GBRV update and JTH testing

نویسنده

  • Kevin F. Garrity
چکیده

These notes contain a discussion of a minor update of the GBRV potentials as well as new testing data on both the GBRV potentials and the recently released JTH PAW set. This testing includes a new zinc blende test set, which has been examined with the ∆-factor test[1]. The updated testing data are consistent with earlier tests which show very good performance for the GBRV potential set. The tests on the JTH set indicate that while the majority of the PAWs are sufficiently accurate, the JTH PAW table requires revisions before it is sufficiently robust for general use in high-throughput computations.

برای دانلود رایگان متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

ثبت نام

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Notes on ABINIT GBRV PAW’s

Notes on and testing results for the ABINIT PAW versions of the GBRV pseudopotential library.

متن کامل

International consensus statement on an update of the classification criteria for definite antiphospholipid syndrome (APS).

New clinical, laboratory and experimental insights, since the 1999 publication of the Sapporo preliminary classification criteria for antiphospholipid syndrome (APS), had been addressed at a workshop in Sydney, Australia, before the Eleventh International Congress on antiphospholipid antibodies. In this document, we appraise the existing evidence on clinical and laboratory features of APS addre...

متن کامل

Genetic testing in patients with acute coronary syndrome undergoing percutaneous coronary intervention: a cost-effectiveness analysis.

BACKGROUND The CYP2C19 genotype is a predictor of adverse cardiovascular events in acute coronary syndrome (ACS) patients undergoing percutaneous coronary intervention (PCI) treated with clopidogrel. OBJECTIVES We aimed to evaluate the cost-effectiveness of a CYP2C19*2 genotype-guided strategy of antiplatelet therapy in ACS patients undergoing PCI, compared with two 'no testing' strategies (e...

متن کامل

Qualitative point-of-care D-dimer testing compared with quantitative D-dimer testing in excluding pulmonary embolism in primary care.

BACKGROUND General practitioners can safely exclude pulmonary embolism (PE) by using the Wells PE rule combined with D-dimer testing. OBJECTIVE To compare the accuracy of a strategy using the Wells rule combined with either a qualitative point-of-care (POC) D-dimer test performed in primary care or a quantitative laboratory-based D-dimer test. METHODS We used data from a prospective cohort ...

متن کامل

Disposition and alpha(1)-adrenoceptor binding characteristics of JTH-601 and its metabolites in rat tissues.

The present study was performed to characterize the disposition and alpha(1)-adrenoceptor binding of JTH-601, a novel alpha(1L)-adrenoceptor antagonist, and its metabolites (beta-D-glucopyranosyl uronic acid, JTH-601-G1; hydrogen sulfate, JTH-601-S1) in the rat prostate and other tissues. JTH-601, JTH-601-G1, and JTH-601-S1 inhibited competitively specific [(3)H]tamsulosin binding in the prosta...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

عنوان ژورنال:

دوره   شماره 

صفحات  -

تاریخ انتشار 2014