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Evolution of plastic zone in surrounding rock of roadway within anisotropic stratum under complex in-situ stress. [PDF]
Sci RepSun Y +8 more
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Mass-zero constrained molecular dynamics for electrostatic interactions. [PDF]
J Chem PhysTroni F +4 more
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Enhanced climbing image nudged elastic band method with Hessian eigenmode alignment. [PDF]
Front ChemGoswami R, Gunde M, Jónsson H.
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Biotechnic & Histochemistry, 2023
Determining the extent of conjugation in dyes and fluorochromes is a helpful tool for understanding or predicting the behavior of these compounds when used as stains for microscopy. One measure that has been used repeatedly is conjugated bond number (CBN), which is the number of bonds in a conjugated system.
Richard W. Dapson, Richard W. Horobin
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Determining the extent of conjugation in dyes and fluorochromes is a helpful tool for understanding or predicting the behavior of these compounds when used as stains for microscopy. One measure that has been used repeatedly is conjugated bond number (CBN), which is the number of bonds in a conjugated system.
Richard W. Dapson, Richard W. Horobin
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Russian Chemical Reviews, 1975
Various methods for the selection of the parameters of the model π-electron Hamiltonian are discussed, certain aspects of the interaction of π electrons with the σ skeleton are considered, and the scope of various methods for the calculation of the electronic structures of molecules and radicals with conjugated bonds are analysed.
I A Misurkin, Aleksandr A Ovchinnikov
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Various methods for the selection of the parameters of the model π-electron Hamiltonian are discussed, certain aspects of the interaction of π electrons with the σ skeleton are considered, and the scope of various methods for the calculation of the electronic structures of molecules and radicals with conjugated bonds are analysed.
I A Misurkin, Aleksandr A Ovchinnikov
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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
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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
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