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Showing papers in "Chemical Physics in 2009"


Journal ArticleDOI
TL;DR: In this article, the chain-of-spheres exchange (COSX) algorithm was proposed to speed up Hartree-Fock and hybrid density functional calculations by forming the Coulomb and exchange parts of the Fock matrix by different approximations.

1,813 citations


Journal ArticleDOI
Huailiang Xu1, A. Azarm1, J. Bernhardt1, Y. Kamali1, See Leang Chin1 
TL;DR: In this paper, the visible and near-UV fluorescence spectroscopy of air generated inside a femtosecond laser plasma filament was studied, and the primary reactions, N 2 + + N 2 ⇒ N 4 + ; N 4+ + e ⇒ n 2 (C 3 Π u ) + n 2, populates the electronic excited state N2(C3Пu) of N2.

137 citations


Journal ArticleDOI
TL;DR: In this paper, the authors investigated the use of time-derivative non-adiabatic coupling terms and partially coupled time-dependent equations to accelerate nonadabatic dynamics simulations at multireference configuration interaction (MRCI) level.

106 citations


Journal ArticleDOI
TL;DR: In this paper, a method for the a priori assessment of those terms in a configuration interaction expansion that can be deleted if a given error in the energy is tolerated is given for the quadruple, quintuple and sextuple excitations on the basis of information derived from the double and triple excitations.

86 citations


Journal ArticleDOI
TL;DR: In this article, the first hydrogen molecule was absorbed dissociatively over Rh atom, and molecularly on Ni doped hexagonal boron nitride (BN) sheet by using the first principle method, and the most stable site for the Ni atom was the on top side of nitrogen atom, while Rh atoms deservers a hollow site over the hexagonal BN sheet.

81 citations


Journal ArticleDOI
TL;DR: Tithe-dependent density functional theory with quadratic response methodology is used in this article to calculate and compare spin-orbit coupling effects and the main mechanism of phosphorescence of the...

77 citations


Journal ArticleDOI
TL;DR: In this paper, the authors investigated the properties of SnTiO3 (ST) from first principles within DFT and provided a stable tetragonal structure relative to cubic one.

71 citations


Journal ArticleDOI
TL;DR: In this paper, the authors investigated the spectral properties of the optically excited states in the ring-shaped quasi-one-dimensional aggregates comprising 18 and 32 tightly coupled bacteriochlorophyll a molecules.

68 citations


Journal ArticleDOI
TL;DR: In this paper, the authors consider the generation of attosecond electron pulses and the in situ probing with electron diffraction, and predict the relevant changes in diffraction caused by electron density motion and give two prototype applications.

60 citations


Journal ArticleDOI
TL;DR: The relativistic four component density functional approach based on the use of restricted magnetically balanced basis (mDKS-RMB) was extended for calculations of NMR indirect nuclear spin-spin coupling constants.

58 citations


Journal ArticleDOI
TL;DR: A comparative study of the spectroscopy and excited state dynamics of cis and trans isomers of three different open-chain carotenoids in solution and reveals that the lifetime of the lowest excited singlet state of a cis-isomer is consistently shorter than that of its corresponding all-trans counterpart despite the fact that the excited state energy of the cis molecule is typically higherthan that of the trans molecule.

Journal ArticleDOI
TL;DR: A structural model for these RC-LH1-PufX dimeric complexes constructed using the molecular dynamics flexible fitting method based on an EM density map is presented and a comparison is presented between the structural and excitonic features of the S-shaped dimeric BChl array of Rhodobacter sphaeroides and the circular B chl arrangement found in other purple bacteria.

Journal ArticleDOI
TL;DR: In this article, the S1-state potential energy surface is determined by vibronic relaxation and solvation dynamics due to excited-state dipole moment changes (adiabatic optical electron transfer).

Journal ArticleDOI
TL;DR: In this article, the authors present phase cycling schemes for 2D optical spectroscopy with a pump-probe beam geometry, which can increase the efficiency of the experiment by reducing the number of data points needed to be collected.

Journal ArticleDOI
TL;DR: In this paper, the first steps of exciton dynamics in the course of nanometric band-to-band energy transfer in a bi-tubular J-aggregate were investigated by employing two-dimensional coherent electronic spectroscopy.

Journal ArticleDOI
TL;DR: In this paper, a 4-component relativistic implementation for calculating the magnetically induced current density within Hartree-Fock and Kohn-Sham linear response theory using a common gauge origin is presented.

Journal ArticleDOI
TL;DR: In this article, the authors showed that NO2 molecules can be chemisorbed on silicon carbide nanotubes (SiCNTs) with an appreciable binding energy (∼−1.0 eV).

Journal ArticleDOI
TL;DR: In this paper, the threshold photoelectron spectra of H2O and D2O have been recorded over the ionization region (12-40 eV) under high-resolution conditions using synchrotron radiation.

Journal ArticleDOI
TL;DR: In this article, the authors compare and analyze the mechanisms leading to electron localization in two different molecular systems D 2 + and CO +, and use their recently introduced method for multi-electron systems that allows them to describe the formation of an electronic wavepacket and to follow its evolution during the dissociation process.

Journal ArticleDOI
TL;DR: In this paper, symmetry breaking and range separation are discussed to alleviate the degeneracy problem in density functional approximations, which is related to degeneracy, and two approaches are discussed.

Journal ArticleDOI
TL;DR: In this article, the rate constants for radiative (k F ) and nonradiative ( k IC ) for Nile Red (NR) in aprotic polar solvents incapable of hydrogen bonding with NR have been determined.

Journal ArticleDOI
TL;DR: In this article, four newly synthesized Hemithioindigo-based peptide-switches with changing meta/para-substitution pattern within the stilbene-part of the molecule are characterized with time-resolved absorption spectroscopy.

Journal ArticleDOI
TL;DR: In this article, a model for the multi-exponential decay kinetics of CdSe nanoparticles and their temperature dependence is proposed, in which a major role is played by the now well established presence of a large ground-state dipole moment in nano crystals.

Journal ArticleDOI
TL;DR: Time-resolved polarized fluorescence measurements demonstrate that the non-transferring conformations only allow restricted rotational motion of the dye molecule, and indicate that the N-terminus can adopt different conformations.

Journal ArticleDOI
TL;DR: In this article, the gas-phase hydration of anions and cations of the atmospheric nucleation precursor H 2 SO 4 has been studied using the density functional theory (DFT), and it was found that the interaction between the common atmospheric ions and polar water molecules lead to the formation of the strongly hydrogen bonded hydrate complexes, whose thermodynamic stability is much higher than that of neutral atmospheric hydrates (H 2 SO4 )(H 2 O) n ).

Journal ArticleDOI
TL;DR: Hendrickson et al. as discussed by the authors extended the quantum yield approach to describe the yields of reversible energy-dependent quenching, state transitions to balance photochemistry, and photoinhibition quenched associated with damaged reaction centers.

Journal ArticleDOI
TL;DR: In this paper, the vibronic energies and eigen states of light harvesting antennae and the reaction centre were predicted using quantum chemical configuration interaction calculations in combination with exciton theory.

Journal ArticleDOI
TL;DR: In this paper, a method of synthesis of Cr 3+ :MgAl 2 O 4 nanocrystalline powders is presented, which is characterized by XRD and TEM methods.

Journal ArticleDOI
TL;DR: In this paper, a resolution of the Coulomb operator, r 12 - 1 = | ϕ i 〉 〈 ϕ I |, into a one-particle basis is discussed.

Journal ArticleDOI
TL;DR: In this article, the effect of orbital instabilities is investigated for spin-symmetry breaking perturbations, namely the Fermi-contact (FC) and spin-dipole (SD) contributions to the indirect nuclear spin-spin coupling constants.