Journal ArticleDOI
Spinach--a software library for simulation of spin dynamics in large spin systems.
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TLDR
A software library incorporating recent research into efficient simulation algorithms for large spin systems is introduced, and Liouville space simulations of most liquid-state NMR experiments on 40+ spin systems can now be performed without effort on a desktop workstation.About:
This article is published in Journal of Magnetic Resonance.The article was published on 2011-02-01. It has received 357 citations till now. The article focuses on the topics: Spin chemistry & Spin-½.read more
Citations
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Training Schrödinger’s cat: quantum optimal control
Steffen J. Glaser,Ugo Boscain,Tommaso Calarco,Christiane P. Koch,Walter Köckenberger,Ronnie Kosloff,Ilya Kuprov,Burkhard Luy,Sophie Schirmer,Thomas Schulte-Herbrüggen,Dominique Sugny,Dominique Sugny,Frank K. Wilhelm +12 more
TL;DR: In this communication, state-of-the-art quantum control techniques are reviewed and put into perspective by a consortium of experts in optimal control theory and applications to spectroscopy, imaging, as well as quantum dynamics of closed and open systems.
Journal ArticleDOI
Dynamic nuclear polarization for sensitivity enhancement in modern solid-state NMR.
TL;DR: This review provides an in-depth overview of the relevant topics involved in DNP-enhanced MAS NMR spectroscopy and underlines that MAS DNP has moved far beyond the proof-of-concept stage and has become an important tool for research in these fields.
Journal ArticleDOI
Second order gradient ascent pulse engineering
TL;DR: Improvements to the gradient ascent pulse engineering (GRAPE) algorithm are reported, including more accurate gradients, convergence acceleration using the Broyden-Fletcher-Goldfarb-Shanno (BFGS) quasi-Newton algorithm as well as faster control derivative calculation algorithms.
Journal ArticleDOI
Hybrid Quantum-Classical Approach to Quantum Optimal Control.
TL;DR: It is shown that the most computationally demanding part of gradient-based algorithms, namely, computing the fitness function and its gradient for a control input, can be accomplished by the process of evolution and measurement on a quantum simulator.
Journal ArticleDOI
Principles and applications of EPR spectroscopy in the chemical sciences.
TL;DR: A theoretical framework and examples are provided to illustrate the vast scope of the technique in chemical research and how EPR spectroscopy may be used to derive chemical information.
References
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Journal ArticleDOI
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Paolo Giannozzi,Stefano Baroni,Stefano Baroni,Nicola Bonini,Matteo Calandra,Roberto Car,Carlo Cavazzoni,Davide Ceresoli,Guido L. Chiarotti,Matteo Cococcioni,Ismaila Dabo,Andrea Dal Corso,Andrea Dal Corso,Stefano de Gironcoli,Stefano de Gironcoli,Stefano Fabris,Stefano Fabris,Guido Fratesi,Ralph Gebauer,Ralph Gebauer,Uwe Gerstmann,Christos Gougoussis,Anton Kokalj,Michele Lazzeri,Layla Martin-Samos,Nicola Marzari,Francesco Mauri,Riccardo Mazzarello,Stefano Paolini,Alfredo Pasquarello,Lorenzo Paulatto,Lorenzo Paulatto,Carlo Sbraccia,Sandro Scandolo,Sandro Scandolo,Gabriele Sclauzero,Gabriele Sclauzero,Ari P. Seitsonen,Alexander Smogunov,Paolo Umari,Renata M. Wentzcovitch +40 more
TL;DR: QUANTUM ESPRESSO as discussed by the authors is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density functional theory, plane waves, and pseudopotentials (norm-conserving, ultrasoft, and projector-augmented wave).
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
TL;DR: 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.
Journal ArticleDOI
Depth-First Search and Linear Graph Algorithms
TL;DR: The value of depth-first search or “backtracking” as a technique for solving problems is illustrated by two examples of an improved version of an algorithm for finding the strongly connected components of a directed graph.
Book
Principles of nuclear magnetic resonance in one and two dimensions
TL;DR: In this paper, the dynamics of nuclear spin systems were studied by two-dimensional exchange spectroscopy and nuclear magnetic resonance imaging (NEMI) imaging, and two different correlation methods based on coherence transfer were proposed.