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FRONTIER ORBITALS IN CHEMICAL AND BIOLOGICAL ACTIVITY: QUANTITATIVE RELATIONSHIPS AND MECHANISTIC IMPLICATIONS*.
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- Drug Metabolism Reviews, 1999, v. 31, n. 3, p. 755, doi. 10.1081/DMR-100101943
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- Publication type:
- Article
VIS-active TiO<sub>2</sub> films decorated by expanded graphite: impact of the exfoliation time on the photocatalytic behaviour.
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- Environmental Technology, 2024, v. 45, n. 10, p. 2022, doi. 10.1080/09593330.2022.2163708
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- Publication type:
- Article
The interplay of local electron correlations and ultrafast spin dynamics in fcc Ni.
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- Materials Research Letters, 2023, v. 11, n. 8, p. 655, doi. 10.1080/21663831.2023.2210606
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- Publication type:
- Article
In situ transformation boosts the pseudocapacitance of CuNi-MOF via cooperative orientational and electronic governing.
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- Materials Research Letters, 2023, v. 11, n. 6, p. 446, doi. 10.1080/21663831.2023.2181111
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- Publication type:
- Article
Fe<sub>2</sub>C- and Mn<sub>2</sub>(W/Mo)B<sub>4</sub>-based rare-earth-free permanent magnets as a result of the high-throughput and data-mining search.
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- Materials Research Letters, 2023, v. 11, n. 1, p. 76, doi. 10.1080/21663831.2022.2117576
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- Publication type:
- Article
Impact of epitaxial strain on crystal field splitting of α-Cr<sub>2</sub>O<sub>3</sub>(0001) thin films quantified by X-ray photoemission spectroscopy.
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- 2021
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- Publication type:
- Report
Impact of TiO<sub>2</sub>-II phase stabilized in anatase matrix by high-pressure torsion on electrocatalytic hydrogen production.
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- Materials Research Letters, 2019, v. 7, n. 8, p. 334, doi. 10.1080/21663831.2019.1609111
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- Publication type:
- Article
Site preference and alloying effect of tungsten in the μ phase of Co 7 Mo 6.
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- Philosophical Magazine Letters, 2016, v. 96, n. 1, p. 1, doi. 10.1080/09500839.2015.1125539
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- Publication type:
- Article
Structural, elastic, electronic, phonon and thermal properties of Ir 3 Ta and Rh 3 Ta alloys.
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- Philosophical Magazine Letters, 2015, v. 95, n. 7, p. 392, doi. 10.1080/09500839.2015.1076175
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- Publication type:
- Article
Site preference and alloying effect of Re atoms in the edge dislocation cores in Ni 3 Al.
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- Philosophical Magazine Letters, 2015, v. 95, n. 5, p. 253, doi. 10.1080/09500839.2015.1039622
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- Publication type:
- Article
Chemistry in high-frequency strong laser fields: the story of HeS molecule.
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- Molecular Physics, 2013, v. 111, n. 12/13, p. 1814, doi. 10.1080/00268976.2013.798438
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- Publication type:
- Article
Interatomic potentials, electric properties and spectroscopy of the ground and excited states of the Rb<sub>2</sub> molecule: ab initio calculations and effect of a non-resonant field.
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- Molecular Physics, 2013, v. 111, n. 12/13, p. 1781, doi. 10.1080/00268976.2013.793835
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- Publication type:
- Article
Wavepacket interferometry for nuclear densities and flux densities.
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- Molecular Physics, 2013, v. 111, n. 12/13, p. 1691, doi. 10.1080/00268976.2013.780103
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- Article
EDITORIAL.
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- 2013
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- Publication type:
- Editorial
Multireference explicitly correlated F12 theories.
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- Molecular Physics, 2013, v. 111, n. 5, p. 607, doi. 10.1080/00268976.2013.779393
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- Publication type:
- Article
Evolution of geometrical structures, stabilities and electronic properties of neutral and anionic Li n Cu λ ( n = 1–9, λ = 0, −1) clusters: compare with pure lithium clusters.
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- Molecular Physics, 2013, v. 111, n. 4, p. 569, doi. 10.1080/00268976.2012.737036
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- Publication type:
- Article
Quantum chemical studies on a series of transition metal carbon dioxide complexes: Metal–carbon bonding and electronic structures.
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- Molecular Physics, 2013, v. 111, n. 2, p. 259, doi. 10.1080/00268976.2012.718381
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- Publication type:
- Article
Theoretical investigation of hydrogen atom transfer in the hydrated C–G base pair.
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- Molecular Physics, 2013, v. 111, n. 2, p. 201, doi. 10.1080/00268976.2012.715693
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- Publication type:
- Article
A biosensor for hydrogen peroxide detection based on electronic properties of carbon nanotubes.
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- Molecular Physics, 2013, v. 111, n. 1, p. 89, doi. 10.1080/00268976.2012.704411
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- Publication type:
- Article
Electronic structures, stabilities and spectroscopic properties of Pb m Si n ( m + n ≤ 6) clusters.
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- Molecular Physics, 2013, v. 111, n. 1, p. 31, doi. 10.1080/00268976.2012.699109
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- Publication type:
- Article
The search for a potentially new molecular species, SiAs: A theoretical contribution.
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- Molecular Physics, 2012, v. 110, n. 24, p. 3085, doi. 10.1080/00268976.2012.697585
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- Publication type:
- Article
Electronic spectra of C 4 H 3 Cl isomers.
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- Molecular Physics, 2012, v. 110, n. 24, p. 3077, doi. 10.1080/00268976.2012.697584
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- Publication type:
- Article
Probing the geometric, electronic and magnetic properties of bimetallic palladium-gold clusters ( n = 1–8).
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- Molecular Physics, 2012, v. 110, n. 24, p. 2993, doi. 10.1080/00268976.2012.690537
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- Publication type:
- Article
Construction of the two-electron contribution to the Fock matrix by numerical integration.
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- Molecular Physics, 2012, v. 110, n. 19/20, p. 2569, doi. 10.1080/00268976.2012.720725
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- Publication type:
- Article
Refined energetic ordering for sulphate–water ( n = 3–6) clusters using high-level electronic structure calculations.
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- Molecular Physics, 2012, v. 110, n. 19/20, p. 2513, doi. 10.1080/00268976.2012.708442
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- Publication type:
- Article
Further benchmarks of a composite, convergent, statistically calibrated coupled-cluster-based approach for thermochemical and spectroscopic studies.
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- Molecular Physics, 2012, v. 110, n. 19/20, p. 2381, doi. 10.1080/00268976.2012.684897
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- Publication type:
- Article
Structures and Stability of Ir n (CO) m.
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- Molecular Physics, 2012, v. 110, n. 15/16, p. 1977, doi. 10.1080/00268976.2012.703885
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- Publication type:
- Article
Resolved fluorescence spectra of NiH. Electronic structure, electronic energy transfer, and the Zeeman effect in low-lying states.
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- Molecular Physics, 2012, v. 110, n. 17, p. 2019, doi. 10.1080/00268976.2012.655336
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- Publication type:
- Article
Efficient computational approach to the non-Markovian second order quantum master equation: electronic energy transfer in model photosynthetic systems.
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- Molecular Physics, 2012, v. 110, n. 15/16, p. 1815, doi. 10.1080/00268976.2012.683457
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- Publication type:
- Article
Electronic structure of tris(2-phenylpyridine)iridium: electronically excited and ionized states.
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- Molecular Physics, 2012, v. 110, n. 15/16, p. 1849, doi. 10.1080/00268976.2012.685899
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- Publication type:
- Article
Distinguishing between aligned and randomly oriented polar molecules by using a combination of strong laser field with a weak static field.
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- Molecular Physics, 2012, v. 110, n. 15/16, p. 1721, doi. 10.1080/00268976.2012.674565
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- Publication type:
- Article
Electronic circular dichroism of some double-helical alkynyl cyclophanes with 1,1′-binaphthyl auxiliaries investigated using time-dependent density functional calculations.
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- Molecular Physics, 2012, v. 110, n. 13, p. 1453, doi. 10.1080/00268976.2012.658093
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- Publication type:
- Article
Algebraic connectivity analysis in molecular electronic structure theory I: coulomb potential, tensor connectivity, ε -approximation.
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- Molecular Physics, 2012, v. 110, n. 14, p. 1469, doi. 10.1080/00268976.2012.663509
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- Publication type:
- Article
A comparative first-principles study of structural and electronic properties among memantine, amantadine and rimantadine.
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- Molecular Physics, 2012, v. 110, n. 9/10, p. 685, doi. 10.1080/00268976.2012.687467
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- Publication type:
- Article
Coherent control time-dependent methods for determining eigenvalues of Hermitian matrices with applications to electronic structure computations.
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- Molecular Physics, 2012, v. 110, n. 9/10, p. 861, doi. 10.1080/00268976.2012.668967
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- Publication type:
- Article
Quantum dynamics of electron-transfer reactions: photoinduced intermolecular electron transfer in a porphyrin–quinone complex.
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- Molecular Physics, 2012, v. 110, n. 9/10, p. 751, doi. 10.1080/00268976.2012.676211
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- Article
Coarse-graining away electronic structure: a rigorous route to accurate condensed phase interaction potentials.
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- Molecular Physics, 2012, v. 110, n. 9/10, p. 935, doi. 10.1080/00268976.2012.668621
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- Article
Onicescu information energy in terms of Shannon entropy and Fisher information densities.
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- Molecular Physics, 2012, v. 110, n. 7, p. 403, doi. 10.1080/00268976.2011.649795
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- Publication type:
- Article
Density functional theory calculations of photophysical properties of linear 2, 7-carbazole derivatives as solar cell materials.
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- Molecular Physics, 2012, v. 110, n. 7, p. 369, doi. 10.1080/00268976.2011.646335
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- Publication type:
- Article
Characterization of tetravalent vanadium functional centres in metal oxides derived from a spin-Hamiltonian analysis.
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- Molecular Physics, 2012, v. 110, n. 5, p. 277, doi. 10.1080/00268976.2011.640954
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- Publication type:
- Article
TD-DFT investigation of electronic structures, photophysical properties and the theoretical design of OLEDs based on phosphorescent Ir(III) complexes bearing the non-π electron-conjugated carbene ligand.
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- Molecular Physics, 2012, v. 110, n. 4, p. 185, doi. 10.1080/00268976.2011.637523
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- Publication type:
- Article
Theoretical study of electronic structure and complexation of Pb (S 2 COR) 2 [R = Me, Et, Ph] complexes.
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- Molecular Physics, 2012, v. 110, n. 1, p. 37, doi. 10.1080/00268976.2011.631506
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- Publication type:
- Article
Carbon monoxide adsorption on a nickel iron surface: bonding and electronic structure computational study.
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- Molecular Physics, 2012, v. 110, n. 2, p. 113, doi. 10.1080/00268976.2011.635606
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- Publication type:
- Article
Density-functional theory study of the geometries, stabilities, and electronic properties of Au n Rb ( n = 1–10) clusters: comparison with pure gold clusters.
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- Molecular Physics, 2012, v. 110, n. 2, p. 95, doi. 10.1080/00268976.2011.635160
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- Publication type:
- Article
DFT study of electronic structure and optical properties of some Ru- and Rh-based complexes for dye-sensitized solar cells.
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- Molecular Physics, 2011, v. 109, n. 21, p. 2511, doi. 10.1080/00268976.2011.621454
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- Publication type:
- Article
The keto-enol equilibrium in substituted acetaldehydes: focal-point analysis and ab initio limit.
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- Molecular Physics, 2011, v. 109, n. 19, p. 2341, doi. 10.1080/00268976.2011.587457
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- Publication type:
- Article
Photoelectron spectroscopic study of the E ⊗ e Jahn–Teller effect in the presence of a tunable spin–orbit interaction. II. Rovibronic analysis of the E ground state of.
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- Molecular Physics, 2011, v. 109, n. 17/18, p. 2251, doi. 10.1080/00268976.2011.609143
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- Article
Anharmonic resonances in the CH chromophore overtone spectra of CHBrF 2.
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- Molecular Physics, 2011, v. 109, n. 17/18, p. 2163, doi. 10.1080/00268976.2011.609138
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- Publication type:
- Article
Announcement of the winner of the Longuet-Higgins Young Author's Prize 2010.
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- 2011
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- Publication type:
- Editorial
Molecular Physics Longuet-Higgins Young Author's Prize 2010.
- Published in:
- Molecular Physics, 2011, v. 109, n. 15, p. 1861, doi. 10.1080/00268976.2011.610975
- Publication type:
- Article