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