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Showing 1 to 12 of 636 entries
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A review of complementary and alternative treatments for autism spectrum disorders.

Autism research and treatment

Lofthouse N, Hendren R, Hurt E, Arnold LE, Butter E.
PMID: 23243505
Autism Res Treat. 2012;2012:870391. doi: 10.1155/2012/870391. Epub 2012 Nov 28.

Given the severe and chronic problems associated with Autism Spectrum Disorders (ASD) and the limitations of available treatments, there exists a large public health need for additional interventions. As more parents are inquiring about complementary and alternative treatments (CATs),...

Investigation of .

Chimia

Ding Y, Iannuzzi M, Hutter J.
PMID: 28982405
Chimia (Aarau). 2011 Apr 27;65(4):256-259. doi: 10.2533/chimia.2011.256.

No abstract available.

Mass density fluctuations in quantum and classical descriptions of liquid water.

The Journal of chemical physics

Galib M, Duignan TT, Misteli Y, Baer MD, Schenter GK, Hutter J, Mundy CJ.
PMID: 28668048
J Chem Phys. 2017 Jun 28;146(24):244501. doi: 10.1063/1.4986284.

First principles molecular dynamics simulation protocol is established using revised functional of Perdew-Burke-Ernzerhof (revPBE) in conjunction with Grimme's third generation of dispersion (D3) correction to describe the properties of water at ambient conditions. This study also demonstrates the consistency...

Linear Scaling Self-Consistent Field Calculations with Millions of Atoms in the Condensed Phase.

Journal of chemical theory and computation

VandeVondele J, Borštnik U, Hutter J.
PMID: 26593003
J Chem Theory Comput. 2012 Oct 09;8(10):3565-73. doi: 10.1021/ct200897x. Epub 2012 Mar 14.

In this work, the applicability and performance of a linear scaling algorithm is investigated for three-dimensional condensed phase systems. A simple but robust approach based on the matrix sign function is employed together with a thresholding matrix multiplication that...

Simulation of Adsorption Processes at Metallic Interfaces: An Image Charge Augmented QM/MM Approach.

Journal of chemical theory and computation

Golze D, Iannuzzi M, Nguyen MT, Passerone D, Hutter J.
PMID: 26583423
J Chem Theory Comput. 2013 Nov 12;9(11):5086-97. doi: 10.1021/ct400698y. Epub 2013 Oct 11.

A novel method for including polarization effects within hybrid quantum mechanics/molecular mechanics (QM/MM) simulations of adsorbate-metal systems is presented. The interactions between adsorbate (QM) and metallic substrate (MM) are described at the MM level of theory. Induction effects are...

Detection of Circulating Tumour Cells from Blood of Breast Cancer Patients via RT-qPCR.

Cancers

Andergassen U, Kölbl AC, Hutter S, Friese K, Jeschke U.
PMID: 24202442
Cancers (Basel). 2013 Sep 25;5(4):1212-20. doi: 10.3390/cancers5041212.

Breast cancer is still the most frequent cause of cancer-related death in women worldwide. Often death is not caused only by the primary tumour itself, but also by metastatic lesions. Today it is largely accepted, that these remote metastases...

Second-Order Møller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach.

Journal of chemical theory and computation

Del Ben M, Hutter J, VandeVondele J.
PMID: 26605583
J Chem Theory Comput. 2012 Nov 13;8(11):4177-88. doi: 10.1021/ct300531w. Epub 2012 Sep 24.

A novel algorithm, based on a hybrid Gaussian and plane waves (GPW) approach, is developed for the canonical second-order Møller-Plesset perturbation energy (MP2) of finite and extended systems. The key aspect of the method is that the electron repulsion...

The use of Bruton's tyrosine kinase inhibition as a bridging strategy to successful allogeneic stem cell transplant in relapsed mantle cell lymphoma.

Leukemia & lymphoma

Furtado M, Clarke K, Medd P, Hunter H, Rule S.
PMID: 25994793
Leuk Lymphoma. 2016 Feb;57(2):461-462. doi: 10.3109/10428194.2015.1050665. Epub 2015 Jun 19.

No abstract available.

A Scheme for the Evaluation of Electron Delocalization and Conjugation Efficiency in Linearly π-Conjugated Systems.

Journal of chemical theory and computation

Bruschi M, Limacher PA, Hutter J, Lüthi HP.
PMID: 26610218
J Chem Theory Comput. 2009 Mar 10;5(3):506-14. doi: 10.1021/ct8004358.

In this study, we present a scheme for the evaluation of electron delocalization and conjugation efficiency in lineraly π-conjugated systems. The scheme, based on the natural bond orbital theory, allows monitoring the evolution of electron delocalization along an extended...

Discovery and Characterization of 2-Aminooxazolines as Highly Potent, Selective, and Orally Active TAAR1 Agonists.

ACS medicinal chemistry letters

Galley G, Beurier A, Décoret G, Goergler A, Hutter R, Mohr S, Pähler A, Schmid P, Türck D, Unger R, Zbinden KG, Hoener MC, Norcross RD.
PMID: 26985297
ACS Med Chem Lett. 2015 Dec 30;7(2):192-7. doi: 10.1021/acsmedchemlett.5b00449. eCollection 2016 Feb 11.

2-Aminooxazolines were discovered as a novel structural class of TAAR1 ligands. Starting from a known adrenergic compound 1, structural modifications were made to obtain highly potent and selective TAAR1 ligands such as 12 (RO5166017), 18 (RO5256390), 36 (RO5203648), and...

Post-Synthesis Amine Borane Functionalization of a Metal-Organic Framework and Its Unusual Chemical Hydrogen Release Phenomenon.

Chemistry (Weinheim an der Bergstrasse, Germany)

Barman S, Remhof A, Koitz R, Iannuzzi M, Blacque O, Yan Y, Fox T, Hutter J, Züttel A, Berke H.
PMID: 28493380
Chemistry. 2017 Jul 03;23(37):8823-8828. doi: 10.1002/chem.201702013. Epub 2017 Jun 13.

A novel strategy for post-synthesis amine borane functionalization of MOFs under gas-solid phase transformation, utilizing gaseous diborane, is reported. The covalently confined amine borane derivative decorated on the framework backbone is stable when preserved at low temperature, but spontaneously...

Dust and Cobalt Levels in the Austrian Tungsten Industry: Workplace and Human Biomonitoring Data.

International journal of environmental research and public health

Hutter HP, Wallner P, Moshammer H, Marsh G.
PMID: 27657104
Int J Environ Res Public Health. 2016 Sep 21;13(9). doi: 10.3390/ijerph13090931.

In general, routine industrial hygiene (IH) data are collected not to serve for scientific research but to check for compliance with occupational limit values. In the preparation of an occupational retrospective cohort study it is vital to test the...

Showing 1 to 12 of 636 entries