@article { ISI:000226728000011,
	title = {Increasing the sensitivity of 2D high-resolution NMR methods applied to quadrupolar nuclei},
	journal = {Journal of Magnetic Resonance},
	volume = {172},
	number = {2},
	year = {2005},
	month = {FEB},
	pages = {268-278},
	publisher = {ACADEMIC PRESS INC ELSEVIER SCIENCE},
	type = {Article},
	address = {525 B ST, STE 1900, SAN DIEGO, CA 92101-4495 USA},
	abstract = {<p>Gan and Kwak recently proposed a soft-pulse added mixing (SPAM) idea in the classical two-pulse multiple-quantum magic-angle spinning scheme. In the SPAM method, a soft pi/2 pulse is added after the second hard-pulse (conversion pulse) and all coherence orders in between them are constructively used to obtain the signal. We, here, further extend this idea to distributed samples where the signal mainly results from echo pathways and that from anti-echo pathways dies Out after a few t(1) increments. We show that, with a combination of SPAM and collection of fewer anti-echoes, an enhancement of the signal to noise ratio by a factor of ca. 3 may be obtained over the z-filtered version. This may prove to be useful even for samples with long T{\textquoteright}(2) relaxation times. (C) 2004 Elsevier Inc. All rights reserved.</p>},
	keywords = {high-resolution, quadrupolar nuclei, sensitivity, Solid-state NMR},
	issn = {1090-7807},
	doi = {10.1016/j.jmr.2004.11.001},
	author = {Amoureux, J. P. and Delevoye, L. and Steuernagel, S. and Gan, Zhengting and Ganapathy, Subramanian and Montagne, L.}
}
@article {42933,
	title = {Advances in molecular quantum chemistry contained in the Q-Chem 4 program package},
	journal = {Molecular Physics},
	volume = {113},
	year = {2015},
	month = {JAN},
	pages = {184-215},
	abstract = {<p>A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Moller-Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr-2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.</p>},
	author = {Shao, Yihan and Gan, Zhengting and Epifanovsky, Evgeny and Gilbert, Andrew T. B. and Wormit, Michael and Kussmann, Joerg and Lange, Adrian W. and Behn, Andrew and Deng, Jia and Feng, Xintian and Ghosh, Debashree}
}
