Skip to main content

11 Result(s)

within Hua Guo Remove this filter Chemistry Remove this filter English Remove this filter Theoretical and Computational Chemistry Remove this filter

and

  1. No Access

    Book

    Guosen Yan

    A Festschrift from Theoretical Chemistry Accounts

    Hua Guo, Daiqian **e, Weitao Yang in Highlights in Theoretical Chemistry (2015)

  2. No Access

    Chapter

    A tribute to Guosen Yan

    Professor Guosen Yan was born in 1930 in Nanchong, Sichuan Province, China. He graduated in 1951 from Chongqing University, majoring in Chemistry, and upon graduation joined the faculty in the same university....

    Hua Guo, Daiqian **e, Weitao Yang in Guosen Yan (2015)

  3. No Access

    Chapter

    Hemibond complexes between H2S and free radicals (F, Cl, Br, and OH)

    The interaction of hydrogen sulfide (H2S) with F, Cl, Br, and OH is investigated using ab initio methods to identify the two-center three-electron hemibond responsible for their complexation. The binding energies...

    Benjamin Alday, Ryan Johnson, Jun Li, Hua Guo in Guosen Yan (2015)

  4. No Access

    Chapter

    A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration

    While molecular vibration of CH 4 is well described by the normal-mode paradigm, the local mode picture is more suitable for understanding the SiH 4 stretching vibrational motion. To compare the roles of the t...

    Yan Wang, Jun Li, Hua Guo, Minghui Yang in Guosen Yan (2015)

  5. Article

    A tribute to Guosen Yan

    Hua Guo, Daiqian **e, Weitao Yang in Theoretical Chemistry Accounts (2014)

    Download PDF (266 KB) View Article

  6. No Access

    Article

    A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration

    While molecular vibration of CH4 is well described by the normal-mode paradigm, the local mode picture is more suitable for understanding the SiH4 stretching vibrational motion. To compare the roles of the two ty...

    Yan Wang, Jun Li, Hua Guo, Minghui Yang in Theoretical Chemistry Accounts (2014)

  7. No Access

    Article

    Hemibond complexes between H2S and free radicals (F, Cl, Br, and OH)

    The interaction of hydrogen sulfide (H2S) with F, Cl, Br, and OH is investigated using ab initio methods to identify the two-center three-electron hemibond responsible for their complexation. The binding energies...

    Benjamin Alday, Ryan Johnson, Jun Li, Hua Guo in Theoretical Chemistry Accounts (2014)

  8. No Access

    Chapter

    Tunneling in Unimolecular and Bimolecular Reactions

    Tunneling is an important quantum phenomenon in reaction dynamics. In this chapter, the effects of tunneling on photodissociation and reactive scattering are discussed using two prototypical examples. The firs...

    Hua Guo, Jianyi Ma, Jun Li in Molecular Quantum Dynamics (2014)

  9. No Access

    Article

    Atomistic simulations of an antimicrobial molecule interacting with a model bacterial membrane

    The dynamics of an antimicrobial molecule (end-only oligo(p-phenylene ethynylene) or EO-OPE-1 (C3)) interacting with a model bacterial membrane is simulated using all-atom molecular dynamics. It is found that the...

    Yongle Li, Hua Guo in Theoretical Chemistry Accounts (2012)

  10. No Access

    Article

    Theoretical characterization of reaction dynamics in the gas phase and at interfaces

    Reaction dynamics is a central topic in physical chemistry, and tremendous progress has been made in theoretical characterization of gas phase and surface scattering processes. Here, an overview is given on se...

    Hua Guo in Theoretical Chemistry Accounts (2012)

  11. No Access

    Article

    Quantum mechanical/molecular mechanical study of anthrax lethal factor catalysis

    We report a hybrid quantum mechanical and molecular mechanical study of the catalysis of anthrax lethal factor. The calculations suggest that the zinc peptidase uses the same general base-general acid mechanis...

    Christopher R. Smith, Gregory K. Smith, Zhenxiao Yang… in Theoretical Chemistry Accounts (2011)