# Search results

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2015 > 145 > Complete > 410-416

^{1}H NMR measurements were performed within the synthesized particular phosphorus ylide involving 4-formylphenyl phenylcarbamate. Four rotational process and thereby parameters were targeted for rotation around the C?C, C-C, HC?NC and OC?NC bonds. The Gibbs free activation energy in CDCl

_{3}, ΔG

^{<}>

_{e}

_{x}

_{p}, was found to be 64+/-2, 50+/-2, 41+/-2...

Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy > 2015 > 140 > Complete > 585-599

^{1}H NMR,

^{13}C NMR spectroscopy, elemental analyses and mass spectra. The reliabilities of various ab initio methods including HF and B3LYP were evaluated. The bond lengths, bond angles, dihedral angles, charge density on atoms at 7 were calculated...

Chemical Physics > 2013 > 422 > Complete > 175-183

Journal of Non-Crystalline Solids > 2013 > 373-374 > Complete > 51-56

_{2}glass were measured and fitted using individual Gaussian components. The structural origin of the components were interpreted using the results of ab initio density functional theory calculations performed on Ge

_{n}Se

_{m}nanoclusters (n=2-6, 12; m=6-9, 12, 14-16, 30) which represent the local structure of GeSe

_{2}glass and on some...

Comptes rendus - Chimie > 2004 > 7 > 3-4 > 403-416

^{1}

^{9}F, parametres quadripolaires de

^{2}

^{3}Na,

^{2}

^{7}Al,

^{6}

^{9}

^{,}

^{7}

^{1}Ga. Ces grandeurs ont ete obtenues en utilisant des calculs semi-empiriques ou ab initio dont les principes...

Archives of Metallurgy and Materials > 2004 > Vol. 49, iss. 3 > 505-518

Archives of Metallurgy and Materials > 2004 > Vol. 49, iss. 3 > 535-544

Protein Science > 30 > 4 > 728 - 734

International Journal of Chemical Kinetics > 53 > 3 > 457 - 464

*S*)‐lactate has been conducted. The conformational landscape, the enthalpy of formation of the ground state, ${\Delta}_{f}{H}^{\circ -}\left(0\phantom{\rule{0ex}{0ex}}K\right)=-600.2\pm 2.2$ kJ mol

^{−1}, the thermochemistry (entropy, specific heat, enthalpy function), adiabatic ionization energy, and the single bond dissociation energies are also mapped out. Unimolecular elimination reactions leading...

International Journal of Chemical Kinetics > 53 > 3 > 390 - 402

International Journal of Quantum Chemistry > 120 > 24 > n/a - n/a

Journal of Computational Chemistry > 41 > 25 > 2168 - 2176

^{2+}in liquid ammonia has been investigated via an ab initio quantum mechanical charge field molecular dynamics (QMCF MD) simulation approach. To achieve this, three different simulation systems were considered in this study, namely Cu

^{2+}in rigid and flexible ammonia at Hartree‐Fock (HF) level of theory, as well...

Journal of Computational Chemistry > 41 > 22 > 2001 - 2014

_{2}N‐CH‐COOH and HN‐CH

_{2}‐COOH) as well as MCSCF and MRCI (H

_{2}N‐CH

_{2}‐COO) methods via two different conformational search strategies generating initial structures for optimizations by (a) removing H atoms from glycine conformers...

The Canadian Journal of Chemical Engineering > 98 > 1 > 274 - 280

*ab initio*study, using the coupled cluster calculations (CCSD) method was conducted to investigate the kinetics of the ozone degradation in gas and aqueous phases considering the reaction of ozone with the hydroperoxyl radical. Two potential transition state paths, oxygen and hydrogen transfer, are studied and compared. It was revealed by the

*ab initio*quantum chemical calculations that the calculated...

International Journal of Quantum Chemistry > 119 > 24 > n/a - n/a

_{2}, Mg

_{2}, Ca

_{2}, Sr

_{2}, and Ba

_{2}) is investigated by theoretical calculation. Photoassociation based on ab initio calculations is rationalized by Franck‐Condon filtering. The optimal target states of photoassociations have been obtained, which are A

^{1}∑

^{+}

_{u}state for Be

_{2}, Mg

_{2}, and Ca

_{2}, and are B

^{1}∑

^{+}

_{u}state for Sr

_{2}and Ba

_{2}, corresponding to vibrational transition...

Russian Journal of Physical Chemistry A > 2019 > 93 > 11 > 2250-2255

Journal of the American Ceramic Society > 102 > 12 > 7521 - 7532