| 1. |
- Aidas, Kestutis, et al.
(författare)
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The Dalton quantum chemistry program system
- 2014
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Ingår i: Wiley Interdisciplinary Reviews. Computational Molecular Science. - : Wiley. - 1759-0876. ; 4:3, s. 269-284
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Tidskriftsartikel (refereegranskat)abstract
- Dalton is a powerful general-purpose program system for the study of molecular electronic structure at the Hartree-Fock, Kohn-Sham, multiconfigurational self-consistent-field, MOller-Plesset, configuration-interaction, and coupled-cluster levels of theory. Apart from the total energy, a wide variety of molecular properties may be calculated using these electronic-structure models. Molecular gradients and Hessians are available for geometry optimizations, molecular dynamics, and vibrational studies, whereas magnetic resonance and optical activity can be studied in a gauge-origin-invariant manner. Frequency-dependent molecular properties can be calculated using linear, quadratic, and cubic response theory. A large number of singlet and triplet perturbation operators are available for the study of one-, two-, and three-photon processes. Environmental effects may be included using various dielectric-medium and quantum-mechanics/molecular-mechanics models. Large molecules may be studied using linear-scaling and massively parallel algorithms. Dalton is distributed at no cost from for a number of UNIX platforms.
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| 2. |
- Basagni, Andrea, et al.
(författare)
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On-surface photo-dissociation of C-Br bonds: towards room temperature Ullmann coupling
- 2015
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Ingår i: Chemical Communications. - : Royal Society of Chemistry (RSC). - 1364-548X .- 1359-7345. ; 51:63, s. 12593-12596
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Tidskriftsartikel (refereegranskat)abstract
- The surface-assisted synthesis of gold-organometallic hybrids on the Au(111) surface both by thermo-and light-initiated dehalogenation of bromo-substituted tetracene is reported. Combined X-ray photoemission (XPS) and scanning tunneling microscopy (STM) data reveal a significant increase of the surface order when mild reaction conditions are combined with 405 nm light irradiation.
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| 3. |
- Ferrighi, Lara, et al.
(författare)
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Density-functional-theory study of the electric-field-induced second harmonic generation (EFISHG) of push-pull phenylpolyenes in solution
- 2006
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Ingår i: Chemical Physics Letters. - : Elsevier BV. - 0009-2614 .- 1873-4448. ; 425:4-6, s. 5593-5603
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Tidskriftsartikel (refereegranskat)abstract
- Density-functional theory and the polarizable continuum model have been used to calculate the electric-field-induced second harmonic generation of a series of push-pull phenylpolyenes in chloroform solution. The calculations have been performed using both the Becke 3-parameter Lee-Yang-Parr functional and the recently developed Coulomb-attenuated method functional. Solvation has been investigated by examining the effects of the reaction field, non-equilibrium solvation, geometry relaxation, and cavity field. The inclusion of solvent effects leads to significantly better agreement with experimental observations.
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| 4. |
- Ferrighi, Lara, et al.
(författare)
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Study of Alkylthiolate Self-Assembled Monolayers on Au(111) using a Semilocal meta-GGA Density Functional
- 2012
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Ingår i: Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 116:13, s. 7374-7379
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Tidskriftsartikel (refereegranskat)abstract
- We present a density functional theory study of the structure and stability of self-assembled monolayers (SAMs) of alkylthiolate on Au(111) as a function of the alkyl chain length. The most favorable structure of the SAMs involves an RS−Au−SR complex (S being sulfur, R being an alkyl chain) formed through sandwiching one Au adatom by two alkylthiolates (RSs). Comparing a generalized gradient (GGA-PBE) and a meta-GGA (MGGA-M06-L) exchange-correlation functional we find that only the meta-GGA functional predicts the experimentally observed attractive intermolecular interactions within the SAMs. In particular, the use of M06-L yields an increased stability of the SAMs with increasing alkyl chain length and an increased attractive interaction between RS−Au−SR complexes at shorter distances.
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| 5. |
- Thorvaldsen, Andreas J., et al.
(författare)
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Analytic ab initio calculations of coherent anti-Stokes Raman scattering (CARS)
- 2009
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Ingår i: Physical Chemistry, Chemical Physics - PCCP. - : Royal Society of Chemistry (RSC). - 1463-9076 .- 1463-9084. ; 11:13, s. 2293-2304
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Tidskriftsartikel (refereegranskat)abstract
- We present a theory for the analytic calculation of frequency-dependent polarizability gradients, and apply the methodology to the calculation of coherent anti-Stokes Raman scattering (CARS). The formalism used is based on an open-ended theory for the calculation of frequency-dependent molecular response properties of arbitrary order, also including contributions from perturbation-dependent basis sets. An important feature of our approach is the close connection between the formalism-which is fully matrix-based in an atomic orbital basis-and the implementation, allowing for the rapid implementation of higher-order molecular properties. Care is taken to allow the formalism to be utilized with linearly-scaling Hartree-Fock and density-functional theory codes. By avoiding the evaluation of responses due to geometry distortions, only 9 response equations need to be solved for the calculation of the CARS intensities, independent of the size of the molecular system. The theory is illustrated by calculations on a set of polyaromatic hydrocarbons using a DFT/B3LYP force field and Hartree-Fock polarizability gradients. Good agreement with the experimental CARS spectra of these compounds is obtained.
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| 6. |
- Zhao, Ke, et al.
(författare)
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Solvent effects on two-photon absorption of dialkylamino substituted distyrylbenzene chromophore
- 2007
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Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 126:20
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Tidskriftsartikel (refereegranskat)abstract
- Solvent effects on the two-photon absorption of a symmetrical diamino substituted distyrylbenzene chromophore have been studied using the density functional response theory in combination with the polarizable continuum model. It is shown that the dielectric medium has a rather small effect both on the bond length alternation and on the one-photon absorption spectrum, but it affects significantly the two-photon absorption cross section. It is found that both one- and two-photon absorptions are extremely sensitive to the planarity of the molecule, and the absorption intensity can be dramatically reduced by the conformation distortion. It has led to the conclusion that the experimentally observed anomalous solvent effect on the two-photon absorption of dialkylamino substituted distyrylbenzene chromophores cannot be attributed to the intrinsic properties of a single molecule and its interaction with solvents.
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