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
Natural population analysis
TL;DR: In this paper, a method of "natural population analysis" was developed to calculate atomic charges and orbital populations of molecular wave functions in general atomic orbital basis sets, which seems to exhibit improved numerical stability and to better describe the electron distribution in compounds of high ionic character.
Journal ArticleDOI
UFF, a full periodic table force field for molecular mechanics and molecular dynamics simulations
TL;DR: In this article, the Universal force field (UFF) is described, where the force field parameters are estimated using general rules based only on the element, its hybridization, and its connectivity.
Journal ArticleDOI
COSMO : a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient
Andreas Klamt,Gerrit Schüürmann +1 more
TL;DR: In this paper, an algorithm for the accurate calculation of dielectric screening effects in solvents is presented, which leads to rather simple expressions for the screening energy and its analytic gradient with respect to the solute coordinates.
MonographDOI
Solvents and Solvent Effects in Organic Chemistry.
TL;DR: In this article, Solvent effects on acid/base equilibria and Tautomeric Equilibria have been investigated in terms of acid-base behavior and specific Solute/Solvent interactions.
Journal ArticleDOI
Reaction Path Following in Mass-Weighted Internal Coordinates
TL;DR: In this article, the authors extended their previous algorithm for following reaction paths downhill to use mass-weighted internal coordinates, which has the correct tangent vector and curvature vectors in the limit or small step size but requires only the transition vector and the energy gradients.