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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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- Article
A Class of Computationally Designed Tri-Coordinate Cyclic Silylenes RSi(µ-R)[sub 2]AlR[sub 2].
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- Australian Journal of Chemistry, 2014, v. 67, n. 5, p. 740, doi. 10.1071/CH13489
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- Article
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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- Article
A Barrier-Free Nonatomic Radical–Molecule Reaction: CCN+CH4.
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- ChemPhysChem, 2005, v. 6, n. 3, p. 431, doi. 10.1002/cphc.200400456
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- Article
A potential energy surface survey of OB<sub>6</sub>: global minima and isomerization stability.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 3/4, p. 161, doi. 10.1007/s00214-009-0593-1
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- Article
The Si-doped planar tetracoordinate carbon (ptC) unit CAl<sub>3</sub>Si<sup>−</sup> could be used as a building block or inorganic ligand during cluster-assembly.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 4, p. 335, doi. 10.1007/s00214-007-0389-0
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- Article
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
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. 117, n. 4, p. 501, doi. 10.1007/s00214-006-0178-1
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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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- Article
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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- Article
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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- Article
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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- Article
Study on the recovery of bladder function in patients with cervical cancer after operation by portable ultrasound combined.
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- International Journal of Artificial Organs, 2024, v. 47, n. 9, p. 659, doi. 10.1177/03913988241262593
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- Article
CSi<sub>2</sub>Ga<sub>2</sub>: a neutral planar tetracoordinate carbon (ptC) building block.
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- Journal of Molecular Modeling, 2009, v. 15, n. 1, p. 97, doi. 10.1007/s00894-008-0362-4
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- Article
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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- Article
Stability of N<STACK><sub>4</sub><sup>2-</sup></STACK>-based sandwich-like energetic complexes [N<sub>4</sub>TiN<sub>4</sub>]<sup>2-</sup>: Effect of spins and counterions.
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- Journal of Computational Chemistry, 2009, v. 30, n. 8, p. 1279, doi. 10.1002/jcc.21153
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- Article
Structures and stability of lithium monosilicide clusters SiLi<sub>n</sub> (n = 4–16): What is the maximum number, magic number, and core number for lithium coordination to silicon?
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- Journal of Computational Chemistry, 2008, v. 29, n. 11, p. 1850, doi. 10.1002/jcc.20959
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- Article
Theoretical study on the methyl radical with chlorinated methyl radicals CH<sub>3-n</sub>Cl<sub>n</sub> (n = 1, 2, 3) and CCl<sub>2</sub>.
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- Journal of Computational Chemistry, 2007, v. 28, n. 5, p. 865, doi. 10.1002/jcc.20613
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- Article
Theoretical mechanistic study on the radical–molecule reactions of cyanomethylidyne with PH<sub>3</sub>, H<sub>2</sub>S, and HCl.
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- Journal of Computational Chemistry, 2006, v. 27, n. 14, p. 1756, doi. 10.1002/jcc.20487
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- Article
Reaction mechanism of the CCN radical with nitric oxide.
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- Journal of Computational Chemistry, 2006, v. 27, n. 7, p. 883, doi. 10.1002/jcc.20396
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- Article
Theoretical study on the [Si, C, N, O] potential energy surface.
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- Journal of Computational Chemistry, 2006, v. 27, n. 6, p. 749, doi. 10.1002/jcc.20376
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- Article
Ylidic radical–molecule reactions.
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- Journal of Computational Chemistry, 2006, v. 27, n. 5, p. 545, doi. 10.1002/jcc.20362
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- Article
Monosilicon-substituted cyanoacetylene: A computational study.
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- Journal of Computational Chemistry, 2006, v. 27, n. 5, p. 578, doi. 10.1002/jcc.20365
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- Article
Radical reaction C<sub>3</sub>H+NO: A mechanistic study.
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- Journal of Computational Chemistry, 2006, v. 27, n. 5, p. 641, doi. 10.1002/jcc.20367
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- Article
Theoretical study on structures and stabilities of [H,Ge,C,N].
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- Journal of Computational Chemistry, 2006, v. 27, n. 4, p. 505, doi. 10.1002/jcc.20364
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- Article
Gaseous reaction mechanism of C<sub>2</sub>F radical with water.
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- Journal of Computational Chemistry, 2006, v. 27, n. 3, p. 363, doi. 10.1002/jcc.20352
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- Article
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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- Article
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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- Article
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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- Article
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
Transcriptome Profile Reveals that Pu-Erh Tea Represses the Expression of Vitellogenin Family to Reduce Fat Accumulation in Caenorhabditis elegans.
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- Molecules, 2016, v. 21, n. 10, p. 1379, doi. 10.3390/molecules21101379
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- Article
Silanes/Oxygen/(Water): Green High-Energy-Density Materials.
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- European Journal of Inorganic Chemistry, 2005, v. 2005, n. 15, p. 3131
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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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- Article
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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- Article
Theoretical study of the Si<sub>2</sub>NO potential energy surface.
- Published in:
- 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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- Article
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).
- Published in:
- 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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- Article