Peng-Jun Liu

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We present the theoretical derivation of a heuristic molecular lipophilicity potential (HMLP), which gives a structure-based and quantum chemical description of an important aspect of molecular solvation. The quantum mechanical electrostatic potential (ESP) V(r) on a formal molecular surface is calculated, and then the molecular lipophilicity potential L(r)(More)
A general and empirical method is proposed for correction of London dispersion and other deficiencies in density functional theory (DFT). This method is based on the existing Lennard-Jones (L-J) equation and van der Waals parameters. The benchmark of energy correction is set as the energy difference between DFT and more accurate methods, for example(More)
The interaction potential energies of water-water and water-methane in structure-I unit cell of methane hydrate are calculated from 2.1 to 8.0A using density functional theory (DFT) B3LYP/TZVP. The curves of potential energies are corrected for basis set superposition error (BSSE) and dispersion interaction using a 4-term L-J (4,6-8,12) correction equation,(More)
In this study the excess chemical potential of the integral equation theory, 3D-RISM-HNC [Q. Du, Q. Wei, J. Phys. Chem. B 107 (2003) 13463-13470], is visualized in three-dimensional form and localized at interaction sites of solute molecule. Taking the advantage of reference interaction site model (RISM), the calculation equations of chemical excess(More)
The polycyclic p-quinodimethanes are proposed to be the novel candidates of the high-performance nonlinear optical (NLO) materials because of their large third order polarizabilities (γ). We investigate the switchable NLO responses of a series of polycyclic p-quinodimethanes with redox properties by employing the density functional theory (DFT). The(More)
The third-order nonlinear optical (NLO) properties of aromatic diimide molecules have been studied for the first time using density functional theory (DFT) with a finite field (FF). This study shows that the size of the aromatic core can affect the static second hyperpolarizability (γ). Increasing the number of benzenes along the longitudinal axis can(More)
The static second-order nonlinear optical (NLO) properties on a series of the two-dimensional (2D) pincer Ru(II) complexes with the substituted Tpy and H(2)SCS tridentate ligands (Tpy = 2,2':6',2″-terpyridyl and H(2)SCS = 2,6-bis(benzylaminothiocarbonyl)phenyl) have been investigated by density functional theory (DFT). Introducing different donor/acceptor(More)
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