GPMD  Publications 2007 - present

H.-G. Yu, Ab initio molecular dynamics simulation of photodetachment reaction of cyclopentoxide, Chem. Phys. Lett, 441, 20 (2007).

H.-G. Yu, J. T. Muckerman and J.S. Francisco, Quantum force molecular dynamics study ofthe O atoms with HOCO reaction, J. Chem. Phys. 127, 094302 (2007).

M. L. Costen and G. E. Hall, Coherent and incoherent orientation and alignment of ICNphotoproducts, Phys. Chem. Chem. Phys. 9, 272-287 (2007).

H.-G. Yu, G. Poggi, J.S. Francisco and J. T. Muckerman, Energetics and molecular dynamics of the reaction of HOCO with HO₂ radicals, J. Chem. Phys. 129, 214307 (2008).

H.-G. Yu and J.S. Francisco, Energetics and kinetics of the reaction of HOCO with hydrogen atoms, J. Chem. Phys. 128, 244315 (2008).

H.-G. Yu, J.S. Francisco and J. T. Muckerman, Ab initio and direct dynamics study of the reaction of Cl atoms with HOCO, J. Chem. Phys. 129, 064301 (2008).

B.J. Braams and H.-G. Yu, Potential energy surface and quantum dynamics study of rovibrational states of HO₃(X ²A”), Phys. Chem. Chem. Phys. 10, 3150 (2008).

W.-Q. Han, H.-G. Yu, C. Zhi, J. Wang, Z. Liu, T. Sekiguchi and Y. Bando, Isotope effect on band gap and radiative transitions properties of boron nitride nanotubes, Nano Lett. 8, 491 (2008).

H.-G. Yu, A spherical electron cloud hopping model for studying product branching ratios of dissociative recombination, J. Chem. Phys. 128, 194106 (2008).

J. Hofstein, H. Xu, T. J. Sears, and P. M. Johnson, The fate of excited states in jet-cooled aromatic molecules: Bifurcating pathways and very long-lived species from the S-1 excitation of phenylacetylene and benzonitrile, J. Phys. Chem. A, 112, 1195-1201 (2008).

Z. Wang, Y. Kim, G. E. Hall and T. J. Sears, State mixing and predissociation in the c-a band system of singlet methylene studied by optical-optical double resonance, J. Phys. Chem. A, 112, 9248-9254 (2008).

J. J. Harrison, J. M. Brown, J. Chen, T. Steimle and T. J. Sears, The Zeeman effect on lines in the (1,0) band of the F ⁴Δ – X ⁴Δ transition of the FeH radical, Astrophys. J. 679, 854-861 (2008).

H.-G. Yu, Spherical electron cloud hopping molecular dynamics simulation on dissociative recombination of protonated water, J. Phys. Chem. A, 113, 6555 (2009).

H.-G. Yu and J.S. Francisco, A theoretical study of the reaction of CH3 with HOCO radicals, J. Phys. Chem. A 113, 3844 (2009).

H.-G. Yu, A general rigorous quantum dynamics algorithm to calculate vibrational energy levels of pentaatomic molecules, J. Mol. Spectrosc. 256, 287 (2009).

S. H. Kable, S. R. Reid and T. J. Sears, The halocarbenes: Model systems for understanding the spectroscopy, dynamics and chemistry of carbenes, Int. Rev. Phys. Chem. 28, 435-480 (2009).

H.-G. Yu and J.S. Francisco, Ab initio and RRKM study of the reaction of ClO with HOCO radicals,  J. Phys. Chem. A, 113, 12932 (2009).

H.-G. Yu, Product branching ratios of the reaction of CO with H₃⁺ and H₂D⁺, Astrophys. J. Lett., 706, L52 (2009).

M. L. Hause, G. E. Hall, and T. J. Sears, Sub-Doppler laser absorption spectroscopy of the A ²Π_i − X ²Σ+ (1,0) band of CN. Measurement of the ¹⁴N hyperfine parameters in A ²Π_i CN. J. Molec. Spectrosc. 253, 122-128 (2009); Corrigendum 260, 138 (2010).

M. L. Hause, G. E. Hall, and T. J. Sears, Sub-Doppler Stark spectroscopy in the A-X (1,0) band of CN. J. Phys. Chem. A 113, 13342-13346 (2009).

J.S. Francisco, J.T. Muckerman, and H.-G. Yu, HOCO radical chemistry, Acc. Chem. Res. 43, 1519 (2010).

W.-Q. Han, Z. Liu and H.-G. Yu,  Synthesis and optical properties of GaN/ZnO solid soulution nanocrystals,  App. Phys. Lett., 96, 183112 (2010).

P. Sivakumar, C. P. McRaven, P. M. Rupasinghe, T. Zh. Yang, N. E. Shafer-Ray, G. E. Hall and T. J. Sears, Pseudo-continuous resonance-enhanced multiphoton ionization: application to the determination of the hyperfine constants of ²⁰⁸Pb¹⁹F, Mol. Phys. 108, 927-935 (2010).

G. Hancock, G. Richmond, G.A.D. Ritchie, S. Taylor, M.L. Costen and G.E. Hall, Frequency modulated circular dichroism spectroscopy:  application to ICN photolysis, Mol. Phys. 108, 1083-1095 (2010).

C.P. McRaven, P. Sivakumar, N.E. Shafer-Ray, Gregory E. Hall and Trevor J. Sears,  Spectroscopic constants of the known electronic states of lead monofluoride,  J. Molec. Spectrosc. 262, 89–92 (2010).

H.-F. Xu, P. M. Johnson and T. J. Sears, Effect of laser injection seeder on rotationally resolved spectra of benzonitrile , Chin. Phys. Lett. 27, 083301(3) (2010).

C.-H. Chang, G. Lopez, T. J. Sears and P. M. Johnson, Vibronic analysis of the S₁ – S₀ transition of phenyl acetylene using photoelectron imaging and spectral intensities derived from electronic structure calculations,  J. Phys. Chem. A 114, 8262-8270 (2010).

C.-H. Chang, G.E. Hall and T.J. Sears,  Sub-Doppler spectroscopy of mixed state levels in CH₂, J. Chem. Phys. 133, 144310 (2010).

H.-G. Yu, An optimal density functional theory method for GaN and ZnO,  Chem. Phys. Lett. 512, 231 (2011).

T.V. Tscherbul, H.-G. Yu, and A. Dalgarno, Sympathetic cooling of polyatomic molecules with S-state atoms in a magnetic trap, Phys. Rev. Lett., 106, 073201 (2011).

H.-G. Yu,  An ab initio molecular dynamics study of the roaming mechanism of the H₂ + HOC⁺ reaction,  Physica Scripta 84, 028104 (2011).

S.-Y. Du, T. Germann, J. Francisco, K. Peterson, H.-G. Yu, and J. Lyons, The kinetics study of the S + S₂ ® S₃ reaction by the Chaperon mechanism, J. Chem. Phys., 134, 154508 (2011).

W.-Q. Han, H.-G. Yu, Z. Liu  Convert graphene sheets to boron nitride and boron nitride-carbon sheets via a carbon-substitution reaction,  App. Phys. Lett., 98, 203112 (2011).

C.-H. Chang, J. Xin, T. Latsha, E. Otruba, Z. Wang, G.E. Hall and T.J. Sears, The CH₂ b ¹B₁ - a ¹A₁ band origin at 1.20μm, J. Phys. Chem. A 115, 9440-9446 (2011).

C.-H. Chang, Z. Wang, G.E. Hall, T.J. Sears and J. Xin, Transient laser absorption spectroscopy of CH₂ near 780 nm, J. Molec. Spectrosc. 267, 50-57 (2011).

C. P. McRaven, M. J. Cich, G. V. Lopez, T. J. Sears, D. Hurtmans and A. W. Mantz, Frequency comb-referenced measurements of self- and nitrogen-broadening in the ν₁ + ν₃ band of acetylene, J. Molec. Spectrosc. 266, 43-51 (2011).

L. D. Alphei, J.-U Grabow, A. N. Petrov, R. Mawhorter, B. Murphy, A. Baum, T. J. Sears, T. Zh. Yang, P. M. Rupasinghe, C. P. McRaven and N. E. Shafer-Ray, Precision spectroscopy of the ²⁰⁷Pb¹⁹F molecule: implications for measurement of P-odd and T-odd effects, , Phys. Rev. A 83 040501 (2011).

R. Mawhorter, B. Murphy, A. Baum, T. J. Sears, T. Zh. Yang, P. M. Rupasinghe, C.P. McRaven, N. E. Shafer-Ray, L.D. Alphei and J.-U. Grabow, Precise characterization of the ground X₁ state of ²⁰⁶Pb¹⁹F, ²⁰⁷Pb¹⁹F and ²⁰⁸Pb¹⁹F, Phys. Rev. A 84 022508(12) (2011).

M.H. Alexander, G.E. Hall and P.J. Dagdigian, The Approach to Equilibrium:  Detailed Balance and the Master Equation, J. Chem. Educ. 88 1538-1543 (2011).

H.-G. Yu and G. Nyman, The infrared and UV-visible spectra of polycyclic aromatic hydrocarbons containing (5,7)-member ring defects: A theoretical study,  Astrophys. J. 751, 3 (2012).

P.P Dholabhai and H.-G. Yu, Exploring the ring opening pathways in the reaction of morpholinyl radicals with oxygen molecule, , J. Phys. Chem. A, 116, 7123 (2012).

T.V. Tscherbul, T.A. Grinev, H.-G. Yu, A. Dalgarno, J. Klos, L. Ma and M.H. Alexander, Cold collisions of polyatomic molecular radicals with S-state atoms in a magnetic field: An ab initio study of He + CH₂(X³B₁), ,  J. Chem. Phys. 137, 104302 (2012).

M.J. Cich, C.P. McRaven, G.V. Lopez, T.J. Sears, D. Hurtmans and A.W. Mantz, Temperature-dependent pressure broadened  line shape measurements of self- and nitrogen-broadening in the ν₁ + ν₃ band of acetylene,  Appl. Phys. B. 109, 373-384 (2012).

G.V. Lopez, C.-H. Chang, P. M. Johnson, G.E. Hall, T. J. Sears, B. Markiewicz, M. Milan and A. Teslja, What is the best DFT function for vibronic calculations?  A comparison of the calculated vibronic structure of the S₁ – S₀ transition of phenylacetylene with accurate experimental band intensities,  J. Phys. Chem .A 116, 6750-6758 (2012).

V.V. Goncharov and G.E. Hall,  Broadband laser enhanced dual-beam interferometry, Optics Letters 37 2406-2408 (2012).

D. Forthomme, C.P. McRaven, G.E. Hall, and T.J. Sears, Hyperfine structures in the v=1-0 vibrational band of the B³Π_g – A³Σ⁺_u of N₂  J. Molec. Spectrosc. 282, 50-55 (2012).

G. Nyman and H.-G. Yu,  Quantum approaches to polyatomic reaction dynamics,  Int. Rev. Phys. Chem., 32, 000 (2013).

P.P Dholabhai and H.-G. Yu, Electronic structure and quantum dynamics of photoinitiated dissociation of O₂ on rutile TiO₂ nanocluster,  J. Chem. Phys., 138, 194705 (2013).

D. Forthomme, C.P. McRaven, T.J. Sears, and G.E. Hall, Argon-induced pressure broadening, shifting and narrowing in the CN A²Π – X²Σ⁺ (1-0) band, J. Phys. Chem. A, ASAP (2013).  DOI:10.1021/jp4030359

Last Modified: September 6, 2013
Please forward all questions about this site to: Mahendra Kahanda