Development and Validation of a Parameter-Free Model Chemistry for the Computation of Reliable Reaction Rates.
TLDR
In this paper, a recently developed model chemistry (jun-cheap) has been modified and proposed as an effective, reliable, and parameter-free scheme for the computation of accurate reaction rates with special reference to astrochemical and atmospheric processes.Abstract:
A recently developed model chemistry (jun-Cheap) has been slightly modified and proposed as an effective, reliable, and parameter-free scheme for the computation of accurate reaction rates with special reference to astrochemical and atmospheric processes. Benchmarks with different sets of state-of-the-art energy barriers spanning a wide range of values show that, in the absence of strong multireference contributions, the proposed model outperforms the most well-known model chemistries, reaching a subchemical accuracy without any empirical parameter and with affordable computer times. Some test cases show that geometries, energy barriers, zero point energies, and thermal contributions computed at this level can be used in the framework of the master equation approach based on the ab initio transition-state theory for obtaining accurate reaction rates.read more
Citations
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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
Andrew M. Teale,Trygve Helgaker,Andreas Savin,Carlo Adamo,Bálint Aradi,Alexei V. Arbuznikov,Paul W. Ayers,Evert Jan Baerends,Vincenzo Barone,Patrizia Calaminici,Eric Cancès,Emily A. Carter,Pratim Kumar Chattaraj,Henry Chermette,Ilaria Ciofini,T. Daniel Crawford,Frank De Proft,John Francis Dobson,Claudia Draxl,Thomas Frauenheim,Emmanuel Fromager,Patricio Fuentealba,Laura Gagliardi,Giulia Galli,Jiali Gao,Paul Geerlings,Nikitas I. Gidopoulos,Peter Gill,Paola Gori-Giorgi,Andreas Görling,Tim Gould,Stefan Grimme,Oleg V. Gritsenko,Hans Jørgen Aa. Jensen,Erin R. Johnson,Robert O. Jones,Martin Kaupp,Andreas M. Köster,Leeor Kronik,Anna I. Krylov,Simen Kvaal,Andre Laestadius,Mel Levy,Mathieu Lewin,Shubin Liu,Pierre-François Loos,Neepa T. Maitra,Frank Neese,John P. Perdew,Katarzyna Pernal,Pascal Pernot,Piotr Piecuch,Elisa Rebolini,Lucia Reining,Pina Romaniello,Adrienn Ruzsinszky,Dennis R. Salahub,Matthias Scheffler,Peter Schwerdtfeger,Viktor N. Staroverov,Jianwei Sun,Erik I. Tellgren,David J. Tozer,S. B. Trickey,Carsten A. Ullrich,Alberto Vela,Giovanni Vignale,Tomasz Wesołowski,Xin Xu,Weitao Yang +69 more
TL;DR: The history, present status, and future of density-functional theory (DFT) is informally reviewed and discussed by 70 workers in the field, including molecular scientists, materials scientists, method developers and practitioners as discussed by the authors .
Journal ArticleDOI
Accurate Biomolecular Structures by the Nano-LEGO Approach: Pick the Bricks and Build Your Geometry.
TL;DR: In this article, the authors further enlarged the compilation of available semi-experimental (SE) equilibrium structures, now covering the most important fragments containing H, B, C, N, O, F, P, S, and Cl atoms collected in the new SE100 database.
Journal ArticleDOI
junChS and junChS-F12 Models: Parameter-free Efficient yet Accurate Composite Schemes for Energies and Structures of Noncovalent Complexes.
TL;DR: In this paper, a family of effective, reliable, and parameter-free schemes for the computation of accurate interaction energies of molecular complexes ruled by noncovalent interactions is proposed, which employs cost-effective revDSD-PBEP86-D3(BJ) reference geometries.
Journal ArticleDOI
Accurate Quantum Chemical Spectroscopic Characterization of Glycolic Acid: A Route Toward its Astrophysical Detection
TL;DR: In this article , the authors used composite post-Hartree-Fock schemes and hybrid coupled-cluster/density functional theory approaches to predict the structural and ro-vibrational spectroscopic properties of the different conformers within the framework of the second-order vibrational perturbation theory.
Journal ArticleDOI
Stacked but not Stuck: Unveiling the Role of π→π* Interactions with the Help of the Benzofuran-Formaldehyde Complex.
Xiaolong Li,Lorenzo Spada,Silvia Alessandrini,Yang Zheng,Kevin G. Lengsfeld,Jens-Uwe Grabow,Gang Feng,Cristina Puzzarini,Vincenzo Barone +8 more
TL;DR: The 1:1 benzofuran-formaldehyde complex has been chosen as model system for analyzing π→π* interactions in supramolecular organizations involving heteroaromatic rings and carbonyl groups.
References
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