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Correlation between substituent constants and hyperpolarizabilities for di-substituted trans-azobenzenes.
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- Journal of Molecular Modeling, 2013, v. 19, n. 2, p. 529, doi. 10.1007/s00894-012-1577-y
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- Article
Computational investigation on microsolvation of the osmolyte glycine betaine [GB (HO)].
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- Journal of Molecular Modeling, 2012, v. 18, n. 12, p. 5017, doi. 10.1007/s00894-012-1501-5
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- Article
Cooperativity effects in linear formaldehyde oligomers using density functional theory calculations.
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- Journal of Molecular Modeling, 2012, v. 18, n. 8, p. 3723, doi. 10.1007/s00894-012-1380-9
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- Article
Many-body energies during proton transfer in an aqueous system.
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- Journal of Molecular Modeling, 2010, v. 16, n. 10, p. 1559, doi. 10.1007/s00894-010-0675-y
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- Article
Impact and Shear Behavior of PLA/12%Cu Reinforced Composite Filament Printed at Different FDM Conditions.
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- Arabian Journal for Science & Engineering (Springer Science & Business Media B.V. ), 2021, v. 46, n. 12, p. 12709, doi. 10.1007/s13369-021-05980-2
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- Article
A chemodosimeter for selective fluorogenic and chromogenic detection of phenylenediamine isomers.
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- Journal of the Iranian Chemical Society, 2022, v. 19, n. 7, p. 2719, doi. 10.1007/s13738-021-02489-1
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- Article
Stability calculations for Eu@C<sub>74</sub> isomers.
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- International Journal of Quantum Chemistry, 2013, v. 113, n. 5, p. 729, doi. 10.1002/qua.24061
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- Article
Computed stabilities in metallofullerene series: Al@C.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 11, p. 2712, doi. 10.1002/qua.22808
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Computations on three isomers of La@C<sub>74</sub>.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 14, p. 2636, doi. 10.1002/qua.21648
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Computed structures and relative stabilities of Be@C<sub>74</sub>.
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- International Journal of Quantum Chemistry, 2007, v. 107, n. 13, p. 2494, doi. 10.1002/qua.21344
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- Article
Hydrogen-bond interactions in THF–H<sub>2</sub>O–HF: A theoretical study.
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- International Journal of Quantum Chemistry, 2007, v. 107, n. 10, p. 2015, doi. 10.1002/qua.21353
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- Article
Calculated relative yields for ScS@C and YS@C.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 130, n. 2/3, p. 549, doi. 10.1007/s00214-011-1051-4
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- Article
Verification of DFT-predicted hydrogen storage capacity of VC<sub>3</sub>H<sub>3</sub> complex using molecular dynamics simulations.
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- Journal of Computational Chemistry, 2012, v. 33, n. 2, p. 170, doi. 10.1002/jcc.21955
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- Article
Understanding the Mechanism of S<sub>N</sub>2′ vs. S<sub>N</sub>2 in Cascade Reaction of β‐Naphthol and Nitrostyrene Derived MBH Acetates.
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- ChemistrySelect, 2020, v. 5, n. 10, p. 3080, doi. 10.1002/slct.201904618
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- Article
Effects of Microsolvation on the Electronic Properties of Sarcosine: A Computational Study.
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- ChemistrySelect, 2017, v. 2, n. 28, p. 8950, doi. 10.1002/slct.201701430
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- Article
Theoretical study of 3d-metal mononitrides using DFT method.
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- International Journal of Quantum Chemistry, 2007, v. 107, n. 1, p. 212, doi. 10.1002/qua.21060
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- Article
Excited electronic states and relative stabilities of C80 isomers.
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- International Journal of Quantum Chemistry, 2006, v. 106, n. 10, p. 2222, doi. 10.1002/qua.20912
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Computed structure and energetics of La@C<sub>60</sub>.
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- International Journal of Quantum Chemistry, 2005, v. 104, n. 2, p. 272, doi. 10.1002/qua.20514
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- Article
Theoretical studies of growth mechanism of small fullerene cage C<sub>24</sub> (D<sub>6d</sub>)<sup>+</sup>.
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- International Journal of Quantum Chemistry, 2005, v. 103, n. 4, p. 355, doi. 10.1002/qua.20476
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- Article
Many-body interactions of carbon monoxide cyclic oligomers: A computational study.
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- International Journal of Quantum Chemistry, 2005, v. 103, n. 3, p. 314, doi. 10.1002/qua.20474
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Density functional study of hydrogen‐bonded acetonitrile–water complex.
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- International Journal of Quantum Chemistry, 2005, v. 102, n. 1, p. 106, doi. 10.1002/qua.20357
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Density functional theory study of contribution of many‐body energies to binding energy for alanine‐(water)4 complex.
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- International Journal of Quantum Chemistry, 2005, v. 102, n. 2, p. 174, doi. 10.1002/qua.20358
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- Article
Hydrogen bonding interaction in sarcosine–water complex using ab initio and DFT method.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 1, p. 97, doi. 10.1002/qua.20196
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Density functional theory study of formaldehyde oligomers.
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- International Journal of Quantum Chemistry, 2005, v. 101, n. 1, p. 67, doi. 10.1002/qua.20190
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Computations of the catalytic effects in the stone–wales fullerene isomerizations: N and CN agents.
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- International Journal of Quantum Chemistry, 2004, v. 99, n. 5, p. 634, doi. 10.1002/qua.20030
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- Article
C<sub>28</sub> (D<sub>2</sub>): Fullerene growth mechanism.
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- International Journal of Quantum Chemistry, 2001, v. 84, n. 6, p. 642, doi. 10.1002/qua.1419
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Nonlinear optical study of the five IPR isomers of C<sub>78</sub> generated by capping C<sub>72</sub> through C<sub>6</sub>.
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- International Journal of Quantum Chemistry, 2000, v. 77, n. 2, p. 574, doi. 10.1002/(SICI)1097-461X(2000)77:2<574::AID-QUA9>3.0.CO;2-9
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Conversion of edge-to-loop and loop-to-edge technique used to study [π<sup>2</sup>+π<sup>2</sup>] and [π<sup>2</sup>+π<sup>4</sup>] chemical reactions.
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- International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 821, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<821::AID-QUA47>3.0.CO;2-Q
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Structural effects on the low cubic hyperpolarizability of C<sub>60</sub>: A scaling of conjugation in three-dimensional curvature of π-conjugation systems.
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- International Journal of Quantum Chemistry, 1999, v. 75, n. 4/5, p. 457, doi. 10.1002/(SICI)1097-461X(1999)75:4/5<457::AID-QUA12>3.0.CO;2-X
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- Article
Heterogeneous reactions over fractal surfaces: A multifractal scaling analysis.
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- International Journal of Quantum Chemistry, 1997, v. 64, n. 3, p. 337, doi. 10.1002/(SICI)1097-461X(1997)64:3<337::AID-QUA6>3.0.CO;2-X
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Computational studies of less common fullerene-related species.
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- International Journal of Quantum Chemistry, 1996, v. 60, n. 7, p. 1567, doi. 10.1002/(SICI)1097-461X(1996)60:7<1567::AID-QUA38>3.0.CO;2-Y
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- Article
C
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- International Journal of Quantum Chemistry, 1996, v. 63, n. 2, p. 529, doi. 10.1002/(SICI)1097-461X(1997)63:2<529::AID-QUA22>3.0.CO;2-1
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- Article
Autopoisoning reactions over rough surface: A multifractal scaling analysis.
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- International Journal of Chemical Kinetics, 2005, v. 37, n. 3, p. 175, doi. 10.1002/kin.20062
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Dynamic scaling for Eley-Rideal reactions over rough surface.
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- International Journal of Chemical Kinetics, 2004, v. 36, n. 5, p. 286, doi. 10.1002/kin.20001
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- Article
Simulation of diffusion-limited aggregation and reactions over its surfaces.
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- International Journal of Quantum Chemistry, 1994, v. 52, n. 2, p. 339, doi. 10.1002/qua.560520209
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Chemical signed graph theory.
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- International Journal of Quantum Chemistry, 1994, v. 49, n. 5, p. 639, doi. 10.1002/qua.560490509
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- Article
Net signs of molecular graphs: Dependence of molecular structure.
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- International Journal of Quantum Chemistry, 1994, v. 49, n. 2, p. 87, doi. 10.1002/qua.560490204
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Semiempirical calculations of molecular polarizabilities and hyperpolarizabilities of polycyclic aromatic compounds.
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- International Journal of Quantum Chemistry, 1992, v. 44, n. 5, p. 773, doi. 10.1002/qua.560440508
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- Article
Eigenvector and eigenvalues of some special graphs. IV. Multilevel circulants.
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- International Journal of Quantum Chemistry, 1992, v. 41, n. 1, p. 105, doi. 10.1002/qua.560410111
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Topological analysis of eigenvalues of particle in one- and two-dimensional simple quantal systems: Net sign approach.
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- International Journal of Quantum Chemistry, 1991, v. 39, n. 1, p. 59, doi. 10.1002/qua.560390108
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Comparison between intervalence charge transfer and molecular tautomerism.
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- International Journal of Quantum Chemistry, 1980, v. 18, n. 1, p. 307, doi. 10.1002/qua.560180143
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- Article