Influence of subunit structure on the oligomerization state of light-harvesting complexes: A free energy calculation study Fulltext Access 12 Pages 2006
Two-photon anisotropy: Analytical description and molecular modeling for symmetrical and asymmetrical organic dyes Fulltext Access 12 Pages 2006
Light-induced molecular potentials and temperature-dependent polarization of molecular vapours in intense resonant laser fields: I. Nonperturbative theory in quasi-classical approximation Fulltext Access 12 Pages 2006
Experimental and theoretical study of the vibrational spectra of halothane Fulltext Access 12 Pages 2006
A diode laser study and modeling of NO and NO2 formation in a pulsed DC air discharge Fulltext Access 12 Pages 2006
Green's function calculation of radical pair recombination: I. Gyroscopic model formalism Fulltext Access 12 Pages 2006
Crystal structures, optical properties and theoretical calculation of novel two-photon polymerization initiators Fulltext Access 12 Pages 2006
Intramolecular hydrogen bonds in crystals of thiophosphorylbenzopyrane derivatives - X-ray and FT-IR studies Fulltext Access 12 Pages 2006
The molecular and electronic structures of the halogen pseudohalides, a comparison of ab initio and DFT calculated structural and vibrational results with spectroscopic data Fulltext Access 12 Pages 2006
Many-body effect in Auger-photoelectron coincidence spectroscopy spectra Fulltext Access 12 Pages 2006
Many-body effect in Auger-electron spectra by participant Auger transitions of a core-hole satellite Fulltext Access 12 Pages 2006
Infrared spectra of oxalate, malonate and succinate adsorbed on the aqueous surface of rutile, anatase and lepidocrocite measured with in situ ATR-FTIR Fulltext Access 12 Pages 2006
Effect of competition between relaxation and decay on the Auger-photoelectron coincidence spectroscopy (APECS) spectra of Pd metal Fulltext Access 12 Pages 2006
Conformational isomerism and phase transitions in tetraethylammonium bis(trifluoromethanesulfonyl)imide Et4NTFSI Fulltext Access 12 Pages 2006
Conformational studies into N-methylation of alanine diamide models: A quantitative approach Fulltext Access 13 Pages 2006
Light scattering by small feldspar particles simulated using the Gaussian random sphere geometry Fulltext Access 13 Pages 2006
A simplified model to predict the effects of aggregation on the absorption properties of soot particles Fulltext Access 13 Pages 2006
Modeling the characteristics of the waves scattering by a group of scatterers Fulltext Access 13 Pages 2006
Particle counting and numerical models: Effect of instrumental size resolution and particle shapes on optical cross-sections Fulltext Access 13 Pages 2006
Evaluation of micro-bubble size and gas hold-up in two-phase gas-liquid columns via scattered light measurements Fulltext Access 13 Pages 2006
Development of a finite element model for coupled radiative and conductive heat transfer in participating media Fulltext Access 13 Pages 2006
Angularly resolved backscattering of light from turbid suspensions of dielectric spheres Fulltext Access 13 Pages 2006
Light scattering by single erythrocyte: Comparison of different methods Fulltext Access 13 Pages 2006
Non-linear optical properties of thienylmethylene anilines and benzylidene aminothiophenes Fulltext Access 13 Pages 2006
Simulated annealing study of the pentacyclo-undecane cage amino acid tripeptides of the type [Ac-X-Y-Z-NHMe] Fulltext Access 13 Pages 2006
Excitation energies from an auxiliary-function formulation of time-dependent density-functional response theory with charge conservation constraint Fulltext Access 13 Pages 2006
Trans effect and inverse trans effect in MLX5 complexes (M=Mo, U; L=O, S; X=Cl, Br): A rationalization within density functional theory study Fulltext Access 13 Pages 2006
Predicting the site of electron transfer using DFT frontier orbitals: Studies on porphyrin attached either to quinone or hydroquinone, and quinhydrone self-assembled supramolecular complexes Fulltext Access 13 Pages 2006
The application of Aj, BAC, I6, HOMA indexes for quantitative determination of aromaticity of metal complexes with benzoic, salicylic, nicotinic acids and benzene derivatives Fulltext Access 13 Pages 2006
A relativistic DFT study of cyclopentadienyl actinide complexes with no transition-metal analogues Fulltext Access 13 Pages 2006
Some considerations on the description of vibrational excitations in terms of U (ν + 1) unitary groups Fulltext Access 13 Pages 2006
Time- and space-resolved X-ray absorption spectroscopy of aluminum irradiated by a subpicosecond high-power laser Fulltext Access 13 Pages 2006
The use of B-splines for calculating the electronic properties of atoms in plasmas Fulltext Access 13 Pages 2006
Kinetic and spectral descriptions of polarized atomic radiative emission from plasmas Fulltext Access 13 Pages 2006
Measurement of carbon ionization balance in high-temperature plasma mixtures by temporally resolved X-ray scattering Fulltext Access 13 Pages 2006
Electron-density scaling of conversion efficiency of laser energy into L-shell X-rays Fulltext Access 13 Pages 2006
Solution of the equation of transfer for coherent anisotropic scattering by double interval spherical harmonic method Fulltext Access 13 Pages 2006
Line strengths and self-broadening coefficients of carbon dioxide isotopologues (13CO2 and 18O12C16O) near 2.04 μm for the in situ laser sensing of the Martian atmosphere Fulltext Access 13 Pages 2006
Correlative studies in optical reflectance measurements of cerebral blood oxygenation Fulltext Access 13 Pages 2006
Energy transfer and infrared-to-visible upconversion luminescence of Er3+/Yb3+-codoped halide modified tellurite glasses Fulltext Access 13 Pages 2006
Application of direct potential fitting to line position data for the X1Σg+ and A1Σu+ states of Li2 Fulltext Access 13 Pages 2006
FTIR spectroscopy and estimation of the global warming potential of CF3Br and C2F4 Fulltext Access 13 Pages 2006
The effects of the choice of the k-interval number on radiative calculations Fulltext Access 13 Pages 2006
Time-dependent radiative transfer using Chapman-Enskog maximum entropy method Fulltext Access 13 Pages 2006
Studies on particulate matter (PM10) and its precursors over urban environment of Reading, UK Fulltext Access 13 Pages 2006
Sensitivity of depolarized lidar signals to cloud and aerosol particle properties Fulltext Access 13 Pages 2006
Effect of ice crystal shape and effective size on snow bidirectional reflectance Fulltext Access 13 Pages 2006
Spin-orbit coupling in the double exchange model 1. Antisymmetric double exchange in a valence-delocalized [Fe2.5+Fe2.5+] cluster Fulltext Access 13 Pages 2006
An ab initio model for handling the Renner-Teller effect in tetra-atomic molecules. I. Introduction of coordinates and the Hamiltonian Fulltext Access 13 Pages 2006
Determination of potential energy functions of CO-CO, CO2-CO2, and N2O-N2O and calculation of their transport properties Fulltext Access 13 Pages 2006
FT-IR and FT-Raman spectroscopies and DFT modelling of benzimidazolium salts Fulltext Access 13 Pages 2006
Quantum chemistry based inversion of experimental pump-probe spectra: Model simulations for CpMn(CO)3 Fulltext Access 13 Pages 2006
Infrared vibrational spectra of tert-butyl halides in low-aluminum H-Y Faujasite: Vibrational excitation exchange and other effects of guest-host interactions Fulltext Access 13 Pages 2006
Theoretical and experimental studies on the molecular and electronic structures of cytisine and unsaturated keto-sparteines Fulltext Access 13 Pages 2006
The influence of nonbilinear system-bath coupling on quantum-mechanical activated rate processes Fulltext Access 13 Pages 2006
Quantum dynamical simulation of ultrafast molecular processes in the condensed phase Fulltext Access 13 Pages 2006
Theoretical studies on dynamics and thermochemistry of the reactions CHClFCHO, CHF2CHO and CClF2CHO with the Cl atom Fulltext Access 13 Pages 2006
TG-FTIR, DSC and quantum chemical studies of the thermal decomposition of quaternary methylammonium halides Fulltext Access 13 Pages 2006
On the calculations of the nuclear shielding constants in small water clusters Fulltext Access 13 Pages 2006
Near molecular-scale growth of natural minerals: Experimental methods and errors in length-dependent step speeds with scanning probe microscopy Fulltext Access 13 Pages 2006
Rotational and vibrational structure in the 288Â nm band system of the FeCl2 radical Fulltext Access 13 Pages 2006
The rotational spectrum of epifluorohydrin measured by chirped-pulse Fourier transform microwave spectroscopy Fulltext Access 13 Pages 2006
The bending triad of the quasi-spherical top molecule SO2F2 in the 550Â cmâ1 region Fulltext Access 13 Pages 2006
CW-cavity ring down spectroscopy of the ozone molecule in the 6625-6830Â cmâ1 region Fulltext Access 13 Pages 2006
Solid state and solution behaviour of N-(2-pyridyl)- and N-(4-methyl-2-pyridyl)aminomethane-1,1-diphosphonic acids Fulltext Access 13 Pages 2006
Photoelectron binding energy shifts observed during oxidation of group IIA, IIIA and IVA elemental surfaces Fulltext Access 13 Pages 2006
Temperature dependence of the f←f hypersensitive transitions of Ho3+ and Nd3+ in molten salt solvents and the structure of the LaCl3–KCl melts Fulltext Access 13 Pages 2006
Vibrational analysis and conformational study of 3-dimethylamino-2-acetyl propenenitrile and 3-dimethylamino-2-methylsulfonyl propenenitrile Fulltext Access 13 Pages 2006
Applications of high energy ion beam techniques in environmental science: Investigation associated with glass and ceramic waste forms Fulltext Access 13 Pages 2006
Vibrational assignment and dipole moment derivatives of hexafluorobenzene between 4000 and 250 cm−1 Fulltext Access 13 Pages 2006
Using artificial neural networks to develop molecular mechanics parameters for the modelling of metalloporphyrins: Part IV. Five-, six-coordinate metalloporphyrins of Mn, Co, Ni and Cu Fulltext Access 13 Pages 2006
One-bond and long-range coupling constants of substituted 2-cyanopyridines. GIAO/DFT calculations of proton and carbon chemical shifts and coupling constants Fulltext Access 13 Pages 2006
F/Cl + C2H2 reactions: Are the addition and hydrogen abstraction direct processes? Fulltext Access 13 Pages 2006