The results of MNDO, AM1 and PM3 semi-empirical calculations and HF/6-31G*, MP/6-31G*, MP2/6-311+G**, and B3LYP/6-311G** and QCISD/6-31G* ab initio methods for angle strain and conjugation effects in twist-boat, boat, and half-chair geometries of (Z,Z,Z)-cycloocta-1,3,5-triene indicate that all methods, except PM3, predict wrong ordering of the conformations.

A reliable computational method for the prediction of organoselenium geometries and bond dissociation energies (BDEs) has been determined on the basis of the performance of density functional theory (DFT: B3LYP and B3PW91) and ab initio molecular orbital procedures (Hartree-Fock (HF)) in conjunction with various Pople basis sets including (but not limited to) the 6-31G(d), 6-31G(d,p), 6-311G(d)...

This paper investigates the Jahn-Teller effect in the icosahedral cation B(80)(+) and compares the descent in symmetry with that in C(60)(+). For both cations the icosahedral ground state is a (2)H(u) state, which exhibits a H ⊗ (g ⊕ 2h) Jahn-Teller instability. A detailed construction of the potential energy surface of B(80)(+) using different DFT methods including B3LYP/6-31G(d), VWN/6-31G(d)...

Molecular interaction between perthiolated [beta]-cyclodextrin (CD) and the guests molecules adamantaneacetic acid (AD) and ferroceneacetic acid (FC); and the effect of the interaction on the electron transition of CD anchored particles Ning, Ming, "Molecular interaction between perthiolated [beta]-cyclodextrin (CD) and the guests molecules adamantaneacetic acid (AD) and ferroceneacetic acid (F...

Algorithms for the efficient calculation of two-electron integrals in the newly developed mixed ramp-Gaussian basis sets are presented, alongside a Fortran90 implementation of these algorithms, RampItUp. These new basis sets have significant potential to (1) give some speed-up (estimated at up to 20% for large molecules in fully optimised code) to general-purpose Hartree-Fock (HF) and density f...

This paper reports findings from an AHRC-funded project into the use of more than one language in research projects. Using 35 seminar presentations and 25 researcher profiles, we investigated how researchers from differing disciplines became aware of the possibilities, complexities, and emerging practices of researching where more than one language is used: for example, in initial research desi...

Variations of heavy metals concentrations (Pb, Zn, Ni and Cd) in suspended matter as well as the physical properties (temperature, salinity, dissolved oxygen and pH) at five coastal sites and one reference station (offshore) were measured on seasonal base of the year 2005. Seasonal variations of seawater temperature, salinity, pH and dissolved oxygen were significant different, meanwhile; spati...

ت ُـ ا ةيباسحلا جماربلا لامعتسا نع ةجتانلا ةيلعافلا سايقل ةيّقيبطت تانوّكم ةساردلا هذه ددّح ةعوفدمل ةيتامولعم ةيمآ دوجوب يبيرقتلا قطنملا ةيرظن ىلع ةزكترملا هيجوتلاو ةرطيسلا ةمظنأ ةسدنه ىلإ ةفداه . نإ اعم دوجوب اهلامعتسا لجلأ ةهجوم ةيّسايقلا تانوّكملا ةيطّخ ريغو ةدقعم ةيباسح تلاد . و ثحبت ةساردلا هذه نم ةيّسايقلا تانوّكملا لامعتسا يف اهدامتعا بجاولا ةقيرطلا يف اًضيأ أ نم فلتخم ددع نيب ليضفتلا لج تامولعملا...

1 نارهت يكشزپ مولع هاگشناد ،تشادهب هدكشناد ،تشادهب شزومآ دشرا يسانشراك يوجشناد ناريا ، 2 لوئسم هدنسيون : رايداتسا هورگ نارهت يكشزپ مولع هاگشناد ،تشادهب هدكشناد ،تشادهب شزومآ ، ناريا . يكينورتكلا تسپ : [email protected] 3 نارهت يكشزپ مولع هاگشناد ،تشادهب هدكشناد ،هيذغت هورگ رايداتسا ناريا ، 4 رامآ هورگ رايداتسا يضاير و ، ريدم تاقيقحت زكرم ي ،يناتسراميب ت يناسر علاطا و تيريدم هدكشن...