Found: 119
Select item for more details and to access through your institution.
Structural Characteristics and Large Non-Linear Optical Responses of New Alkaline Earth-Based Alkalides.
- Published in:
- Australian Journal of Chemistry, 2012, v. 65, n. 2, p. 138, doi. 10.1071/CH11334
- By:
- Publication type:
- Article
The sol fraction and conversions in A<sub> a</sub>B<sub> b</sub> type polymerisation.
- Published in:
- Macromolecular Theory & Simulations, 1995, v. 4, n. 6, p. 1055, doi. 10.1002/mats.1995.040040604
- By:
- Publication type:
- Article
Intrinsic symmetry of the A<sub> A</sub>B<sub> b</sub>-type distribution.
- Published in:
- Macromolecular Theory & Simulations, 1994, v. 3, n. 3, p. 601, doi. 10.1002/mats.1994.040030307
- By:
- Publication type:
- Article
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.
- Published in:
- Macromolecular Theory & Simulations, 1993, v. 2, n. 3, p. 371, doi. 10.1002/mats.1993.040020307
- By:
- Publication type:
- Article
The kth radius of gyration for a polycondensation reaction with identical structural units A<sub> a</sub>B<sub> b</sub>.
- Published in:
- Macromolecular Theory & Simulations, 1992, v. 1, n. 2, p. 91, doi. 10.1002/mats.1992.040010204
- By:
- Publication type:
- 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.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 9, p. 3983, doi. 10.1007/s00894-013-1934-5
- By:
- Publication type:
- Article
Influence of C-terminal tail deletion on structure and stability of hyperthermophile Sulfolobus tokodaii RNase HI.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 6, p. 2647, doi. 10.1007/s00894-013-1816-x
- By:
- Publication type:
- Article
Direct ab initio study on the rate constants of radical C(AΠ) + CH reaction.
- Published in:
- Journal of Molecular Modeling, 2013, v. 19, n. 3, p. 1009, doi. 10.1007/s00894-012-1616-8
- By:
- Publication type:
- Article
Theoretical mechanistic study of the reaction of the methylidyne radical with methylacetylene.
- Published in:
- Journal of Molecular Modeling, 2011, v. 17, n. 12, p. 3173, doi. 10.1007/s00894-011-0979-6
- By:
- Publication type:
- Article
Theoretical Investigation of the Interaction between Carbon Monoxide and Carbon Nanotubes with Single-Vacancy Defects.
- Published in:
- ChemPhysChem, 2010, v. 11, n. 16, p. 3505, doi. 10.1002/cphc.201000325
- By:
- Publication type:
- Article
Theoretical Investigation on the Origin of Yellow-Green Firefly Bioluminescence by Time-Dependent Density Functional Theory.
- Published in:
- ChemPhysChem, 2010, v. 11, n. 10, p. 2199, doi. 10.1002/cphc.200900821
- By:
- Publication type:
- Article
C<sub>68</sub> Fullerene Isomers, Anions, and their Metallofullerenes: Charge-Stabilizing Different Isomers.
- Published in:
- ChemPhysChem, 2008, v. 9, n. 3, p. 454, doi. 10.1002/cphc.200700616
- By:
- Publication type:
- Article
Structures and Electronic Properties of C<sub>56</sub>Cl<sub>8</sub> and C<sub>56</sub>Cl<sub>10</sub> Fullerene Compounds.
- Published in:
- ChemPhysChem, 2007, v. 8, n. 16, p. 2386, doi. 10.1002/cphc.200700405
- By:
- Publication type:
- Article
Structures, Stabilities, and Electronic and Optical Properties of C<sub>58</sub> Fullerene Isomers, Ions, and Metallofullerenes.
- Published in:
- ChemPhysChem, 2007, v. 8, n. 7, p. 1029, doi. 10.1002/cphc.200600785
- By:
- Publication type:
- Article
Design of the Sandwich-like Compounds Based on the All-Metal Aromatic Unit Al.
- Published in:
- ChemPhysChem, 2006, v. 7, n. 12, p. 2478, doi. 10.1002/cphc.200600564
- By:
- Publication type:
- Article
Theoretical Dynamic Studies on the Reaction of CH3C(O)CH3−nFn with the Hydroxyl Radical and the Chlorine AtomAb Initio and Density Functional Theory Dual-Level Direct Dynamic Studies. n=1, 3.
- Published in:
- ChemPhysChem, 2006, v. 7, n. 8, p. 1741, doi. 10.1002/cphc.200600143
- By:
- Publication type:
- Article
Novel Superalkali Superhalogen Compounds (Li3)+(SH)− (SH=LiF2, BeF3, and BF4) with Aromaticity: New Electrides and Alkalides.
- Published in:
- ChemPhysChem, 2006, v. 7, n. 5, p. 1136, doi. 10.1002/cphc.200600014
- By:
- Publication type:
- Article
Cyanomethylidyne: A Reactive Carbyne Radical.
- Published in:
- ChemPhysChem, 2006, v. 7, n. 3, p. 710, doi. 10.1002/cphc.200500548
- By:
- Publication type:
- Article
The Trigonal Bipyramidal MN3M Species: A New Kind of Aromatic Complex Containing a Multiple-Fold Aromatic N3 SubunitM=Be, B, Mg, Al, Ca.
- Published in:
- ChemPhysChem, 2005, v. 6, n. 12, p. 2562, doi. 10.1002/cphc.200500292
- By:
- Publication type:
- Article
A Barrier-Free Nonatomic Radical–Molecule Reaction: CCN+CH4.
- Published in:
- ChemPhysChem, 2005, v. 6, n. 3, p. 431, doi. 10.1002/cphc.200400456
- By:
- Publication type:
- Article
Theoretical Study of the Reactions of CF3OCHF2 with the Hydroxyl Radical and the Chlorine Atom.
- Published in:
- ChemPhysChem, 2004, v. 5, n. 9, p. 1336, doi. 10.1002/cphc.200400010
- By:
- Publication type:
- Article
Calculations of the Rate Constants for the Hydrogen Abstraction Reactions C<sub>2</sub>H<sub>3</sub>+CH<sub>4</sub>→C<sub>2</sub>H<sub>4</sub>+CH<sub>3</sub> and C<sub>2</sub>H<sub>3</sub>+C<sub>2</sub>H<sub>6</sub>→C<sub>2</sub>H<sub>4</sub>+C<sub>2</sub>H<sub>5</sub>
- Published in:
- ChemPhysChem, 2002, v. 3, n. 7, p. 625, doi. 10.1002/1439-7641(20020715)3:7<625::AID-CPHC625>3.0.CO;2-A
- By:
- Publication type:
- Article
Theoretical study on photophysical properties of 2,1,3-benzothiadiazole-based star-shaped molecules.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 129, n. 6, p. 833, doi. 10.1007/s00214-011-0942-8
- By:
- Publication type:
- Article
Low-lying electronic states of HNCS and its ions: a CASSCF/CASPT2 study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2011, v. 128, n. 2, p. 215, doi. 10.1007/s00214-010-0833-4
- By:
- Publication type:
- Article
Perfluorinated exohedral potassium-metallofullerene K···CF ( n = 20 or 60): partial interior and surface excess electron state.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 127, n. 5/6, p. 641, doi. 10.1007/s00214-010-0763-1
- By:
- Publication type:
- Article
CASPT2 and CASSCF studies on the low-lying electronic states of the HCCO radical and its anion.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2010, v. 125, n. 1/2, p. 65, doi. 10.1007/s00214-009-0663-4
- By:
- Publication type:
- Article
Theoretical study on the ion–molecule reaction of HCN<sup>+</sup> with NH<sub>3</sub>.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 5/6, p. 409, doi. 10.1007/s00214-009-0631-z
- By:
- Publication type:
- Article
Radical reaction HCNO + <sup>3</sup>NH: a mechanistic study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 1/2, p. 123, doi. 10.1007/s00214-009-0591-3
- By:
- Publication type:
- Article
A CASSCF/CASPT2 study on the low-lying excited states of HSiCN, HSiNC and their ions.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 124, n. 1/2, p. 85, doi. 10.1007/s00214-009-0585-1
- By:
- Publication type:
- Article
Theoretical study on the mechanism of C<sub>2</sub>Cl<sub>3</sub> + NO<sub>2</sub> reaction.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2009, v. 123, n. 5/6, p. 431, doi. 10.1007/s00214-009-0549-5
- By:
- Publication type:
- 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.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2008, v. 119, n. 4, p. 335, doi. 10.1007/s00214-007-0389-0
- By:
- Publication type:
- Article
Theoretical study on the potential energy surface of NC<sub>3</sub>P isomers.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 4, p. 739, doi. 10.1007/s00214-007-0366-7
- By:
- Publication type:
- Article
A CASPT2//CASSCF study of the quartet excited state $$\tilde{a}^{4}A^{\prime\prime}$$ of the HCNN radical.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 5/6, p. 915, doi. 10.1007/s00214-007-0372-9
- By:
- Publication type:
- Article
A barrier-free molecular radical-molecule reaction: $${^{3}C_{2} (a^{3}\Pi) {+} O_{2} (X^{3} \Sigma)}$$.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 295, doi. 10.1007/s00214-007-0249-y
- By:
- Publication type:
- Article
Theoretical study on structures and stability of triplet SiC<sub>3</sub>O isomers.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 383, doi. 10.1007/s00214-007-0281-y
- By:
- Publication type:
- Article
Theoretical study on the mechanism of OH + HCNO reaction.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 118, n. 2, p. 337, doi. 10.1007/s00214-007-0262-1
- By:
- Publication type:
- Article
Theoretical study on the potential energy surface of NC<sub>3</sub>P isomers.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 4, p. 501, doi. 10.1007/s00214-006-0178-1
- By:
- Publication type:
- Article
Radical–molecule reaction CH<sub>2</sub>Cl + NO<sub>2</sub>: a mechanistic study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 4, p. 579, doi. 10.1007/s00214-006-0244-8
- By:
- Publication type:
- Article
Atomic radical—molecule reactions F + CH<sub>3</sub>C≡CH: mechanistic study.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2007, v. 117, n. 3, p. 417, doi. 10.1007/s00214-006-0169-2
- By:
- Publication type:
- Article
Structure and Stability of Isomers of the Promising Interstellar Molecule PC<sub>3</sub>O.
- Published in:
- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2006, v. 115, n. 5, p. 410, doi. 10.1007/s00214-006-0122-4
- By:
- Publication type:
- Article
Manipulating charge-transfer character and tuning emission color with electron-withdrawing main-group moieties in iridium-based electrophosphors: a theoretical investigation.
- Published in:
- Journal of Physical Organic Chemistry, 2012, v. 25, n. 12, p. 1351, doi. 10.1002/poc.3046
- By:
- Publication type:
- Article
Structural, electronic, and optical properties of doubly ortho-linked quinoxaline/diphenylfluorene hybrids.
- Published in:
- Journal of Physical Organic Chemistry, 2011, v. 24, n. 8, p. 646, doi. 10.1002/poc.1804
- By:
- Publication type:
- Article
Theoretical study of one- and two-photon absorption properties of expanded donor–acceptor calix[4]arenes.
- Published in:
- Journal of Physical Organic Chemistry, 2010, v. 23, n. 2, p. 126, doi. 10.1002/poc.1593
- By:
- Publication type:
- Article
Theoretical studies on the electronic and optical properties of arene- versus fluoroarene-thiophene co-oligomer.
- Published in:
- Journal of Physical Organic Chemistry, 2009, v. 22, n. 7, p. 680, doi. 10.1002/poc.1499
- By:
- Publication type:
- Article
THE EFFECT OF VISCOSITY ON THE PHASE SEPARATION DYNAMICS OF BINARY IMMISCIBLE MIXTURE COUPLED WITH REVERSIBLE REACTION.
- Published in:
- International Journal of Modern Physics C: Computational Physics & Physical Computation, 2010, v. 21, n. 12, p. 1479, doi. 10.1142/S012918311001597X
- By:
- Publication type:
- Article
Lie groups and unitary transformations in ligand field theory.
- Published in:
- International Journal of Quantum Chemistry, 1983, v. 23, n. 1, p. 169, doi. 10.1002/qua.560230117
- By:
- Publication type:
- Article
Symmetry analysis of sigmatropic rearrangements.
- Published in:
- International Journal of Quantum Chemistry, 1982, v. 22, n. 6, p. 1209, doi. 10.1002/qua.560220606
- By:
- Publication type:
- Article
Symmetry analysis of cycloadditions and electrocyclic reactions.
- Published in:
- International Journal of Quantum Chemistry, 1982, v. 22, n. 4, p. 665, doi. 10.1002/qua.560220402
- By:
- Publication type:
- Article
Lie algebra and molecular shell model. II.
- Published in:
- International Journal of Quantum Chemistry, 1981, v. 20, p. 305, doi. 10.1002/qua.560200833
- By:
- Publication type:
- Article
V-Coupling coefficients from SO(3) to the octahedral group.
- Published in:
- International Journal of Quantum Chemistry, 1980, v. 18, n. 2, p. 557, doi. 10.1002/qua.560180228
- By:
- Publication type:
- Article