Works matching IS 1432881X AND DT 2016 AND VI 135 AND IP 10
Results: 11
Intramolecular charge transfer model in fluorescence processes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 10, p. 1, doi. 10.1007/s00214-016-1997-3
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Stability constants of Cu(II)-piroxicam complexes in solution: a DFT study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 10, p. 1, doi. 10.1007/s00214-016-1996-4
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Systematic treatment of spin-reactivity indicators in conceptual density functional theory.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 10, p. 1, doi. 10.1007/s00214-016-1995-5
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Can fused thiophene–pyrrole-containing rings act as possible new electrochromic dyes? A computational prediction.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 10, p. 1, doi. 10.1007/s00214-016-1994-6
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Why CpAl–Cr(CO)5 is linear while CpIn–Cr(CO)5 is not? Understanding the structure and bonding of the CpE–Cr(CO)5 (E = Group 13 element) complexes.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 10, p. 1, doi. 10.1007/s00214-016-1993-7
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Theoretical study of C–X [X = Cl, Br] bond activation on aluminum nanoclusters.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 10, p. 1, doi. 10.1007/s00214-016-1990-x
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Quantum chemical study of the effect of π-bridge on the optical and electronic properties of sensitizers for DSSCs incorporating dioxythiophene and thiophene units.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 10, p. 1, doi. 10.1007/s00214-016-1989-3
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Numerical test of SAC-CI methods for calculating vertical ionization energies.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 10, p. 1, doi. 10.1007/s00214-016-1988-4
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Semi-segmented contraction of generally contracted basis sets by property minimization.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 10, p. 1, doi. 10.1007/s00214-016-1987-5
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Tautomerism in some pyrimidine nucleoside analogues used in the treatment of cancer: an ab initio study.
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 10, p. 1, doi. 10.1007/s00214-016-1985-7
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A benchmark for the non-covalent interaction (NCI) index or... is it really all in the geometry?
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- Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 10, p. 1, doi. 10.1007/s00214-016-1977-7
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- Article