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Unusually Short Be−Be Distances with and without a Bond in Be<sub>2</sub>F<sub>2</sub> and in the Molecular Discuses Be<sub>2</sub>B<sub>8</sub> and Be<sub>2</sub>B<sub>7</sub><sup>−</sup>.
- Published in:
- Angewandte Chemie, 2016, v. 128, n. 27, p. 7972, doi. 10.1002/ange.201601890
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Unusually Short Be−Be Distances with and without a Bond in Be<sub>2</sub>F<sub>2</sub> and in the Molecular Discusses Be<sub>2</sub>B<sub>8</sub> and Be<sub>2</sub>B<sub>7</sub><sup>−</sup>.
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- Angewandte Chemie International Edition, 2016, v. 55, n. 27, p. 7841, doi. 10.1002/anie.201601890
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- Article
Theoretical insights into the effects of the diameter and helicity on the adsorption of formic acid on silicon carbide nanotube.
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- Journal of Nanoparticle Research, 2012, v. 14, n. 1, p. 1, doi. 10.1007/s11051-011-0675-6
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- Article
Theoretical investigation on the healing mechanism of divacancy defect in CNT growth by CH and CH.
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- Journal of Molecular Modeling, 2014, v. 20, n. 3, p. 1, doi. 10.1007/s00894-014-2125-8
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- Article
Role of Hydrocarbon Radicals CH<sub> x</sub> ( x=1, 2, 3) in Graphene Growth: A Theoretical Perspective.
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- ChemPhysChem, 2012, v. 13, n. 3, p. 774, doi. 10.1002/cphc.201100864
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Theoretical Investigation of the Interaction between Carbon Monoxide and Carbon Nanotubes with Single-Vacancy Defects.
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- ChemPhysChem, 2010, v. 11, n. 16, p. 3505, doi. 10.1002/cphc.201000325
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- Article
Design of the Sandwich-like Compounds Based on the All-Metal Aromatic Unit Al.
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- ChemPhysChem, 2006, v. 7, n. 12, p. 2478, doi. 10.1002/cphc.200600564
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- Article
Cyanomethylidyne: A Reactive Carbyne Radical.
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- ChemPhysChem, 2006, v. 7, n. 3, p. 710, doi. 10.1002/cphc.200500548
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Theoretical study on the potential energy surface of NC<sub>3</sub>P isomers.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 4, p. 739, doi. 10.1007/s00214-007-0366-7
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- Article
Achieving Accuracy and Economy for Calculating Vertical Detachment Energies of Molecular Anions: A Model Chemistry Composite Methods.
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- ChemPhysChem, 2024, v. 25, n. 5, p. 1, doi. 10.1002/cphc.202300642
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- Article
Structurally uneasy but kinetically stable nitrogens in 1,3‐disubstituted cyclotetrazenes: Viable high‐energy‐density materials.
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- International Journal of Quantum Chemistry, 2019, v. 119, n. 18, p. N.PAG, doi. 10.1002/qua.25976
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- Article
New structural motif of 18 valence electron molecules with a planar tetracoordinate heavier group 14 center: Unique stabilization effect of a π-type skeleton.
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- International Journal of Quantum Chemistry, 2017, v. 117, n. 22, p. n/a, doi. 10.1002/qua.25436
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- Article
Understanding the oxidation of the tricarbon radical C<sub>3</sub>H: A reaction pathway survey.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 23, p. 2506, doi. 10.1002/qua.24490
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- Article
Structures, energetics, and isomerism of [Be,C,O,S]: Stability of triply bonded sulfur.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 19, p. 2213, doi. 10.1002/qua.24433
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Maximum carbonyl-coordination number of scandium Computational study of Sc(CO)<sub> n</sub> ( n = 1-7), Sc(CO)<sub>7</sub><sup>−</sup> and Sc(CO)<sub>6</sub><sup>3−</sup>.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 8, p. 1192, doi. 10.1002/qua.24249
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Inverse sandwich complexes based on low-valent group 13 elements and cyclobutadiene: A theoretical investigation on E-C<sub>4</sub>H<sub>4</sub>-E (E = Al, Ga, In, Tl).
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 7, p. 1018, doi. 10.1002/qua.24114
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Structural and energetic exploration of a boron-rich sulfide cluster B<sub>6</sub>S.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 5, p. 1299, doi. 10.1002/qua.23128
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Sandwich-like Compounds Based on the All-Metal Aromatic Unit Al<sub>4</sub><sup>2−</sup> and the Main-Group Metals M (M=Li, Na, K, Be, Mg, Ca).
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- Chemistry - A European Journal, 2007, v. 13, n. 9, p. 2546, doi. 10.1002/chem.200601223
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- Article
SiCNN-A New Stable Isomer with Si≡C Triple Bonding.
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- Chemistry - A European Journal, 2001, v. 7, n. 7, p. 1539, doi. 10.1002/1521-3765(20010401)7:7<1539::AID-CHEM1539>3.0.CO;2-4
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Direct ab initio dynamics study on the rate constants and kinetic isotope effect for the reactions of H atoms with GeD<sub> n</sub>(CH<sub>3</sub>)<sub>4− n</sub> ( n = 1-4).
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- Journal of Computational Chemistry, 2002, v. 23, n. 14, p. 1366, doi. 10.1002/jcc.10137
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Theoretical study on the mechanism of the <sup>3</sup>CH<sub>2</sub> + NO<sub>2</sub> reaction.
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- Journal of Computational Chemistry, 2002, v. 23, n. 11, p. 1031, doi. 10.1002/jcc.10075
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Theoretical study on the mechanism of the <sup>1</sup>CHCl + NO reaction.
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- Journal of Computational Chemistry, 2002, v. 23, n. 6, p. 625, doi. 10.1002/jcc.10057
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Theoretical study on reaction mechanism of the CF radical with nitrogen dioxide.
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- Journal of Computational Chemistry, 2001, v. 22, n. 16, p. 1907, doi. 10.1002/jcc.1141
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- Article
Silavinylidene Stabilized by an N-Heterocyclic Carbene: A Theoretically Predicted Stable Molecule.
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- Chemistry - A European Journal, 2014, v. 20, n. 30, p. 9216, doi. 10.1002/chem.201403252
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Theoretical study on reaction mechanism of isocyanate radical NCO with ethene.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 801, doi. 10.1002/qua.21877
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Theoretical study of the Si<sub>2</sub>NO potential energy surface.
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- International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1181, doi. 10.1002/qua.21232
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- Article
Mono‐silicon isoelectronic replacement in CAl<sub>4</sub>: van't hoff/le bel carbon or not?
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- Journal of Computational Chemistry, 2020, v. 41, n. 2, p. 119, doi. 10.1002/jcc.26079
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Pentaatomic Planar Tetracoordinate Silicon with 14 Valence Electrons: A Large-Scale Global Search of SiX<sub>n</sub>Y<sub>m</sub><sup>q</sup> (n + m = 4; q = 0, ±1, -2; X, Y = Main Group Elements From H to Br).
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- Journal of Computational Chemistry, 2015, v. 36, n. 6, p. 355, doi. 10.1002/jcc.23792
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A theoretical survey on the structures, energetics, and isomerization pathways of the B.
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- Journal of Computational Chemistry, 2011, v. 32, n. 5, p. 771, doi. 10.1002/jcc.21652
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