Results 1 to 10 of about 787,351 (178)
Recent Advances in Cartesian-Grid DFT in Atoms and Molecules [PDF]
Frontiers in Chemistry, 2022 In the past several decades, density functional theory (DFT) has evolved as a leading player across a dazzling variety of fields, from organic chemistry to condensed matter physics.
Sangita Majumdar, Amlan K. Roy
doaj +2 more sources
Molecules, 2022 Starting from [Ru(pyO)2(nbd)] 1 and a N,P,N-tridentate ligand (2a: PhP(pic)2, 2b: PhP(pyO)2) (nbd = 2,5-norbornadiene, pic = 2-picolyl = 2-pyridylmethyl, pyO = 2-pyridyloxy = pyridine-2-olate), the compounds [PhP(μ-pic)2(μ-pyO)Ru(κ2-pyO)] (3a) and [PhP(μ-
Lisa Ehrlich +3 more
doaj +1 more source
Crystals, 2023 Two new Co(II) and Cu(II) azido complexes with 4-picoline (4-Pic) and pyridine-2-carboxaldoxime (HAld) were synthesized by self-assembly of the organic ligand and the M(II) nitrate in the presence of azide as a co-ligand. Their structures were determined
Mezna Saleh Altowyan +4 more
doaj +1 more source
A Theoretical Study of the C–X Bond Cleavage Mediated by Cob(II)Aloxime
Molecules, 2022 The C–X bond cleavage in different methyl halides (CH3X; X = Cl, Br, I) mediated by 5,6-dimethylbenzimidazole-bis(dimethylglyoximate)cobalt(II) (CoIICbx) was theoretically investigated in the present work. An SN2-like mechanism was considered to simulate
Luis E. Seijas +5 more
doaj +1 more source
Molecules, 2023 Phenylgermaniumpyridine-2-olate PhGe(pyO)3 (compound 1Ge) and CuCl react with the formation of the heteronuclear complex Ph(pyO)Ge(μ2-pyO)2CuCl (2Ge’) rather than forming the expected compound PhGe(μ2-pyO)3CuCl (2Ge).
Jörg Wagler, Robert Gericke
doaj +1 more source
Slowing and cooling molecules and neutral atoms by time-varying electric field gradients [PDF]
, 1999 A method of slowing, accelerating, cooling, and bunching molecules and neutral atoms using time-varying electric field gradients is demonstrated with cesium atoms in a fountain. The effects are measured and found to be in agreement with calculation. Time-
A. Cable +62 more
core +2 more sources
Development of “Functional Groups in Molecules” Models For Fundamental Science Curriculum
Walailak Journal of Science and Technology, 2011 In order to teach quantum concepts to primary school students, new molecular models have been developed to better visualize a few typical molecules. Both computer and physical molecular models particularly those displaying functional groups were created ...
Kowit KITTIWUTTHISAKDI +3 more
doaj +1 more source
Atom–molecule coherence in Bose gases [PDF]
Physics Reports, 2004 In an atomic gas near a Feshbach resonance, the energy of two colliding atoms is close to the energy of a bound state, i.e., a molecular state, in a closed channel that is coupled to the incoming open channel. Due to the different spin arrangements of the atoms in the open channel and the atoms in the molecular state, the energy difference between the ...
Duine, R.A., Stoof, H.T.C.
openaire +4 more sources
The Trans Influence in Unsymmetrical Pincer Palladacycles: An Experimental and Computational Study
Inorganics, 2016 A library of unsymmetrical SCN pincer palladacycles, [ClPd{2-pyr-6-(RSCH2)C6H3}], R = Et, Pr, Ph, p-MePh, and p-MeOPh, pyr = pyridine, has been synthesized via C–H bond activation, and used, along with PCN and N’CN unsymmetrical pincer palladacycles ...
Sarote Boonseng +6 more
doaj +1 more source
QT-AIM analysis of neutral pterin and its anionic and cationic forms
Pteridines, 2014 Quantum theory of atoms in molecules (QT-AIM) allows detailed insight into the electronic structure of molecules by analysis of the gradient vector field of the electronic density distribution function.
Reibnegger Gilbert
doaj +1 more source