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Structural and Dynamic Basis of Human Cytochrome P450 7B1: A Survey of Substrate Selectivity and Major Active Site Access Channels.
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- Chemistry - A European Journal, 2013, v. 19, n. 2, p. 549, doi. 10.1002/chem.201202627
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- Article
Exceptionally Large Second-Order Nonlinear Optical Response in Donor-Graphene Nanoribbon-Acceptor Systems.
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- Chemistry - A European Journal, 2011, v. 17, n. 8, p. 2414, doi. 10.1002/chem.201001727
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- Article
The effects of external electric field: creating non-zero first hyperpolarizability for centrosymmetric benzene and strongly enhancing first hyperpolarizability for non-centrosymmetric edge-modified graphene ribbon HN-(3,3)ZGNR-NO.
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- Journal of Molecular Modeling, 2013, v. 19, n. 9, p. 3983, doi. 10.1007/s00894-013-1934-5
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Influence of C-terminal tail deletion on structure and stability of hyperthermophile Sulfolobus tokodaii RNase HI.
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- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2647, doi. 10.1007/s00894-013-1816-x
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Direct ab initio study on the rate constants of radical C(AΠ) + CH reaction.
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- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1009, doi. 10.1007/s00894-012-1616-8
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Theoretical mechanistic study of the reaction of the methylidyne radical with methylacetylene.
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- Journal of Molecular Modeling, 2011, v. 17, n. 12, p. 3173, doi. 10.1007/s00894-011-0979-6
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The sol fraction and conversions in A<sub> a</sub>B<sub> b</sub> type polymerisation.
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- Macromolecular Theory & Simulations, 1995, v. 4, n. 6, p. 1055, doi. 10.1002/mats.1995.040040604
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Intrinsic symmetry of the A<sub> A</sub>B<sub> b</sub>-type distribution.
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- Macromolecular Theory & Simulations, 1994, v. 3, n. 3, p. 601, doi. 10.1002/mats.1994.040030307
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On the sol fraction of A<sub> a</sub><sub>1</sub> B<sub> b</sub><sub>1</sub>−A<sub> a</sub><sub>2</sub> B<sub> b</sub><sub>2</sub> copolymerisations.
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- Macromolecular Theory & Simulations, 1993, v. 2, n. 3, p. 371, doi. 10.1002/mats.1993.040020307
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The kth radius of gyration for a polycondensation reaction with identical structural units A<sub> a</sub>B<sub> b</sub>.
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- Macromolecular Theory & Simulations, 1992, v. 1, n. 2, p. 91, doi. 10.1002/mats.1992.040010204
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- Article
Manipulating charge-transfer character and tuning emission color with electron-withdrawing main-group moieties in iridium-based electrophosphors: a theoretical investigation.
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- Journal of Physical Organic Chemistry, 2012, v. 25, n. 12, p. 1351, doi. 10.1002/poc.3046
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Structural, electronic, and optical properties of doubly ortho-linked quinoxaline/diphenylfluorene hybrids.
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- Journal of Physical Organic Chemistry, 2011, v. 24, n. 8, p. 646, doi. 10.1002/poc.1804
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Theoretical study of one- and two-photon absorption properties of expanded donor–acceptor calix[4]arenes.
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- Journal of Physical Organic Chemistry, 2010, v. 23, n. 2, p. 126, doi. 10.1002/poc.1593
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Spectroelectrochemical studies of [Mo(dtc)<sub>4</sub>][Eu(dtc)<sub>4</sub>] and [Mo(dtc)<sub>4</sub>][Er(dtc)<sub>4</sub>].
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- Chinese Journal of Chemistry, 1997, v. 15, n. 4, p. 318, doi. 10.1002/cjoc.19970150406
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A CASSCF/CASPT2 study on the low-lying electronic states of the CH<sub>3</sub>SS and its cation.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 6, p. 1537, doi. 10.1002/qua.23102
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Direct ab initio dynamics study of the reaction of C<sub>2</sub>(A<sup>3</sup>Π<sub> u</sub>) with CH<sub>4</sub>.
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- International Journal of Quantum Chemistry, 2012, v. 112, n. 4, p. 1078, doi. 10.1002/qua.23076
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- Article
The lithium-orientation effect on the hyperpolarizability in the short zigzag-edged monolithiated aza-Möbius graphene ribbon [2,7] isomers.
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- International Journal of Quantum Chemistry, 2011, v. 111, n. 10, p. 2406, doi. 10.1002/qua.22525
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Novel metal-[metal oxide]-nonmetal sandwich-like superalkali compounds Li<sub>3</sub>OMC<sub>5</sub>H<sub>5</sub> (M = Be, Mg, and Ca): How to increase the aromaticity of Li<STACK><sub>3</sub><sup>+</sup></STACK> ring?
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- International Journal of Quantum Chemistry, 2010, v. 110, n. 10, p. 1953, doi. 10.1002/qua.22349
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Structural, electronic, and optical properties of phenol-pyridyl boron complexes for light-emitting diodes.
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- International Journal of Quantum Chemistry, 2009, v. 109, n. 7, p. 1419, doi. 10.1002/qua.21993
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A barrier-free atomic radical-molecule reaction: N (<sup>2</sup>D) NO<sub>2</sub> (<sup>2</sup>A<sub>1</sub>) mechanistic study.
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- International Journal of Quantum Chemistry, 2008, v. 108, n. 8, p. 1309, doi. 10.1002/qua.21621
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Theoretical study on Al<sub>n</sub>O<sub>2</sub> (n = 1–10) clusters and O<sub>2</sub> adsorption on the Al(111) surface.
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- International Journal of Quantum Chemistry, 2007, v. 107, n. 9, p. 1915, doi. 10.1002/qua.21328
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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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Extraordinary superatom containing double shell nucleus: Li(HF)<sub>3</sub>Li connected mainly by intermolecular interactions.
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- International Journal of Quantum Chemistry, 2007, v. 107, n. 5, p. 1215, doi. 10.1002/qua.21246
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Structural Characteristics and Large Non-Linear Optical Responses of New Alkaline Earth-Based Alkalides.
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- Australian Journal of Chemistry, 2012, v. 65, n. 2, p. 138, doi. 10.1071/CH11334
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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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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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Theoretical study on photophysical properties of 2,1,3-benzothiadiazole-based star-shaped molecules.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 833, doi. 10.1007/s00214-011-0942-8
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Low-lying electronic states of HNCS and its ions: a CASSCF/CASPT2 study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 2, p. 215, doi. 10.1007/s00214-010-0833-4
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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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Alkali metal atom-aromatic ring: A novel interaction mode realizes large first hyperpolarizabilities of M@AR (M = Li, Na, and K, AR = pyrrole, indole, thiophene, and benzene).
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- Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 2005, doi. 10.1002/jcc.21789
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Evolution of lone pair of excess electrons inside molecular cages with the deformation of the cage in e.
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- Journal of Computational Chemistry, 2011, v. 32, n. 9, p. 2012, doi. 10.1002/jcc.21792
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Excess electron is trapped in a large single molecular cage C<sub>60</sub>F<sub>60</sub>.
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- Journal of Computational Chemistry, 2010, v. 31, n. 1, p. 195, doi. 10.1002/jcc.21310
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Ab initio studies on isomers of macropolyhedral borane ions [B<sub>20</sub>H<sub>18</sub>]<sup>n</sup> (n = 0, –2, –4).
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- Journal of Computational Chemistry, 2006, v. 27, n. 15, p. 1817, doi. 10.1002/jcc.20511
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Theoretical study for the reaction of CH<sub>3</sub>OCl with Cl atom.
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- Journal of Computational Chemistry, 2005, v. 26, n. 6, p. 642, doi. 10.1002/jcc.20202
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Theoretical study and rate constant calculation for the reactions of SH (SD) with Cl<sub>2</sub>, Br<sub>2</sub>, and BrCl.
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- Journal of Computational Chemistry, 2005, v. 26, n. 2, p. 184, doi. 10.1002/jcc.20159
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Theoretical study on reaction mechanism of the fluoromethylene radical with nitrogen dioxide.
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- Journal of Computational Chemistry, 2004, v. 25, n. 15, p. 1888, doi. 10.1002/jcc.20121
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- Article
Theoretical study on the mechanism of the <sup>1</sup>CHCl + NO<sub>2</sub> reactions.
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- Journal of Computational Chemistry, 2004, v. 25, n. 9, p. 1184, doi. 10.1002/jcc.20043
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- Article
DFT and Ab initio direct dynamics studies on the hydrogen abstraction reactions of chlorine atoms with CH<sub>4− n</sub>F<sub> n</sub> ( n = 1-3).
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- Journal of Computational Chemistry, 2002, v. 23, n. 15, p. 1456, doi. 10.1002/jcc.10165
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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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Long-range π-type hydrogen bond in dimers CH<sub>2</sub>&bond;HF, CH<sub>2</sub>O&bond;H<sub>2</sub>O, and CH<sub>2</sub>O&bond;NH<sub>3</sub>.
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- International Journal of Quantum Chemistry, 2005, v. 103, n. 2, p. 157, doi. 10.1002/qua.20481
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Theoretical study of silicon-sulfur clusters (SiS<sub>2</sub>)<sub> n</sub><sup>−</sup> ( n=1-6).
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- International Journal of Quantum Chemistry, 2001, v. 81, n. 4, p. 280, doi. 10.1002/1097-461X(2001)81:4<280::AID-QUA5>3.0.CO;2-E
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Direct dynamic study on the hydrogen abstraction reaction of H<sub>2</sub>CO with NCO.
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- International Journal of Chemical Kinetics, 2009, v. 41, n. 6, p. 394, doi. 10.1002/kin.20417
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Dual-level direct dynamics study on the reactions of SH (SD) with F<sub>2</sub>.
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- International Journal of Chemical Kinetics, 2005, v. 37, n. 11, p. 710, doi. 10.1002/kin.20124
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- Article
THE EFFECT OF VISCOSITY ON THE PHASE SEPARATION DYNAMICS OF BINARY IMMISCIBLE MIXTURE COUPLED WITH REVERSIBLE REACTION.
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- International Journal of Modern Physics C: Computational Physics & Physical Computation, 2010, v. 21, n. 12, p. 1479, doi. 10.1142/S012918311001597X
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On the irreducible tensor operators and the unitarily invariant decomposition of hermitian operators.
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- International Journal of Quantum Chemistry, 1986, v. 29, n. 2, p. 273, doi. 10.1002/qua.560290217
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The projection operators of SU(2) and the Sanibel coefficients.
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- International Journal of Quantum Chemistry, 1985, v. 28, p. 79, doi. 10.1002/qua.560280810
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On the unitarily invariant decomposition of Hermitian operators.
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- International Journal of Quantum Chemistry, 1984, v. 25, n. 6, p. 1045, doi. 10.1002/qua.560250609
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- Article