Results 201 to 210 of about 24,071 (227)
Some of the next articles are maybe not open access.
International Journal of Quantum Chemistry, 1977
AbstractSinglet‐singlet transition energies, oscillator strengths, triplet energy levels, and the ground state correlation energy of a number of conjugated hydrocarbons have been calculated by the simple random‐phase approximation (RPA) within the framework of the Pariser‐Parr‐Pople (PPP) model.
B. Guha Niyogi +2 more
openaire +1 more source
AbstractSinglet‐singlet transition energies, oscillator strengths, triplet energy levels, and the ground state correlation energy of a number of conjugated hydrocarbons have been calculated by the simple random‐phase approximation (RPA) within the framework of the Pariser‐Parr‐Pople (PPP) model.
B. Guha Niyogi +2 more
openaire +1 more source
The Journal of Chemical Physics, 2008
We obtain the parameters of the exciton scattering (ES) model from the quantum-chemical calculations of the electronic excitations in simple phenylacetylene-based molecules. We determine the exciton dispersion and the frequency-dependent scattering matrices which describe scattering properties of the molecular ends as well as of meta- and ...
Chao, Wu +3 more
openaire +2 more sources
We obtain the parameters of the exciton scattering (ES) model from the quantum-chemical calculations of the electronic excitations in simple phenylacetylene-based molecules. We determine the exciton dispersion and the frequency-dependent scattering matrices which describe scattering properties of the molecular ends as well as of meta- and ...
Chao, Wu +3 more
openaire +2 more sources
Chemical Research in Toxicology, 1995
The present study describes quantitative structure--activity relationships (QSAR's) for the overall rate of conjugation of a series of fluoronitrobenzenes catalyzed by cytosolic glutathione S-transferases based on experimental data and outcomes of computer calculations.
Rietjens, I.M.C.M. +4 more
openaire +2 more sources
The present study describes quantitative structure--activity relationships (QSAR's) for the overall rate of conjugation of a series of fluoronitrobenzenes catalyzed by cytosolic glutathione S-transferases based on experimental data and outcomes of computer calculations.
Rietjens, I.M.C.M. +4 more
openaire +2 more sources
Volume 12: Turbomachinery: Multidisciplinary Design Approaches, Optimization, and Uncertainty Quantification; Turbomachinery: Radial Turbomachinery Aerodynamics; Turbomachinery: Unsteady Flows in Turbomachinery; Wind Energy; Special Lecture (Invited Only)
Abstract The energy conversion of aero engines is borne by turbines, which are closely related with engine performance and service life. In order to operate stably in harsh conditions and high-temperature inflow environments, sophisticated cooling structures are needed to help reduce blade temperature, alleviate thermal stress, and ...
Hao Chen +3 more
openaire +1 more source
Abstract The energy conversion of aero engines is borne by turbines, which are closely related with engine performance and service life. In order to operate stably in harsh conditions and high-temperature inflow environments, sophisticated cooling structures are needed to help reduce blade temperature, alleviate thermal stress, and ...
Hao Chen +3 more
openaire +1 more source
Calculation of the parameters of zero-field splitting for triplet states of conjugated systems
Journal of Structural Chemistry, 1974A. V. Luzanov, V. N. Poltavets
openaire +1 more source
Some Anomalies in Parameter Choices for SCF Calculations on Heteroatomic Conjugated Systems
The Journal of Chemical Physics, 1966D. R. Land, F. L. Pilar
openaire +1 more source
Calculation method of sliding ratios for conjugate-curve gear pair and its application
Journal of Central South University, 2015Dong Liang, Bingkui Chen
exaly