Journal ArticleDOI
Chemistry with ADF
G. te Velde,F.M. Bickelhaupt,Evert Jan Baerends,C. Fonseca Guerra,S. J. A. van Gisbergen,J.G. Snijders,T. Ziegler +6 more
Reads0
Chats0
TLDR
The “Activation‐strain TS interaction” (ATS) model of chemical reactivity is reviewed as a conceptual framework for understanding how activation barriers of various types of reaction mechanisms arise and how they may be controlled, for example, in organic chemistry or homogeneous catalysis.Abstract:
We present the theoretical and technical foundations of the Amsterdam Density Functional (ADF) program with a survey of the characteristics of the code (numerical integration, density fitting for the Coulomb potential, and STO basis functions). Recent developments enhance the efficiency of ADF (e.g., parallelization, near order-N scaling, QM/MM) and its functionality (e.g., NMR chemical shifts, COSMO solvent effects, ZORA relativistic method, excitation energies, frequency-dependent (hyper)polarizabilities, atomic VDD charges). In the Applications section we discuss the physical model of the electronic structure and the chemical bond, i.e., the Kohn–Sham molecular orbital (MO) theory, and illustrate the power of the Kohn–Sham MO model in conjunction with the ADF-typical fragment approach to quantitatively understand and predict chemical phenomena. We review the “Activation-strain TS interaction” (ATS) model of chemical reactivity as a conceptual framework for understanding how activation barriers of various types of (competing) reaction mechanisms arise and how they may be controlled, for example, in organic chemistry or homogeneous catalysis. Finally, we include a brief discussion of exemplary applications in the field of biochemistry (structure and bonding of DNA) and of time-dependent density functional theory (TDDFT) to indicate how this development further reinforces the ADF tools for the analysis of chemical phenomena. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 931–967, 2001read more
Citations
More filters
Journal ArticleDOI
The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The M06-2X meta-exchange correlation function is proposed in this paper, which is parametrized including both transition metals and nonmetals, and is a high-non-locality functional with double the amount of nonlocal exchange.
Journal ArticleDOI
Quantum mechanical continuum solvation models.
TL;DR: This paper presents a meta-modelling procedure called "Continuum Methods within MD and MC Simulations 3072", which automates the very labor-intensive and therefore time-heavy and expensive process of integrating discrete and continuous components into a discrete-time model.
Journal ArticleDOI
cclib: A library for package‐independent computational chemistry algorithms
TL;DR: 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.
Journal ArticleDOI
A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions.
Yan Zhao,Donald G. Truhlar +1 more
TL;DR: The new local density functional, called M06-L, is designed to capture the main dependence of the exchange-correlation energy on local spin density, spin density gradient, and spin kinetic energy density, and it is parametrized to satisfy the uniform-electron-gas limit.
Journal ArticleDOI
Science and technology roadmap for graphene, related two-dimensional crystals, and hybrid systems
Andrea C. Ferrari,Francesco Bonaccorso,Francesco Bonaccorso,Vladimir I. Fal'ko,Konstantin S. Novoselov,Stephan Roche,Peter Bøggild,Stefano Borini,Frank H. L. Koppens,Vincenzo Palermo,Nicola M. Pugno,Nicola M. Pugno,Nicola M. Pugno,Jose A. Garrido,Roman Sordan,Alberto Bianco,Laura Ballerini,Maurizio Prato,Elefterios Lidorikis,Jani Kivioja,Claudio Marinelli,Tapani Ryhänen,Alberto F. Morpurgo,Jonathan N. Coleman,Valeria Nicolosi,Luigi Colombo,Albert Fert,Albert Fert,Mar García-Hernández,Adrian Bachtold,Grégory F. Schneider,Francisco Guinea,Cees Dekker,Matteo Barbone,Zhipei Sun,Costas Galiotis,Alexander N. Grigorenko,Gerasimos Konstantatos,Andras Kis,Mikhail I. Katsnelson,Lieven M. K. Vandersypen,A. Loiseau,Vittorio Morandi,Daniel Neumaier,Emanuele Treossi,Vittorio Pellegrini,Vittorio Pellegrini,Marco Polini,Alessandro Tredicucci,Gareth M. Williams,Byung Hee Hong,Jong Hyun Ahn,Jong Min Kim,Herbert Zirath,Bart J. van Wees,Herre S. J. van der Zant,Luigi Occhipinti,Andrea di Matteo,Ian A. Kinloch,Thomas Seyller,Etienne Quesnel,Xinliang Feng,K.B.K. Teo,Nalin Rupesinghe,Pertti Hakonen,Simon R. T. Neil,Quentin Tannock,Tomas Löfwander,Jari M. Kinaret +68 more
TL;DR: An overview of the key aspects of graphene and related materials, ranging from fundamental research challenges to a variety of applications in a large number of sectors, highlighting the steps necessary to take GRMs from a state of raw potential to a point where they might revolutionize multiple industries are provided.
References
More filters
Journal ArticleDOI
On the calculation of correlation energies in the spin-density functional formalism
TL;DR: In this paper, it is shown that correlation effects can be adequately treated using the local spin density approximation using the computational effort of very small compared to CI calculations, and the method is applied to correlation energies and ionization potentials of the atoms Li to Ar and binding energies of the diatomic hydrides LiH to HCl.
Journal ArticleDOI
Molecular cluster theory for chemisorption of first row atoms on nickel /100/ surfaces
TL;DR: In this article, a self-consistent Hartree-Fock-Slater molecular cluster model for the chemisorption of first-row atoms on Ni(100) surfaces is presented.
Journal ArticleDOI
Ab initio SCF-MO calculations of methyllithium and related systems. Absence of covalent character in the carbon-lithium bonds
TL;DR: In this paper, the largest basis set used, split shell with d orbitals on carbon (SS + d), gives an optimized geometry of r(C--Li) = 2.021 A.
Journal ArticleDOI
Sind polare Organometallverbindungen “Carbanionen”? Der Einfluß des Gegenions auf Struktur und Energie von Organoalkalimetallverbindungen
TL;DR: In this article, a Ubersicht on the role of the Metall-Ionen-Einflus auf the Reaktivitat (z.B. Basizitat gegenuber Nucleophilie) des "Carbanions" is presented.
Journal ArticleDOI
A combined density functional and intrinsic reaction coordinate study on the ground state energy surface of H2CO
TL;DR: In this article, approximate density functional theory (DFT) has been used to study four elementary processes on the singlet ground state energy surface of H2CO, including the elimination of H 2 and CO from formaldehyde, the transformation of formaldehyde to trans-hydroxymethylene, the isomerization of transhydroxmethylene to cishydroxnylene, and the 1,2 elimination of h2 from cis-hoxymethylenylene.