Hua Guo - Publications

Affiliations: 
University of New Mexico, Albuquerque, NM, United States 
Area:
Theoretical and computational chemistry

496 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Yang D, Liu L, Xie D, Guo H. Full-dimensional quantum studies of vibrational energy transfer dynamics between HO and Ar: theory assessing experiment. Physical Chemistry Chemical Physics : Pccp. 24: 13542-13549. PMID 35634902 DOI: 10.1039/d2cp01230h  0.352
2022 Han S, de Oliveira-Filho AGS, Shu Y, Truhlar DG, Guo H. Semiclassical Trajectory Studies of Reactive and Nonreactive Scattering of OH(A 2S+) by H2 Based on an Improved Full-Dimensional Ab Initio Diabatic Potential Energy Matrix. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 35179813 DOI: 10.1002/cphc.202200039  0.303
2022 Chen Q, Zhang S, Hu X, Xie D, Guo H. Reaction Pathway Control via Reactant Vibrational Excitation and Impact on Product Vibrational Distributions: The O + HO → OH + O Atmospheric Reaction. The Journal of Physical Chemistry Letters. 13: 1872-1878. PMID 35175051 DOI: 10.1021/acs.jpclett.2c00053  0.597
2022 Yang D, Xie D, Guo H. Stereodynamical Control of Cold Collisions of Polyatomic Molecules with Atoms. The Journal of Physical Chemistry Letters. 13: 1777-1784. PMID 35167302 DOI: 10.1021/acs.jpclett.2c00187  0.568
2021 Lu D, Chen J, Guo H, Li J. Vibrational energy pooling collisions between asymmetric stretching excited CO: a quasi-classical trajectory study on an accurate full-dimensional potential energy surface. Physical Chemistry Chemical Physics : Pccp. PMID 34671798 DOI: 10.1039/d1cp03687d  0.38
2021 Zhao B, Han S, Malbon CL, Manthe U, Yarkony DR, Guo H. Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(AΣ) by H. Nature Chemistry. PMID 34373597 DOI: 10.1038/s41557-021-00730-1  0.662
2021 Yang D, Xie D, Guo H. A Time-Independent Quantum Approach to Ro-vibrationally Inelastic Scattering between Atoms and Triatomic Molecules. The Journal of Physical Chemistry. A. PMID 34342998 DOI: 10.1021/acs.jpca.1c05237  0.567
2021 Huang J, Yang D, Zuo J, Hu X, Xie D, Guo H. Full-Dimensional Global Potential Energy Surface for the KRb + KRb → KRb* → K + Rb Reaction with Accurate Long-Range Interactions and Quantum Statistical Calculation of the Product State Distribution under Ultracold Conditions. The Journal of Physical Chemistry. A. PMID 34251201 DOI: 10.1021/acs.jpca.1c04506  0.621
2021 Han S, Sun G, Zheng X, Song Y, Dawes R, Xie D, Zhang J, Guo H. Rotational Modulation of ″-State Photodissociation of HCO via Renner-Teller Nonadiabatic Transitions. The Journal of Physical Chemistry Letters. 6582-6588. PMID 34242507 DOI: 10.1021/acs.jpclett.1c01932  0.583
2021 Liu Y, Hu MG, Nichols MA, Yang D, Xie D, Guo H, Ni KK. Precision test of statistical dynamics with state-to-state ultracold chemistry. Nature. 593: 379-384. PMID 34012086 DOI: 10.1038/s41586-021-03459-6  0.609
2021 Morita M, Zuo J, Guo H, Balakrishnan N. Rainbow scattering in rotationally inelastic collisions of HCl and H. The Journal of Chemical Physics. 154: 104304. PMID 33722024 DOI: 10.1063/5.0043658  0.318
2021 Chen Q, Hu X, Guo H, Xie D. Insights into the Formation of Hydroxyl Radicals with Nonthermal Vibrational Excitation in the Meinel Airglow. The Journal of Physical Chemistry Letters. 1822-1828. PMID 33577325 DOI: 10.1021/acs.jpclett.1c00159  0.648
2021 Chen Q, Hu X, Guo H, Xie D. Theoretical H + O rate coefficients from ring polymer molecular dynamics on an accurate global potential energy surface: assessing experimental uncertainties. Physical Chemistry Chemical Physics : Pccp. PMID 33506830 DOI: 10.1039/d0cp05771a  0.618
2021 Nandi A, Zhang P, Chen J, Guo H, Bowman JM. Quasiclassical simulations based on cluster models reveal vibration-facilitated roaming in the isomerization of CO adsorbed on NaCl. Nature Chemistry. PMID 33462381 DOI: 10.1038/s41557-020-00612-y  0.39
2020 Zuo J, Guo H. Time-independent quantum theory on vibrational inelastic scattering between atoms and open-shell diatomic molecules: Applications to NO + Ar and NO + H scattering. The Journal of Chemical Physics. 153: 144306. PMID 33086802 DOI: 10.1063/5.0026637  0.3
2020 Li J, Zhao B, Xie D, Guo H. Advances and New Challenges to Bimolecular Reaction Dynamics Theory. The Journal of Physical Chemistry Letters. PMID 32970441 DOI: 10.1021/acs.jpclett.0c02501  0.611
2020 Borodin D, Rahinov I, Shirhatti PR, Huang M, Kandratsenka A, Auerbach DJ, Zhong T, Guo H, Schwarzer D, Kitsopoulos TN, Wodtke AM. Following the microscopic pathway to adsorption through chemisorption and physisorption wells. Science (New York, N.Y.). 369: 1461-1465. PMID 32943520 DOI: 10.1126/Science.Abc9581  0.379
2020 Wang L, Wu Z, Lu B, Eckhardt AK, Schreiner PR, Trabelsi T, Francisco JS, Yao Q, Xie C, Guo H, Zeng X. Spectroscopic identification of the •SSNO isomers. The Journal of Chemical Physics. 153: 094303. PMID 32891090 DOI: 10.1063/5.0020669  0.311
2020 Han S, Gunthardt CE, Dawes R, Xie D, North SW, Guo H. Origin of the "odd" behavior in the ultraviolet photochemistry of ozone. Proceedings of the National Academy of Sciences of the United States of America. PMID 32817468 DOI: 10.1073/Pnas.2006070117  0.615
2020 Chen J, Li J, Bowman JM, Guo H. Energy transfer between vibrationally excited carbon monoxide based on a highly accurate six-dimensional potential energy surface. The Journal of Chemical Physics. 153: 054310. PMID 32770901 DOI: 10.1063/5.0015101  0.457
2020 Zuo J, Chen Q, Hu X, Guo H, Xie D. Theoretical Investigations of Rate Coefficients for H+O and HO+O Reactions on a Full-Dimensional Potential Energy Surface. The Journal of Physical Chemistry. A. PMID 32686427 DOI: 10.1021/Acs.Jpca.0C04321  0.626
2020 Wu Q, Zhou L, Schatz GC, Zhang Y, Guo H. Mechanistic Insights into Photo-catalyzed H2 Dissociation on Au Clusters. Journal of the American Chemical Society. PMID 32615759 DOI: 10.1021/Jacs.0C04491  0.727
2020 Yang D, Huang J, Hu X, Xie D, Guo H. Statistical quantum mechanical approach to diatom-diatom capture dynamics and application to ultracold KRb + KRb reaction. The Journal of Chemical Physics. 152: 241103. PMID 32610944 DOI: 10.1063/5.0014805  0.637
2020 Li J, Varga Z, Truhlar DG, Guo H. Many-Body Permutationally-Invariant-Polynomial Neural-Network Potential Energy Surface for N. Journal of Chemical Theory and Computation. PMID 32610014 DOI: 10.1021/Acs.Jctc.0C00430  0.344
2020 Malbon CL, Zhao B, Guo H, Yarkony DR. On the nonadiabatic collisional quenching of OH(A) by H: a four coupled quasi-diabatic state description. Physical Chemistry Chemical Physics : Pccp. PMID 32538422 DOI: 10.1039/D0Cp01754J  0.495
2020 Jiang B, Li J, Guo H. High-Fidelity Potential Energy Surfaces for Gas Phase and Gas-Surface Scattering Processes from Machine Learning. The Journal of Physical Chemistry Letters. PMID 32517472 DOI: 10.1021/Acs.Jpclett.0C00989  0.351
2020 An F, Chen J, Hu X, Guo H, Xie D. Nonadiabatic Electronic Energy Transfer in Chemical Oxygen-Iodine Laser: Powered by Derivative Coupling or Spin-Orbit Coupling? The Journal of Physical Chemistry Letters. PMID 32407092 DOI: 10.1021/Acs.Jpclett.0C01278  0.605
2020 Amarasinghe C, Li H, Perera CA, Besemer M, Zuo J, Xie C, van der Avoird A, Groenenboom GC, Guo H, Kłos J, Suits AG. State-to-state scattering of highly vibrationally excited NO at broadly tunable energies. Nature Chemistry. PMID 32393824 DOI: 10.1038/S41557-020-0466-8  0.442
2020 Yang D, Zuo J, Huang J, Hu X, Dawes R, Xie D, Guo H. A Global Full-Dimensional Potential Energy Surface for the KRb Complex and Its Lifetime. The Journal of Physical Chemistry Letters. PMID 32163714 DOI: 10.1021/Acs.Jpclett.0C00518  0.61
2020 Li J, Xie C, Guo H. Correction: Kinetics and dynamics of the C(P) + HO reaction on a full-dimensional accurate triplet state potential energy surface. Physical Chemistry Chemical Physics : Pccp. PMID 32030389 DOI: 10.1039/d0cp90032j  0.335
2020 Liu Y, Song H, Xie D, Li J, Guo H. Mode Specificity in the OH + HO2 → H2O + O2 Reaction: Enhancement of Reactivity by Exciting a Spectator Mode. Journal of the American Chemical Society. PMID 32011872 DOI: 10.1021/Jacs.9B12467  0.656
2020 Zhou L, Wang Y, Guo H. Dynamics studies of diglycine scattering from highly oriented pyrolytic graphite Chinese Journal of Chemical Physics. 33: 196-202. DOI: 10.1063/1674-0068/Cjcp2001013  0.395
2020 Cueto Md, Zhou X, Zhou L, Zhang Y, Jiang B, Guo H. New Perspectives on CO2–Pt(111) Interaction with a High-Dimensional Neural Network Potential Energy Surface Journal of Physical Chemistry C. 124: 5174-5181. DOI: 10.1021/Acs.Jpcc.9B10883  0.317
2020 Chen J, Hariharan S, Meyer J, Guo H. Potential Energy Landscape of CO Adsorbates on NaCl(100) and Implications in Isomerization of Vibrationally Excited CO Journal of Physical Chemistry C. 124: 19146-19156. DOI: 10.1021/Acs.Jpcc.0C05985  0.418
2019 Lu D, Li J, Guo H. Stereodynamical control of product branching in multi-channel barrierless hydrogen abstraction of CHOH by F. Chemical Science. 10: 7994-8001. PMID 31853354 DOI: 10.1039/C9Sc02445J  0.414
2019 Xie C, Zhao B, Malbon CL, Yarkony DR, Xie D, Guo H. Insights into the Mechanism of Nonadiabatic Photodissociation from Product Vibrational Distributions. The Remarkable Case of Phenol. The Journal of Physical Chemistry Letters. PMID 31821757 DOI: 10.1021/Acs.Jpclett.9B03407  0.632
2019 Meyer J, Carrascosa E, Michaelsen T, Bastian B, Li A, Guo H, Wester R. Unexpected indirect dynamics in base-induced elimination. Journal of the American Chemical Society. PMID 31782654 DOI: 10.1021/Jacs.9B10575  0.437
2019 Guan Y, Guo H, Yarkony DR. Extending the Representation of Multistate Coupled Potential Energy Surfaces to Include Properties Operators Using Neural Networks: Application to the 1,2 States of Ammonia. Journal of Chemical Theory and Computation. PMID 31743017 DOI: 10.1021/Acs.Jctc.9B00898  0.393
2019 Yang D, Huang J, Hu X, Guo H, Xie D. Breakdown of energy transfer gap laws revealed by full-dimensional quantum scattering between HF molecules. Nature Communications. 10: 4658. PMID 31604950 DOI: 10.1038/S41467-019-12691-8  0.663
2019 Zhou Z, Wu Q, Wang S, Huang YT, Guo H, Feng SP, Chan PKL. Field-Effect Transistors Based on 2D Organic Semiconductors Developed by a Hybrid Deposition Method. Advanced Science (Weinheim, Baden-Wurttemberg, Germany). 6: 1900775. PMID 31592413 DOI: 10.1002/Advs.201900775  0.621
2019 Jambrina PG, Croft JFE, Guo H, Brouard M, Balakrishnan N, Aoiz FJ. Stereodynamical Control of a Quantum Scattering Resonance in Cold Molecular Collisions. Physical Review Letters. 123: 043401. PMID 31491255 DOI: 10.1103/Physrevlett.123.043401  0.338
2019 Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, ... ... Guo H, et al. The Periodic Table. The Journal of Physical Chemistry. A. 123: 5837-5848. PMID 31315402 DOI: 10.1021/Acs.Jpca.9B03461  0.349
2019 Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, ... ... Guo H, et al. The Periodic Table. The Journal of Physical Chemistry. B. 123: 5973-5984. PMID 31315401 DOI: 10.1021/Acs.Jpcb.9B03463  0.349
2019 Yao Q, Morita M, Xie C, Balakrishnan N, Guo H. Globally Accurate Full-Dimensional Potential Energy Surface for H + HCl Inelastic Scattering. The Journal of Physical Chemistry. A. PMID 31268323 DOI: 10.1021/Acs.Jpca.9B05958  0.443
2019 Hu X, Zuo J, Xie C, Dawes R, Guo H, Xie D. An ab initio based full-dimensional potential energy surface for OH + O ⇄ HO and low-lying vibrational levels of HO. Physical Chemistry Chemical Physics : Pccp. PMID 31210189 DOI: 10.1039/C9Cp02206F  0.657
2019 Guan Y, Guo H, Yarkony DR. Neural network based quasi-diabatic Hamiltonians with symmetry adaptation and a correct description of conical intersections. The Journal of Chemical Physics. 150: 214101. PMID 31176323 DOI: 10.1063/1.5099106  0.342
2019 Yao Q, Xie C, Guo H. Competition between Proton Transfer and Proton Isomerization in the N + HOC Reaction on An Ab Initio Based Global Potential Energy Surface. The Journal of Physical Chemistry. A. PMID 31146531 DOI: 10.1021/Acs.Jpca.9B04115  0.427
2019 Benitez Y, Lu D, Lunny KG, Li J, Guo H, Continetti RE. Photoelectron-Photofragment Coincidence Studies on the Dissociation Dynamics of the OH-CH Complex. The Journal of Physical Chemistry. A. PMID 31145616 DOI: 10.1021/Acs.Jpca.9B02441  0.397
2019 Wang Y, Xie C, Guo H, Yarkony DR. A Quasi-Diabatic Representation of the 1,2A States of Methylamine. The Journal of Physical Chemistry. A. PMID 31141362 DOI: 10.1021/Acs.Jpca.9B03801  0.419
2019 Jiang B, Guo H. Dynamics in reactions on metal surfaces: A theoretical perspective. The Journal of Chemical Physics. 150: 180901. PMID 31091904 DOI: 10.1063/1.5096869  0.45
2019 Owen CJ, Keyes NR, Xie C, Guo H, Armentrout PB. Bond dissociation energy of Au: A guided ion beam and theoretical investigation. The Journal of Chemical Physics. 150: 174305. PMID 31067891 DOI: 10.1063/1.5092957  0.399
2019 Amarasinghe C, Li H, Perera C, Besemer M, van der Avoird A, Groenenboom GC, Xie C, Guo H, Suits AG. Differential Cross Sections for State-to-State Collisions of NO(v=10) in Near-Copropagating Beams. The Journal of Physical Chemistry Letters. PMID 31021645 DOI: 10.1021/Acs.Jpclett.9B00847  0.365
2019 Chang J, Guo L, Wang R, Mou J, Ren H, Ma J, Guo H. Absorption Spectra of Acetylene, Vinylidene, and Their Deuterated Isotopologues on Ab Initio Potential Energy and Dipole Moment Surfaces. The Journal of Physical Chemistry. A. PMID 31010288 DOI: 10.1021/Acs.Jpca.9B02662  0.404
2019 Kumar P, Kłos J, Poirier B, Alexander MH, Guo H. Accurate characterization of the lowest triplet potential energy surface of SO with a coupled cluster method. The Journal of Chemical Physics. 150: 144303. PMID 30981276 DOI: 10.1063/1.5088959  0.457
2019 Zhou L, Kandratsenka A, Campbell CT, Wodtke A, Guo H. Origin of Thermal and Hyperthermal CO2 from CO Oxidation on Platinum Surfaces: The Role of Post-Transition-State Dynamics, Active Sites, and Chemisorbed CO2. Angewandte Chemie (International Ed. in English). PMID 30861588 DOI: 10.1002/Anie.201900565  0.352
2019 Al Taleb A, Anemone G, Zhou L, Guo H, Farias D. Diffraction of CH from a Metal Surface. The Journal of Physical Chemistry Letters. PMID 30855971 DOI: 10.1021/Acs.Jpclett.9B00158  0.397
2019 Maurer RJ, Zhang Y, Guo H, Jiang B. Hot electron effects during reactive scattering of H from Ag(111): assessing the sensitivity to initial conditions, coupling magnitude, and electronic temperature. Faraday Discussions. PMID 30810552 DOI: 10.1039/C8Fd00140E  0.371
2019 Xie C, Malbon CL, Xie D, Yarkony DR, Guo H. Nonadiabatic Dynamics in Photodissociation of Hydroxymethyl in the 3A(3p ) Rydberg State: A Nine-Dimensional Quantum Study. The Journal of Physical Chemistry. A. PMID 30789267 DOI: 10.1021/Acs.Jpca.8B12184  0.637
2019 Zhang Y, Maurer RJ, Guo H, Jiang B. Hot-electron effects during reactive scattering of H from Ag(111): the interplay between mode-specific electronic friction and the potential energy landscape. Chemical Science. 10: 1089-1097. PMID 30774906 DOI: 10.1039/C8Sc03955K  0.434
2019 Füchsel G, Zhou X, Jiang B, Juaristi JI, Alducin M, Guo H, Kroes GJ. Reactive and Nonreactive Scattering of HCl from Au(111): An Ab Initio Molecular Dynamics Study. The Journal of Physical Chemistry. C, Nanomaterials and Interfaces. 123: 2287-2299. PMID 30740194 DOI: 10.1021/Acs.Jpcc.8B10686  0.477
2019 Guo L, Li J, Ma J, Guo H. Quantum dynamical investigation of product state distributions of the F + CHOH → HF + CHO reaction via photodetachment of the F(HOCH) anion. The Journal of Chemical Physics. 150: 044301. PMID 30709270 DOI: 10.1063/1.5082274  0.444
2019 Xie C, Malbon CL, Guo H, Yarkony DR. Up to a Sign. The Insidious Effects of Energetically Inaccessible Conical Intersections on Unimolecular Reactions. Accounts of Chemical Research. PMID 30707546 DOI: 10.1021/Acs.Accounts.8B00571  0.428
2019 An F, Han S, Hu X, Xie D, Guo H. First-principles dynamics of collisional intersystem crossing: resonance enhanced quenching of C(D) by N. Physical Chemistry Chemical Physics : Pccp. PMID 30667426 DOI: 10.1039/C8Cp07171C  0.625
2019 Chen GK, Xie C, Yang T, Li A, Suits AG, Hudson ER, Campbell WC, Guo H. Isotope-selective chemistry in the Be(S) + HOD → BeOD/BeOH + H/D reaction. Physical Chemistry Chemical Physics : Pccp. PMID 30620013 DOI: 10.1039/C8Cp06690F  0.428
2019 Han S, Zheng X, Ndengué S, Song Y, Dawes R, Xie D, Zhang J, Guo H. Dynamical interference in the vibronic bond breaking reaction of HCO. Science Advances. 5: eaau0582. PMID 30613767 DOI: 10.1126/Sciadv.Aau0582  0.667
2019 Zuo J, Chen Q, Hu X, Guo H, Xie D. Dissection of the multichannel reaction of acetylene with atomic oxygen: from the global potential energy surface to rate coefficients and branching dynamics. Physical Chemistry Chemical Physics : Pccp. PMID 30601503 DOI: 10.1039/C8Cp07084A  0.68
2019 Huang M, Zhou X, Zhang Y, Zhou L, Alducin M, Jiang B, Guo H. Adiabatic and nonadiabatic energy dissipation during scattering of vibrationally excited CO from Au(111) Physical Review B. 100. DOI: 10.1103/Physrevb.100.201407  0.308
2019 Lu D, Xie C, Li J, Guo H. Rate coefficients and branching ratio for multi-channel hydrogen abstractions from CH3OH by F Chinese Journal of Chemical Physics. 32: 84-88. DOI: 10.1063/1674-0068/Cjcp1811256  0.407
2019 Shuman NS, Ard SG, Sweeny BC, Pan H, Viggiano AA, Keyes NR, Guo H, Owen CJ, Armentrout PB. Au2+ cannot catalyze conversion of methane to ethene at low temperature Catalysis Science & Technology. 9: 2767-2780. DOI: 10.1039/C9Cy00523D  0.319
2019 Zhou X, Jiang B, Guo H. Corrections to “Dissociative Chemisorption of Methane on Stepped Ir(332) Surface: Density Functional Theory and Ab Initio Molecular Dynamics Studies” Journal of Physical Chemistry C. 123: 31298-31298. DOI: 10.1021/Acs.Jpcc.9B11255  0.342
2019 Zhou X, Jiang B, Guo H. Dissociative Chemisorption of Methane on Stepped Ir(332) Surface: Density Functional Theory and Ab Initio Molecular Dynamics Studies Journal of Physical Chemistry C. 123: 20893-20902. DOI: 10.1021/Acs.Jpcc.9B04651  0.407
2019 Cueto Md, Zhou X, Muzas AS, Díaz C, Martín F, Jiang B, Guo H. Quantum Stereodynamics of H2 Scattering from Co(0001): Influence of Reaction Channels The Journal of Physical Chemistry C. 123: 16223-16231. DOI: 10.1021/Acs.Jpcc.9B03470  0.372
2019 Schatz GC, McCoy AB, Shea J, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, ... ... Guo H, et al. The JPC Periodic Table The Journal of Physical Chemistry C. 123: 17063-17074. DOI: 10.1021/Acs.Jpcc.9B03462  0.349
2019 Wu Q, Zhou L, Guo H. Steric Effects in CO Oxidation on Pt(111) by Impinging Oxygen Atoms Lead to an Exclusive Hot Atom Mechanism The Journal of Physical Chemistry C. 123: 10509-10516. DOI: 10.1021/Acs.Jpcc.9B02615  0.675
2019 Murray VJ, Zhou L, Xu C, Wang Y, Guo H, Minton TK. Scattering Dynamics of Glycine, H2O, and CO2 on Highly Oriented Pyrolytic Graphite The Journal of Physical Chemistry C. 123: 3605-3621. DOI: 10.1021/Acs.Jpcc.8B11293  0.363
2019 Sweeny BC, Pan H, Ard SG, Shuman NS, Viggiano AA, Keyes N, Xie C, Guo H, Ushakov VG, Troe J. Mechanistic details of the MnO+ + H2/D2 reaction through temperature-dependent kinetics and statistical modeling International Journal of Mass Spectrometry. 435: 26-33. DOI: 10.1016/J.Ijms.2018.10.011  0.379
2019 Yarkony DR, Xie C, Zhu X, Wang Y, Malbon CL, Guo H. Diabatic and adiabatic representations: Electronic structure caveats Computational and Theoretical Chemistry. 1152: 41-52. DOI: 10.1016/J.Comptc.2019.01.020  0.368
2018 Guan Y, Zhang DH, Guo H, Yarkony DR. Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 A' states of LiFH. Physical Chemistry Chemical Physics : Pccp. PMID 30523350 DOI: 10.1039/C8Cp06598E  0.509
2018 Xie C, Zhu X, Yarkony DR, Guo H. Permutation invariant polynomial neural network approach to fitting potential energy surfaces. IV. Coupled diabatic potential energy matrices. The Journal of Chemical Physics. 149: 144107. PMID 30316273 DOI: 10.1063/1.5054310  0.37
2018 Croft JFE, Balakrishnan N, Huang M, Guo H. Unraveling the Stereodynamics of Cold Controlled HD-H_{2} Collisions. Physical Review Letters. 121: 113401. PMID 30265091 DOI: 10.1103/Physrevlett.121.113401  0.379
2018 Han S, Xie D, Guo H. A modified Gaussian Wave Packet Method for Calculating Initial State Wavefunctions in Photodissociation. Journal of Chemical Theory and Computation. PMID 30234984 DOI: 10.1021/Acs.Jctc.8B00771  0.597
2018 Wan Q, Wei F, Wang Y, Wang F, Zhou L, Lin S, Xie D, Guo H. Single atom detachment from Cu clusters, and diffusion and trapping on CeO(111): implications in Ostwald ripening and atomic redispersion. Nanoscale. PMID 30225476 DOI: 10.1039/C8Nr06232C  0.549
2018 Riley C, Zhou S, Kunwar D, De La Riva A, Peterson E, Payne R, Gao L, Lin S, Guo H, Datye A. Design of Effective Catalysts for Selective Alkyne Hydrogenation by Doping of Ceria with a Single-Atom Promotor. Journal of the American Chemical Society. PMID 30222338 DOI: 10.1021/Jacs.8B07789  0.318
2018 Feng Y, Zhou L, Wan Q, Lin S, Guo H. Selective hydrogenation of 1,3-butadiene catalyzed by a single Pd atom anchored on graphene: the importance of dynamics. Chemical Science. 9: 5890-5896. PMID 30079202 DOI: 10.1039/C8Sc00776D  0.31
2018 Hu X, Yang M, Xie D, Guo H. Vibrational enhancement in the dynamics of ammonia dissociative chemisorption on Ru(0001). The Journal of Chemical Physics. 149: 044703. PMID 30068212 DOI: 10.1063/1.5043517  0.661
2018 Zhou L, Jiang B, Alducin M, Guo H. Communication: Fingerprints of reaction mechanisms in product distributions: Eley-Rideal-type reactions between D and CD/Cu(111). The Journal of Chemical Physics. 149: 031101. PMID 30037244 DOI: 10.1063/1.5039749  0.362
2018 Ndengue SA, Dawes R, Gatti F, Guo H. The Influence of Renner-Teller Coupling between Electronic States on H+CO Inelastic Scattering. The Journal of Physical Chemistry. A. PMID 30005166 DOI: 10.1021/Acs.Jpca.8B05235  0.458
2018 Zhang Y, Nelson TR, Tretiak S, Guo H, Schatz GC. Plasmonic Hot-Carrier Mediated Tunable Photochemical Reactions. Acs Nano. PMID 30001116 DOI: 10.1021/Acsnano.8B03830  0.519
2018 Stei M, Carrascosa E, Dörfler A, Meyer J, Olasz B, Czakó G, Li A, Guo H, Wester R. Stretching vibration is a spectator in nucleophilic substitution. Science Advances. 4: eaas9544. PMID 29984305 DOI: 10.1126/Sciadv.Aas9544  0.419
2018 Kumar SS, Grussie F, Suleimanov YV, Guo H, Kreckel H. Low temperature rates for key steps of interstellar gas-phase water formation. Science Advances. 4: eaar3417. PMID 29942857 DOI: 10.1126/Sciadv.Aar3417  0.365
2018 Zhao B, Manthe U, Guo H. Fermi resonance controlled product branching in the H + HOD reaction. Physical Chemistry Chemical Physics : Pccp. PMID 29911229 DOI: 10.1039/C8Cp02279H  0.674
2018 Yang T, Li A, Chen GK, Xie C, Suits AG, Campbell WC, Guo H, Hudson ER. Optical Control of Reactions between Water and Laser-Cooled Be Ions. The Journal of Physical Chemistry Letters. PMID 29893569 DOI: 10.1021/Acs.Jpclett.8B01437  0.419
2018 Yin R, Zhang Y, Libisch F, Carter EA, Guo H, Jiang B. Dissociative Chemisorption of O2 on Al(111): Dynamics on A Correlated Wavefunction Based Potential Energy Surface. The Journal of Physical Chemistry Letters. PMID 29843512 DOI: 10.1021/Acs.Jpclett.8B01470  0.454
2018 Li J, Guo H. Thermal Rate Coefficients and Kinetic Isotope Effects for the Reaction OH + CH→ HO + CHon an Ab Initio Based Potential Energy Surface. The Journal of Physical Chemistry. A. PMID 29481084 DOI: 10.1021/Acs.Jpca.8B01201  0.472
2018 Caracciolo A, Lu D, Balucani N, Vanuzzo G, Stranges D, Wang X, Li J, Guo H, Casavecchia P. A Combined Experimental-Theoretical Study of the OH + CO → H + COReaction Dynamics. The Journal of Physical Chemistry Letters. PMID 29470075 DOI: 10.1021/Acs.Jpclett.7B03439  0.427
2018 Zhao H, Xie D, Guo H. Quantum dynamics of ClHOphotodetachment: Isotope effect and impact of anion vibrational excitation. The Journal of Chemical Physics. 148: 064305. PMID 29448793 DOI: 10.1063/1.5020270  0.659
2018 DeVine JA, Weichman ML, Xie C, Babin MC, Johnson MA, Ma J, Guo H, Neumark DM. Autodetachment from Vibrationally Excited Vinylidene Anions. The Journal of Physical Chemistry Letters. PMID 29438618 DOI: 10.1021/Acs.Jpclett.8B00144  0.425
2018 Xie C, Liu X, Sweeny BC, Miller TM, Ard SG, Shuman NS, Viggiano AA, Guo H. Probing the rate-determining region of the potential energy surface for a prototypical ion-molecule reaction. Philosophical Transactions. Series a, Mathematical, Physical, and Engineering Sciences. 376. PMID 29431688 DOI: 10.1098/Rsta.2017.0146  0.426
2018 Xie C, Guo H. Active vs. spectator modes in nonadiabatic photodissociation dynamics of the hydroxymethyl radical via the 22A(3s) Rydberg state. The Journal of Chemical Physics. 148: 044305. PMID 29390808 DOI: 10.1063/1.5017737  0.381
2018 Xie C, Malbon CL, Yarkony DR, Xie D, Guo H. Signatures of a Conical Intersection in Adiabatic Dissociation on the Ground Electronic State. Journal of the American Chemical Society. PMID 29356531 DOI: 10.1021/Jacs.7B11489  0.636
2018 Zhou L, Zhou X, Alducin M, Zhang L, Jiang B, Guo H. Ab initio molecular dynamics study of the Eley-Rideal reaction of H + Cl-Au(111) → HCl + Au(111): Impact of energy dissipation to surface phonons and electron-hole pairs. The Journal of Chemical Physics. 148: 014702. PMID 29306270 DOI: 10.1063/1.5016054  0.471
2018 Liu Q, Zhou X, Zhou L, Zhang Y, Luo X, Guo H, Jiang B. Constructing High-Dimensional Neural Network Potential Energy Surfaces for Gas–Surface Scattering and Reactions The Journal of Physical Chemistry C. 122: 1761-1769. DOI: 10.1021/Acs.Jpcc.7B12064  0.465
2018 Xie C, Liu X, Guo H. State-to-state quantum dynamics of the H + LiF → Li + HF reaction on an accurate ab initio potential energy surface Chemical Physics. 515: 427-433. DOI: 10.1016/J.Chemphys.2018.04.012  0.521
2018 Liu X, Xie C, Guo H. A new potential energy surface and state-to-state quantum dynamics of the Li  +  HF → H  +  LiF reaction Chemical Physics. 509: 66-71. DOI: 10.1016/J.Chemphys.2018.01.023  0.518
2017 Continetti RE, Guo H. Dynamics of transient species via anion photodetachment. Chemical Society Reviews. 46: 7650-7667. PMID 29188835 DOI: 10.1039/C7Cs00684E  0.466
2017 Zhao B, Sun Z, Guo H. State-to-state mode specificity in H + DOH(νOH = 1) → HD + OH(ν2 = 0) reaction: vibrational non-adiabaticity or local-mode excitation? Physical Chemistry Chemical Physics : Pccp. 20: 191-198. PMID 29184926 DOI: 10.1039/C7Cp07199J  0.536
2017 Xie C, Malbon C, Yarkony DR, Guo H. Nonadiabatic photodissociation dynamics of the hydroxymethyl radical via the 2(2)A(3s) Rydberg state: A four-dimensional quantum study. The Journal of Chemical Physics. 146: 224306. PMID 29166062 DOI: 10.1063/1.4985147  0.516
2017 Ray AW, Ma J, Otto R, Li J, Guo H, Continetti RE. Effects of vibrational excitation on the F + H2O → HF + OH reaction: dissociative photodetachment of overtone-excited [F-H-OH](). Chemical Science. 8: 7821-7833. PMID 29163919 DOI: 10.1039/C7Sc03364H  0.473
2017 Zhou X, Nattino F, Zhang Y, Chen J, Kroes GJ, Guo H, Jiang B. Dissociative chemisorption of methane on Ni(111) using a chemically accurate fifteen dimensional potential energy surface. Physical Chemistry Chemical Physics : Pccp. PMID 29115358 DOI: 10.1039/C7Cp05993K  0.435
2017 DeVine JA, Weichman ML, Laws B, Chang J, Babin MC, Balerdi G, Xie C, Malbon CL, Lineberger WC, Yarkony DR, Field RW, Gibson ST, Ma J, Guo H, Neumark DM. Encoding of vinylidene isomerization in its anion photoelectron spectrum. Science (New York, N.Y.). 358: 336-339. PMID 29051373 DOI: 10.1126/Science.Aao1905  0.456
2017 Thompson KM, Gao Y, Marshall P, Wang H, Zhou L, Li Y, Guo H. Experimental and theoretical studies of the reactions of ground-state sulfur atoms with hydrogen and deuterium. The Journal of Chemical Physics. 147: 134302. PMID 28987091 DOI: 10.1063/1.4991418  0.618
2017 Weichman ML, DeVine JA, Babin MC, Li J, Guo L, Ma J, Guo H, Neumark DM. Feshbach resonances in the exit channel of the F + CH3OH → HF + CH3O reaction observed using transition-state spectroscopy. Nature Chemistry. 9: 950-955. PMID 28937670 DOI: 10.1038/Nchem.2804  0.477
2017 Li J, Xie C, Guo H. Kinetics and dynamics of the C((3)P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface. Physical Chemistry Chemical Physics : Pccp. PMID 28825759 DOI: 10.1039/C7Cp04578F  0.498
2017 Xie C, Malbon CL, Yarkony DR, Guo H. Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics in polyatomic systems. The Journal of Chemical Physics. 147: 044109. PMID 28764350 DOI: 10.1063/1.4990002  0.339
2017 Ma YT, Ma X, Li A, Guo H, Yang L, Zhang J, Hase WL. Potential energy surface stationary points and dynamics of the F(-) + CH3I double inversion mechanism. Physical Chemistry Chemical Physics : Pccp. PMID 28726900 DOI: 10.1039/C7Cp02998E  0.457
2017 Maurer RJ, Jiang B, Guo H, Tully JC. Mode Specific Electronic Friction in Dissociative Chemisorption on Metal Surfaces: H_{2} on Ag(111). Physical Review Letters. 118: 256001. PMID 28696728 DOI: 10.1103/Physrevlett.118.256001  0.431
2017 Zuo J, Xie C, Guo H, Xie D. Accurate Determination of Tunneling Affected Rate Coefficients: Theory Aeesessing Experiment. The Journal of Physical Chemistry Letters. PMID 28685568 DOI: 10.1021/Acs.Jpclett.7B01296  0.653
2017 Song H, Li A, Yang M, Guo H. Competition between the H- and D-atom transfer channels in the H2O(+) + HD reaction: reduced-dimensional quantum and quasi-classical studies. Physical Chemistry Chemical Physics : Pccp. PMID 28650041 DOI: 10.1039/C7Cp02889J  0.487
2017 Zuo J, Li Y, Guo H, Xie D. Correction to "Rate Coefficients of the HCl + OH → Cl + H2O Reaction from Ring Polymer Molecular Dynamics". The Journal of Physical Chemistry. A. PMID 28636374 DOI: 10.1021/Acs.Jpca.7B05842  0.712
2017 Xie C, Jiang B, Klos J, Kumar P, Alexander MH, Poirier B, Guo H. Final State Resolved Quantum Predissociation Dynamics of SO2(C(∽1)B2) Isotopologues via a Crossing with a Singlet Repulsive State. The Journal of Physical Chemistry. A. PMID 28613867 DOI: 10.1021/Acs.Jpca.7B04629  0.476
2017 Shuman NS, Martinez O, Ard SG, Wiens JP, Keyes NR, Guo H, Viggiano AA. Surprising behaviors in the temperature dependent kinetics of diatomic interhalogens with anions and cations. The Journal of Chemical Physics. 146: 214307. PMID 28595394 DOI: 10.1063/1.4984303  0.371
2017 Ard SG, Shuman NS, Martinez O, Keyes NR, Viggiano AA, Guo H, Troe J. Temperature and Pressure Dependences of the Reactions of Fe(+) with Methyl Halides CH3X (X = Cl, Br, I): Experiments and Kinetic Modeling Results. The Journal of Physical Chemistry. A. PMID 28488864 DOI: 10.1021/Acs.Jpca.7B02415  0.406
2017 Hu X, Zhou Y, Jiang B, Guo H, Xie D. Dynamics of carbon monoxide dissociation on Co(112[combining macron]0). Physical Chemistry Chemical Physics : Pccp. PMID 28470284 DOI: 10.1039/C7Cp01697B  0.67
2017 Zhou L, Johnson R, Habteyes T, Guo H. Adsorption of methylene blue and its N-demethylated derivatives on the (111) face of coinage metals: The importance of dispersion interactions. The Journal of Chemical Physics. 146: 164701. PMID 28456202 DOI: 10.1063/1.4980167  0.544
2017 Jiang B, Kumar P, Kłos J, Alexander MH, Poirier B, Guo H. First-principles C band absorption spectra of SO2 and its isotopologues. The Journal of Chemical Physics. 146: 154305. PMID 28433016 DOI: 10.1063/1.4980124  0.416
2017 Xie C, Kendrick BK, Yarkony DR, Guo H. Constructive and Destructive Interferences in Nonadiabatic Tunneling via Conical Intersections. Journal of Chemical Theory and Computation. PMID 28362494 DOI: 10.1021/Acs.Jctc.7B00124  0.343
2017 Zuo J, Zhao B, Guo H, Xie D. A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H2O. Physical Chemistry Chemical Physics : Pccp. PMID 28327711 DOI: 10.1039/C7Cp00920H  0.69
2017 Kolb B, Marshall P, Zhao B, Jiang B, Guo H. Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes. The Journal of Physical Chemistry. A. PMID 28287725 DOI: 10.1021/Acs.Jpca.7B01182  0.515
2017 Bouhafs N, Lique F, Faure A, Bacmann A, Li J, Guo H. Rotational excitation of the interstellar NH2 radical by H2. The Journal of Chemical Physics. 146: 064309. PMID 28201883 DOI: 10.1063/1.4975324  0.446
2017 Kolb B, Luo X, Zhou X, Jiang B, Guo H. High-dimensional Atomistic Neural Network Potentials for Molecule-Surface Interactions: HCl Scattering from Au(111). The Journal of Physical Chemistry Letters. PMID 28102689 DOI: 10.1021/Acs.Jpclett.6B02994  0.391
2017 Kumar P, Jiang B, Guo H, Klos J, Alexander MH, Poirier B. Photoabsorption Assignments for the ˜C (1)B2 ← ˜X (1)A1 Vibronic Transitions of SO2, Using New Ab Initio Potential Energy and Transition Dipole Surfaces. The Journal of Physical Chemistry. A. PMID 28068096 DOI: 10.1021/Acs.Jpca.6B12958  0.418
2017 Le Gal R, Xie C, Herbst E, Talbi D, Guo H, Muller S. The ortho-to-para ratio of H2Cl+: Quasi-classical trajectory calculations and new simulations in light of new observations Astronomy & Astrophysics. 608: A96. DOI: 10.1051/0004-6361/201731566  0.387
2017 Thomas AK, Johnson R, Stein BW, Kirk ML, Guo H, Grey JK. Charge Transfer Doping Induced Conformational Ordering of a Non-Crystalline Conjugated Polymer The Journal of Physical Chemistry C. 121: 23817-23826. DOI: 10.1021/Acs.Jpcc.7B08773  0.555
2017 Zhou X, Kolb B, Luo X, Guo H, Jiang B. Ab Initio Molecular Dynamics Study of Dissociative Chemisorption and Scattering of CO2 on Ni(100): Reactivity, Energy Transfer, Steering Dynamics, and Lattice Effects The Journal of Physical Chemistry C. 121: 5594-5602. DOI: 10.1021/Acs.Jpcc.6B12686  0.415
2017 Xie C, Guo H. Photodissociation of phenol via nonadiabatic tunneling: Comparison of two ab initio based potential energy surfaces Chemical Physics Letters. 683: 222-227. DOI: 10.1016/J.Cplett.2017.02.026  0.46
2017 Zhao B, Guo H. State-to-state quantum reactive scattering in four-atom systems Wiley Interdisciplinary Reviews: Computational Molecular Science. 7: e1301. DOI: 10.1002/Wcms.1301  0.501
2016 Guo H, Liu K. Control of chemical reactivity by transition-state and beyond. Chemical Science. 7: 3992-4003. PMID 30155041 DOI: 10.1039/C6Sc01066K  0.437
2016 Malbon CL, Zhu X, Guo H, Yarkony DR. On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data. The Journal of Chemical Physics. 145: 234111. PMID 28010097 DOI: 10.1063/1.4971369  0.387
2016 DeVine JA, Weichman ML, Zhou X, Ma J, Jiang B, Guo H, Neumark DM. Non-Adiabatic Effects on Excited States of Vinylidene Observed with Slow Photoelectron Velocity-Map Imaging. Journal of the American Chemical Society. PMID 27936652 DOI: 10.1021/Jacs.6B10233  0.395
2016 Zhao B, Sun Z, Guo H. A reactant-coordinate-based approach to state-to-state differential cross sections for tetratomic reactions. The Journal of Chemical Physics. 145: 184106. PMID 27846704 DOI: 10.1063/1.4966966  0.5
2016 Han H, Alday B, Shuman NS, Wiens JP, Troe J, Viggiano AA, Guo H. Calculations of the active mode and energetic barrier to electron attachment to CF3 and comparison with kinetic modeling of experimental results. Physical Chemistry Chemical Physics : Pccp. PMID 27808307 DOI: 10.1039/C6Cp05867A  0.392
2016 Zhao B, Sun Z, Guo H. State-to-state differential cross sections for D2 + OH → D + DOH reaction: Influence of vibrational excitation of OH reactant. The Journal of Chemical Physics. 145: 134308. PMID 27782444 DOI: 10.1063/1.4964322  0.52
2016 Song H, Yang M, Guo H. Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 → H2 + NH2 reaction. The Journal of Chemical Physics. 145: 131101. PMID 27782421 DOI: 10.1063/1.4963286  0.445
2016 Li J, Dawes R, Guo H. An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H2O2. Physical Chemistry Chemical Physics : Pccp. PMID 27757464 DOI: 10.1039/C6Cp06232F  0.465
2016 Guo H, Yarkony DR. Accurate nonadiabatic dynamics. Physical Chemistry Chemical Physics : Pccp. 18: 26335-26352. PMID 27711605 DOI: 10.1039/C6Cp05553B  0.384
2016 Suleimanov YV, Aoiz FJ, Guo H. Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Theory and Practical Applications. The Journal of Physical Chemistry. A. PMID 27627634 DOI: 10.1021/Acs.Jpca.6B07140  0.367
2016 Song H, Li A, Guo H, Xu Y, Xiong B, Chang YC, Ng CY. Comparison of experimental and theoretical quantum-state-selected integral cross-sections for the H2O(+) + H2 (D2) reactions in the collision energy range of 0.04-10.00 eV. Physical Chemistry Chemical Physics : Pccp. 18: 22509-22515. PMID 27508462 DOI: 10.1039/C6Cp04598G  0.475
2016 Wang Y, Song H, Szabo I, Czako G, Guo H, Yang M. Mode Specific SN2 Reaction Dynamics. The Journal of Physical Chemistry Letters. PMID 27505286 DOI: 10.1021/Acs.Jpclett.6B01457  0.484
2016 Xie C, Jiang B, Yang M, Guo H. State-to-state Mode Specificity in F + CHD3 → HF/DF + CD3/CHD2 Reaction. The Journal of Physical Chemistry. A. PMID 27486789 DOI: 10.1021/Acs.Jpca.6B06450  0.41
2016 Luo X, Jiang B, Juaristi JI, Alducin M, Guo H. Electron-hole pair effects in methane dissociative chemisorption on Ni(111). The Journal of Chemical Physics. 145: 044704. PMID 27475383 DOI: 10.1063/1.4959288  0.431
2016 Jiang B, Guo H. Towards an accurate specific reaction parameter density functional for water dissociation on Ni(111): RPBE versus PW91. Physical Chemistry Chemical Physics : Pccp. PMID 27436348 DOI: 10.1039/C6Cp03707K  0.434
2016 Kolb B, Guo H. Communication: Energy transfer and reaction dynamics for DCl scattering on Au(111): An ab initio molecular dynamics study. The Journal of Chemical Physics. 145: 011102. PMID 27394092 DOI: 10.1063/1.4956453  0.418
2016 Hu Q, Song H, Johnson CJ, Li J, Guo H, Continetti RE. Imaging a multidimensional multichannel potential energy surface: Photodetachment of H(-)(NH3) and NH4 (.). The Journal of Chemical Physics. 144: 244311. PMID 27369519 DOI: 10.1063/1.4954187  0.478
2016 Ndengué SA, Dawes R, Guo H. A new set of potential energy surfaces for HCO: Influence of Renner-Teller coupling on the bound and resonance vibrational states. The Journal of Chemical Physics. 144: 244301. PMID 27369509 DOI: 10.1063/1.4954374  0.449
2016 Kolb B, Zhao B, Li J, Jiang B, Guo H. Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks. The Journal of Chemical Physics. 144: 224103. PMID 27305992 DOI: 10.1063/1.4953560  0.497
2016 Xie C, Ma J, Zhu X, Yarkony DR, Xie D, Guo H. Nonadiabatic Tunneling in Photodissociation of Phenol. Journal of the American Chemical Society. PMID 27280865 DOI: 10.1021/Jacs.6B03288  0.67
2016 Zhao B, Sun Z, Guo H. State-to-state mode selectivity in the HD + OH reaction: Perspectives from two product channels. The Journal of Chemical Physics. 144: 214303. PMID 27276953 DOI: 10.1063/1.4952764  0.529
2016 Kłos J, Alexander MH, Kumar P, Poirier B, Jiang B, Guo H. Publisher's Note: "New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X̃(1)A1 and excited C̃(1)B2(2(1)A(')) states of SO2" [J. Chem. Phys. 144, 174301 (2016)]. The Journal of Chemical Physics. 144: 209901. PMID 27250334 DOI: 10.1063/1.4951737  0.421
2016 Ard SG, Johnson RS, Martinez O, Shuman NS, Guo H, Troe J, Viggiano AA. Analysis of the Pressure and Temperature Dependence of the Complex-Forming Bimolecular Reaction CH3OCH3 + Fe(.) The Journal of Physical Chemistry. A. PMID 27228310 DOI: 10.1021/Acs.Jpca.6B01125  0.616
2016 Kłos J, Alexander MH, Kumar P, Poirier B, Jiang B, Guo H. New ab initio adiabatic potential energy surfaces and bound state calculations for the singlet ground X̃(1)A1 and excited C̃(1)B2(2(1)A(')) states of SO2. The Journal of Chemical Physics. 144: 174301. PMID 27155634 DOI: 10.1063/1.4947526  0.449
2016 Qi J, Song H, Yang M, Palma J, Manthe U, Guo H. Communication: Mode specific quantum dynamics of the F + CHD3 → HF + CD3 reaction. The Journal of Chemical Physics. 144: 171101. PMID 27155615 DOI: 10.1063/1.4948547  0.672
2016 Zuo J, Li Y, Guo H, Xie D. Rate Coefficients of the HCl + OH → Cl + H2O Reaction From Ring Polymer Molecular Dynamics. The Journal of Physical Chemistry. A. PMID 27149243 DOI: 10.1021/Acs.Jpca.6B03488  0.749
2016 Jiang B, Song H, Yang M, Guo H. Quantum dynamics of water dissociative chemisorption on rigid Ni(111): An approximate nine-dimensional treatment. The Journal of Chemical Physics. 144: 164706. PMID 27131562 DOI: 10.1063/1.4947492  0.436
2016 Song H, Lu Y, Li J, Yang M, Guo H. Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface. The Journal of Chemical Physics. 144: 164303. PMID 27131546 DOI: 10.1063/1.4947252  0.494
2016 Moradi CP, Xie C, Kaufmann M, Guo H, Douberly GE. Two-center three-electron bonding in ClNH3 revealed via helium droplet infrared laser Stark spectroscopy: Entrance channel complex along the Cl + NH3 → ClNH2 + H reaction. The Journal of Chemical Physics. 144: 164301. PMID 27131544 DOI: 10.1063/1.4947089  0.368
2016 Lahankar SA, Zhang J, Minton TK, Guo H, Lendvay G. Dynamics of the O-Atom Exchange Reaction (16)O((3)P) + (18)O(18)O((3)Σg(-)) → (16)O(18)O((3)Σg(-)) + (18)O((3)P) at Hyperthermal Energies. The Journal of Physical Chemistry. A. PMID 27043455 DOI: 10.1021/Acs.Jpca.6B01855  0.341
2016 Yu HG, Han H, Guo H. Full-Dimensional Quantum Calculations of Vibrational Levels of NH4(+) and Isotopomers on An Accurate Ab Initio Potential Energy Surface. The Journal of Physical Chemistry. A. PMID 27023376 DOI: 10.1021/Acs.Jpca.6B01946  0.445
2016 Zhang DH, Guo H. Recent Advances in Quantum Dynamics of Bimolecular Reactions. Annual Review of Physical Chemistry. PMID 26980305 DOI: 10.1146/Annurev-Physchem-040215-112016  0.544
2016 Jiang B, Guo H. Communication: Enhanced dissociative chemisorption of CO2 via vibrational excitation. The Journal of Chemical Physics. 144: 091101. PMID 26957149 DOI: 10.1063/1.4943002  0.461
2016 Mauguiere FA, Collins P, Stamatiadis S, Li A, Ezra GS, Farantos SC, Kramer ZC, Carpenter BK, Wiggins S, Guo H. Towards Understanding the Roaming Mechanism in H + MgH → Mg + HH Reaction. The Journal of Physical Chemistry. A. PMID 26918375 DOI: 10.1021/Acs.Jpca.6B00682  0.679
2016 Ndengué S, Dawes R, Wang XG, Carrington T, Sun Z, Guo H. Calculated vibrational states of ozone up to dissociation. The Journal of Chemical Physics. 144: 074302. PMID 26896981 DOI: 10.1063/1.4941559  0.447
2016 Zhao B, Sun Z, Guo H. A reactant-coordinate-based wave packet method for full-dimensional state-to-state quantum dynamics of tetra-atomic reactions: Application to both the abstraction and exchange channels in the H + H2O reaction. The Journal of Chemical Physics. 144: 064104. PMID 26874479 DOI: 10.1063/1.4941671  0.487
2016 Jiang B, Alducin M, Guo H. Electron-Hole Pair Effects in Polyatomic Dissociative Chemisorption: Water on Ni(111). The Journal of Physical Chemistry Letters. PMID 26732612 DOI: 10.1021/Acs.Jpclett.5B02737  0.372
2016 Song H, Li A, Guo H. Rotational and Isotopic Effects in the H2 + OH(+) → H + H2O+ Reaction. The Journal of Physical Chemistry. A. PMID 26731677 DOI: 10.1021/Acs.Jpca.5B11574  0.489
2016 Jiang B, Li J, Guo H. Potential energy surfaces from high fidelity fitting ofab initiopoints: the permutation invariant polynomial - neural network approach International Reviews in Physical Chemistry. 35: 479-506. DOI: 10.1080/0144235X.2016.1200347  0.326
2016 Song H, Yang M, Guo H. Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 → H2 + NH2 reaction Journal of Chemical Physics. 145. DOI: 10.1063/1.4963286  0.335
2016 Le Gal R, Herbst E, Xie C, Li A, Guo H. The ortho-to-para ratio of interstellar NH2: quasi-classical trajectory calculations and new simulations Astronomy & Astrophysics. 596: A35. DOI: 10.1051/0004-6361/201629107  0.331
2016 Jiang B, Guo H. Origin of Steric Effects in Methane Dissociative Chemisorption Journal of Physical Chemistry C. 120: 8220-8226. DOI: 10.1021/Acs.Jpcc.6B01951  0.456
2015 Guo H, Suits AG. Fifty Years of Chemical Reaction Dynamics. The Journal of Physical Chemistry. A. 119: 11949-50. PMID 26674545 DOI: 10.1021/Acs.Jpca.5B08530  0.333
2015 Li J, Guo H. Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction. The Journal of Chemical Physics. 143: 221103. PMID 26671351 DOI: 10.1063/1.4937570  0.432
2015 Li J, Guo H. Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system. The Journal of Chemical Physics. 143: 214304. PMID 26646879 DOI: 10.1063/1.4936660  0.422
2015 Zhao B, Sun Z, Guo H. State-to-state Mode Specificity: Energy Sequestration and Flow Gated by Transition State. Journal of the American Chemical Society. PMID 26613942 DOI: 10.1021/Jacs.5B11404  0.527
2015 Ma J, Guo H. Reactive and Non-reactive Feshbach Resonances in Photodetachment of FH2O. The Journal of Physical Chemistry Letters. PMID 26580571 DOI: 10.1021/acs.jpclett.5b02366  0.34
2015 Hickson KM, Loison JC, Guo H, Suleimanov YV. Ring-Polymer Molecular Dynamics for the Prediction of Low-Temperature Rates: An Investigation of the C((1)D) + H2 Reaction. The Journal of Physical Chemistry Letters. 6: 4194-9. PMID 26538033 DOI: 10.1021/Acs.Jpclett.5B02060  0.427
2015 Jiang B, Guo H. Quantum and classical dynamics of water dissociation on Ni(111): A test of the site-averaging model in dissociative chemisorption of polyatomic molecules. The Journal of Chemical Physics. 143: 164705. PMID 26520541 DOI: 10.1063/1.4934357  0.429
2015 Wang Y, Li J, Chen L, Lu Y, Yang M, Guo H. Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods. The Journal of Chemical Physics. 143: 154307. PMID 26493907 DOI: 10.1063/1.4933240  0.445
2015 Arseneau DJ, Fleming DG, Li Y, Li J, Suleimanov YV, Guo H. Rate Coefficient for the (4)Heµ + CH4 Reaction at 500 K: Comparison Between Theory and Experiment. The Journal of Physical Chemistry. B. PMID 26484648 DOI: 10.1021/Acs.Jpcb.5B08368  0.672
2015 Li J, Guo H. Full-dimensional Potential Energy Surface and Ro-vibrational Levels of Dioxirane. The Journal of Physical Chemistry. A. PMID 26422048 DOI: 10.1021/Acs.Jpca.5B08491  0.419
2015 Hundt PM, Ueta H, van Reijzen ME, Jiang B, Guo H, Beck RD. Bond-Selective and Mode-Specific Dissociation of CH3D and CH2D2 on Pt(111). The Journal of Physical Chemistry. A. PMID 26414099 DOI: 10.1021/Acs.Jpca.5B07949  0.381
2015 Hu X, Jiang B, Xie D, Guo H. Site-specific dissociation dynamics of H2/D2 on Ag(111) and Co(0001) and the validity of the site-averaging model. The Journal of Chemical Physics. 143: 114706. PMID 26395727 DOI: 10.1063/1.4931040  0.625
2015 Martinez O, Ard SG, Li A, Shuman NS, Guo H, Viggiano AA. Temperature-dependent kinetic measurements and quasi-classical trajectory studies for the OH(+) + H2/D2 → H2O(+)/HDO(+) + H/D reactions. The Journal of Chemical Physics. 143: 114310. PMID 26395708 DOI: 10.1063/1.4931109  0.418
2015 Yu HG, Ndengue S, Li J, Dawes R, Guo H. Vibrational energy levels of the simplest Criegee intermediate (CH2OO) from full-dimensional Lanczos, MCTDH, and MULTIMODE calculations. The Journal of Chemical Physics. 143: 084311. PMID 26328847 DOI: 10.1063/1.4929707  0.43
2015 Jiang B, Hu X, Lin S, Xie D, Guo H. Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Co(0001) on an accurate global potential energy surface. Physical Chemistry Chemical Physics : Pccp. PMID 26286861 DOI: 10.1039/C5Cp03324A  0.664
2015 Zhao B, Guo H. Modulations of Transition-State Control of State-to-State Dynamics in the F + H2O → HF + OH Reaction. The Journal of Physical Chemistry Letters. 6: 676-80. PMID 26262484 DOI: 10.1021/Acs.Jpclett.5B00071  0.539
2015 Song H, Lee SY, Lu Y, Guo H. Full-dimensional Quantum Dynamical Studies of the Cl + HOD → HCl/DCl + OD/OH Reaction: Bond Selectivity and Isotopic Branching Ratio. The Journal of Physical Chemistry. A. PMID 26244377 DOI: 10.1021/Acs.Jpca.5B06230  0.8
2015 Zhao B, Sun Z, Guo H. Communication: State-to-state dynamics of the Cl + H2O → HCl + OH reaction: Energy flow into reaction coordinate and transition-state control of product energy disposal. The Journal of Chemical Physics. 142: 241101. PMID 26133401 DOI: 10.1063/1.4922650  0.547
2015 Ard SG, Johnson RS, Melko JJ, Martinez O, Shuman NS, Ushakov VG, Guo H, Troe J, Viggiano AA. Spin-inversion and spin-selection in the reactions FeO(+) + H2 and Fe(+) + N2O. Physical Chemistry Chemical Physics : Pccp. PMID 26129708 DOI: 10.1039/C5Cp01418B  0.608
2015 Ushakov VG, Troe J, Johnson RS, Guo H, Ard SG, Melko JJ, Shuman NS, Viggiano AA. Statistical modeling of the reactions Fe(+) + N2O → FeO(+) + N2 and FeO(+) + CO → Fe(+) + CO2. Physical Chemistry Chemical Physics : Pccp. PMID 26126995 DOI: 10.1039/C5Cp01416F  0.601
2015 Guo L, Han H, Ma JY, Guo H. Quantum Dynamics of Vinylidene Photodetachment on an Accurate Global Acetylene-Vinylidene Potential Energy Surface. The Journal of Physical Chemistry. A. PMID 26107090 DOI: 10.1021/Acs.Jpca.5B05061  0.483
2015 Jiang B, Yang M, Xie D, Guo H. Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity. Chemical Society Reviews. PMID 26100606 DOI: 10.1039/C5Cs00360A  0.662
2015 Huang YH, Li J, Guo H, Lee YP. Infrared spectrum of the simplest Criegee intermediate CH2OO at resolution 0.25 cm(-1) and new assignments of bands 2ν9 and ν5. The Journal of Chemical Physics. 142: 214301. PMID 26049490 DOI: 10.1063/1.4921731  0.362
2015 Li J, Chen J, Zhao Z, Xie D, Zhang DH, Guo H. A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system. The Journal of Chemical Physics. 142: 204302. PMID 26026442 DOI: 10.1063/1.4921412  0.709
2015 Song H, Guo H. Vibrational and Rotational Mode Specificity in The Cl + H2O → HCl + OH Reaction: A Quantum Dynamical Study. The Journal of Physical Chemistry. A. 119: 6188-94. PMID 25988486 DOI: 10.1021/Acs.Jpca.5B03740  0.464
2015 Sun Z, Yu D, Xie W, Hou J, Dawes R, Guo H. Kinetic isotope effect of the (16)O + (36)O2 and (18)O + (32)O2 isotope exchange reactions: Dominant role of reactive resonances revealed by an accurate time-dependent quantum wavepacket study. The Journal of Chemical Physics. 142: 174312. PMID 25956105 DOI: 10.1063/1.4919861  0.41
2015 Song H, Guo H. Mode specificity in bond selective reactions F + HOD → HF + OD and DF + OH. The Journal of Chemical Physics. 142: 174309. PMID 25956102 DOI: 10.1063/1.4919666  0.434
2015 Jiang B, Guo H. Dynamics of water dissociative chemisorption on Ni(111): effects of impact sites and incident angles. Physical Review Letters. 114: 166101. PMID 25955057 DOI: 10.1103/Physrevlett.114.166101  0.392
2015 Martinez O, Sanchez JC, Ard SG, Li A, Melko JJ, Shuman NS, Guo H, Viggiano AA. Selected-ion flow tube temperature-dependent measurements for the reactions of O₂⁺ with N atoms and N₂⁺ with O atoms. The Journal of Chemical Physics. 142: 154305. PMID 25903888 DOI: 10.1063/1.4916913  0.336
2015 Li J, Jiang B, Song H, Ma J, Zhao B, Dawes R, Guo H. From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O((3)P)] Reactions. The Journal of Physical Chemistry. A. 119: 4667-87. PMID 25886142 DOI: 10.1021/Acs.Jpca.5B02510  0.561
2015 Zhou L, Xie D, Guo H. Signatures of non-adiabatic dynamics in the fine-structure state distributions of the OH(X̃/Ã) products in the B-band photodissociation of H2O. The Journal of Chemical Physics. 142: 124317. PMID 25833589 DOI: 10.1063/1.4915536  0.67
2015 Han H, Song H, Li J, Guo H. Near spectroscopically accurate ab initio potential energy surface for NH4(+) and variational calculations of low-lying vibrational levels. The Journal of Physical Chemistry. A. 119: 3400-6. PMID 25781209 DOI: 10.1021/Acs.Jpca.5B01835  0.441
2015 Xie C, Zhu X, Ma J, Yarkony DR, Xie D, Guo H. Communication: On the competition between adiabatic and nonadiabatic dynamics in vibrationally mediated ammonia photodissociation in its A band. The Journal of Chemical Physics. 142: 091101. PMID 25747050 DOI: 10.1063/1.4913633  0.659
2015 Li J, Corchado JC, Espinosa-Garcia J, Guo H. Final state-resolved mode specificity in HX + OH → X + H2O (X = F and Cl) reactions: a quasi-classical trajectory study. The Journal of Chemical Physics. 142: 084314. PMID 25725738 DOI: 10.1063/1.4913522  0.469
2015 Xie W, Liu L, Sun Z, Guo H, Dawes R. State-to-state reaction dynamics of (18)O+(32)O2 studied by a time-dependent quantum wavepacket method. The Journal of Chemical Physics. 142: 064308. PMID 25681907 DOI: 10.1063/1.4907229  0.483
2015 Zou L, Li J, Wang H, Ma J, Guo H. State-Resolved Quantum Dynamics of Photodetachment of HCO2(-)/DCO2(-) on an Accurate Global Potential Energy Surface. The Journal of Physical Chemistry. A. 119: 7316-24. PMID 25607218 DOI: 10.1021/Jp512557K  0.451
2015 Song H, Guo H. Mode specificity in the HCl + OH → Cl + H2O reaction: Polanyi's rules vs sudden vector projection model. The Journal of Physical Chemistry. A. 119: 826-31. PMID 25580616 DOI: 10.1021/Jp512021M  0.479
2015 Li J, Song H, Guo H. Insights into the bond-selective reaction of Cl + HOD(n(OH)) → HCl + OD. Physical Chemistry Chemical Physics : Pccp. 17: 4259-67. PMID 25571941 DOI: 10.1039/C4Cp05165C  0.481
2015 Dawes R, Jiang B, Guo H. UV absorption spectrum and photodissociation channels of the simplest Criegee intermediate (CH2OO). Journal of the American Chemical Society. 137: 50-3. PMID 25470300 DOI: 10.1021/Ja510736D  0.391
2015 Song H, Li J, Guo H. Mode specificity in the HF + OH → F + H2O reaction. The Journal of Chemical Physics. 141: 164316. PMID 25362308 DOI: 10.1063/1.4900445  0.476
2015 Li A, Guo H. A nine-dimensional ab initio global potential energy surface for the H₂O⁺ + H₂ → H₃O⁺ + H reaction. The Journal of Chemical Physics. 140: 224313. PMID 24929394 DOI: 10.1063/1.4881943  0.465
2015 Wang J, Li J, Ma J, Guo H. Full-dimensional characterization of photoelectron spectra of HOCO(-) and DOCO(-) and tunneling facilitated decay of HOCO prepared by anion photodetachment. The Journal of Chemical Physics. 140: 184314. PMID 24832277 DOI: 10.1063/1.4874975  0.456
2015 Whitehill AR, Jiang B, Guo H, Ono S. SO2 photolysis as a source for sulfur mass-independent isotope signatures in stratospehric aerosols Atmospheric Chemistry and Physics. 15: 1843-1864. DOI: 10.5194/Acp-15-1843-2015  0.347
2015 Guo H. Dynamical resonances in chemical reactions National Science Review. 2: 252-253. DOI: 10.1093/Nsr/Nwv036  0.457
2015 Majumder M, Hegger SE, Dawes R, Manzhos S, Wang XG, Tucker C, Li J, Guo H. Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations Molecular Physics. 113: 1823-1833. DOI: 10.1080/00268976.2015.1015642  0.369
2015 Lin S, Huang J, Gao X, Ye X, Guo H. Theoretical Insight into the Reaction Mechanism of Ethanol Steam Reforming on Co(0001) The Journal of Physical Chemistry C. 119: 2680-2691. DOI: 10.1021/Jp512000K  0.395
2015 Li A, Guo H. Prediction of mode specificity in 1,3-dipolar cycloadditions using the Sudden Vector Projection model Chemical Physics Letters. 624: 102-106. DOI: 10.1016/J.Cplett.2015.02.027  0.355
2015 Nakajima M, Yue Q, Li J, Guo H, Endo Y. An experimental and theoretical study on rotational constants of vibrationally excited CH2OO Chemical Physics Letters. 621: 129-133. DOI: 10.1016/J.Cplett.2014.12.039  0.399
2014 Li J, Carter S, Bowman JM, Dawes R, Xie D, Guo H. High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO). The Journal of Physical Chemistry Letters. 5: 2364-9. PMID 26279560 DOI: 10.1021/Jz501059M  0.684
2014 Xie C, Ma J, Zhu X, Zhang DH, Yarkony DR, Xie D, Guo H. Full-Dimensional Quantum State-to-State Nonadiabatic Dynamics for Photodissociation of Ammonia in its A-Band. The Journal of Physical Chemistry Letters. 5: 1055-60. PMID 26274448 DOI: 10.1021/Jz500227D  0.659
2014 Li Y, Suleimanov YV, Guo H. Ring-Polymer Molecular Dynamics Rate Coefficient Calculations for Insertion Reactions: X + H2 → HX + H (X = N, O). The Journal of Physical Chemistry Letters. 5: 700-5. PMID 26270840 DOI: 10.1021/Jz500062Q  0.677
2014 Gao J, Thomas AK, Johnson R, Guo H, Grey JK. Spatially Resolving Ordered and Disordered Conformers and Photocurrent Generation in Intercalated Conjugated Polymer/Fullerene Blend Solar Cells. Chemistry of Materials : a Publication of the American Chemical Society. 26: 4395-4404. PMID 25678742 DOI: 10.1021/Cm501252Y  0.538
2014 Li J, Chen J, Zhang DH, Guo H. Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surface. The Journal of Chemical Physics. 140: 044327. PMID 25669543 DOI: 10.1063/1.4863138  0.554
2014 Jiang B, Li J, Guo H. Effects of reactant rotational excitation on reactivity: perspectives from the sudden limit. The Journal of Chemical Physics. 140: 034112. PMID 25669368 DOI: 10.1063/1.4861668  0.469
2014 Han H, Li A, Guo H. Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization. The Journal of Chemical Physics. 141: 244312. PMID 25554156 DOI: 10.1063/1.4904859  0.492
2014 Song H, Guo H. Effects of reactant rotational excitations on H2 + NH2 → H + NH3 reactivity. The Journal of Chemical Physics. 141: 244311. PMID 25554155 DOI: 10.1063/1.4904483  0.499
2014 Suleimanov YV, Kong WJ, Guo H, Green WH. Ring-polymer molecular dynamics: rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(1D), S(1D)). The Journal of Chemical Physics. 141: 244103. PMID 25554129 DOI: 10.1063/1.4904080  0.398
2014 Ard SG, Li A, Martinez O, Shuman NS, Viggiano AA, Guo H. Experimental and theoretical kinetics for the H2O+ + H2/D2 → H3O+/H2DO+ + H/D reactions: observation of the rotational effect in the temperature dependence. The Journal of Physical Chemistry. A. 118: 11485-9. PMID 25398042 DOI: 10.1021/Jp510399V  0.428
2014 Guo H, Jiang B. The sudden vector projection model for reactivity: mode specificity and bond selectivity made simple. Accounts of Chemical Research. 47: 3679-85. PMID 25393632 DOI: 10.1021/Ar500350F  0.427
2014 Li A, Guo H. A full-dimensional global potential energy surface of H3O+(ã(3)A) for the OH+(X̃(3)Σ(-)) + H2(X̃(1)Σ(g)(+)) → H(2S) + H2O+(X̃(2)B1) reaction. The Journal of Physical Chemistry. A. 118: 11168-76. PMID 25343584 DOI: 10.1021/jp5100507  0.363
2014 Zhao B, Sun Z, Guo H. Calculation of the state-to-state S-matrix for tetra-atomic reactions with transition-state wave packets: H₂/D₂ + OH → H/D + H₂O/HOD. The Journal of Chemical Physics. 141: 154112. PMID 25338886 DOI: 10.1063/1.4898100  0.512
2014 Jiang B, Guo H. Six-dimensional quantum dynamics for dissociative chemisorption of H2 and D2 on Ag(111) on a permutation invariant potential energy surface. Physical Chemistry Chemical Physics : Pccp. 16: 24704-15. PMID 25315820 DOI: 10.1039/C4Cp03761H  0.469
2014 Peterson EJ, DeLaRiva AT, Lin S, Johnson RS, Guo H, Miller JT, Hun Kwak J, Peden CH, Kiefer B, Allard LF, Ribeiro FH, Datye AK. Low-temperature carbon monoxide oxidation catalysed by regenerable atomically dispersed palladium on alumina. Nature Communications. 5: 4885. PMID 25222116 DOI: 10.1038/Ncomms5885  0.536
2014 Li Y, Sun Z, Jiang B, Xie D, Dawes R, Guo H. Communication: Rigorous quantum dynamics of O + O2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients. The Journal of Chemical Physics. 141: 081102. PMID 25172996 DOI: 10.1063/1.4894069  0.654
2014 Liu R, Wang F, Jiang B, Czakó G, Yang M, Liu K, Guo H. Rotational mode specificity in the Cl + CHD3 → HCl + CD3 reaction. The Journal of Chemical Physics. 141: 074310. PMID 25149789 DOI: 10.1063/1.4892598  0.436
2014 Van Wyngarden AL, Mar KA, Quach J, Nguyen AP, Wiegel AA, Lin SY, Lendvay G, Guo H, Lin JJ, Lee YT, Boering KA. The non-statistical dynamics of the ¹⁸O + ³²O₂ isotope exchange reaction at two energies. The Journal of Chemical Physics. 141: 064311. PMID 25134575 DOI: 10.1063/1.4892346  0.465
2014 Wagner AF, Dawes R, Continetti RE, Guo H. Theoretical/experimental comparison of deep tunneling decay of quasi-bound H(D)OCO to H(D) + CO₂. The Journal of Chemical Physics. 141: 054304. PMID 25106584 DOI: 10.1063/1.4891675  0.426
2014 Ard SG, Melko JJ, Martinez O, Ushakov VG, Li A, Johnson RS, Shuman NS, Guo H, Troe J, Viggiano AA. Further insight into the reaction FeO(+) + H2 → Fe(+) + H2O: temperature dependent kinetics, isotope effects, and statistical modeling. The Journal of Physical Chemistry. A. 118: 6789-97. PMID 25077435 DOI: 10.1021/Jp5055815  0.612
2014 Jiang B, Guo H. Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule-surface interactions. Journal of Chemical Physics. 141: 34109. PMID 25053303 DOI: 10.1063/1.4887363  0.359
2014 Ma J, Xie C, Zhu X, Yarkony DR, Xie D, Guo H. Full-dimensional quantum dynamics of vibrationally mediated photodissociation of NH3 and ND3 on coupled ab initio potential energy surfaces: absorption spectra and NH2(Ã(2)A1)/NH2(X̃(2)B1) branching ratios. The Journal of Physical Chemistry. A. 118: 11926-34. PMID 25036988 DOI: 10.1021/Jp5057122  0.662
2014 Song H, Li J, Yang M, Lu Y, Guo H. Nine-dimensional quantum dynamics study of the H₂ + NH₂ → H + NH₃ reaction: a rigorous test of the sudden vector projection model. Physical Chemistry Chemical Physics : Pccp. 16: 17770-6. PMID 25030197 DOI: 10.1039/C4Cp02227K  0.477
2014 Zhao B, Sun Z, Guo H. Calculation of state-to-state differential and integral cross sections for atom-diatom reactions with transition-state wave packets. The Journal of Chemical Physics. 140: 234110. PMID 24952526 DOI: 10.1063/1.4883615  0.479
2014 Loison JC, Hu X, Han S, Hickson KM, Guo H, Xie D. An experimental and theoretical investigation of the N(⁴S) + C₂(¹Σg⁺) reaction at low temperature. Physical Chemistry Chemical Physics : Pccp. 16: 14212-9. PMID 24912625 DOI: 10.1039/C4Cp01801J  0.658
2014 Hundt PM, Jiang B, van Reijzen ME, Guo H, Beck RD. Vibrationally promoted dissociation of water on Ni(111). Science (New York, N.Y.). 344: 504-7. PMID 24786076 DOI: 10.1126/Science.1251277  0.496
2014 Li J, Guo H. Mode specificity and product energy disposal in unimolecular reactions: insights from the sudden vector projection model. The Journal of Physical Chemistry. A. 118: 2419-25. PMID 24617859 DOI: 10.1021/Jp501255T  0.377
2014 Li J, Guo H. A nine-dimensional global potential energy surface for NH4(X(2)A(1)) and kinetics studies on the H + NH3↔ H2 + NH2 reaction. Physical Chemistry Chemical Physics : Pccp. 16: 6753-63. PMID 24590183 DOI: 10.1039/C4Cp00241E  0.482
2014 Song H, Li J, Jiang B, Yang M, Lu Y, Guo H. Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction: a six-dimensional study. The Journal of Chemical Physics. 140: 084307. PMID 24588169 DOI: 10.1063/1.4866426  0.489
2014 Melko JJ, Ard SG, Johnson RS, Shuman NS, Guo H, Viggiano AA. Temperature-dependent kinetics of charge transfer, hydrogen-atom transfer, and hydrogen-atom expulsion in the reaction of CO+ with CH4 and CD4. The Journal of Physical Chemistry. A. 118: 8141-6. PMID 24588097 DOI: 10.1021/Jp500591H  0.596
2014 Ard SG, Melko JJ, Ushakov VG, Johnson R, Fournier JA, Shuman NS, Guo H, Troe J, Viggiano AA. Activation of methane by FeO+: determining reaction pathways through temperature-dependent kinetics and statistical modeling. The Journal of Physical Chemistry. A. 118: 2029-39. PMID 24568117 DOI: 10.1021/Jp5000705  0.652
2014 Li Y, Suleimanov YV, Green WH, Guo H. Quantum rate coefficients and kinetic isotope effect for the reaction Cl + CH4 → HCl + CH3 from ring polymer molecular dynamics. The Journal of Physical Chemistry. A. 118: 1989-96. PMID 24558961 DOI: 10.1021/Jp501043Z  0.676
2014 Zhou L, Xie D, Sun Z, Guo H. Product fine-structure resolved photodissociation dynamics: the A band of H2O. The Journal of Chemical Physics. 140: 024310. PMID 24437880 DOI: 10.1063/1.4861230  0.623
2014 Li A, Li Y, Guo H, Lau KC, Xu Y, Xiong B, Chang YC, Ng CY. Communication: the origin of rotational enhancement effect for the reaction of H2O(+) + H2 (D2). The Journal of Chemical Physics. 140: 011102. PMID 24410213 DOI: 10.1063/1.4861002  0.66
2014 Otto R, Ma J, Ray AW, Daluz JS, Li J, Guo H, Continetti RE. Imaging dynamics on the F + H2O -> HF + OH potential energy surfaces from wells to barriers. Science (New York, N.Y.). 343: 396-9. PMID 24407479 DOI: 10.1126/Science.1247424  0.485
2014 Jiang B, Guo H. Competition between abstraction and exchange channels in H + HCN reaction: full-dimensional quantum dynamics. The Journal of Chemical Physics. 139: 224310. PMID 24329071 DOI: 10.1063/1.4840475  0.403
2014 Li J, Jiang B, Guo H. Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems. The Journal of Chemical Physics. 139: 204103. PMID 24289340 DOI: 10.1063/1.4832697  0.354
2014 Jiang B, Guo H. Permutation invariant polynomial neural network approach to fitting potential energy surfaces. The Journal of Chemical Physics. 139: 054112. PMID 23927248 DOI: 10.1063/1.4817187  0.39
2014 Jiang B, Guo H. Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model. The Journal of Chemical Physics. 138: 234104. PMID 23802948 DOI: 10.1063/1.4810007  0.475
2014 Morten Hundt P, Jiang B, Van Reijzen ME, Guo H, Beck RD. Vibrationally promoted dissociation of water on Ni(111) Science. 344: 504-507. DOI: 10.1126/science.1251277  0.396
2014 Xie C, Ma J, Zhu X, Zhang DH, Yarkony DR, Xie D, Guo H. Full-dimensional quantum state-to-state nonadiabatic dynamics for photodissociation of ammonia in its A -band Journal of Physical Chemistry Letters. 5: 1055-1060. DOI: 10.1021/jz500227d  0.379
2014 Jiang B, Guo H. Prediction of Mode Specificity, Bond Selectivity, Normal Scaling, and Surface Lattice Effects in Water Dissociative Chemisorption on Several Metal Surfaces Using the Sudden Vector Projection Model The Journal of Physical Chemistry C. 118: 26851-26858. DOI: 10.1021/Jp5090839  0.372
2014 Wang Y, Li J, Guo H, Yang M. 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 Theoretical Chemistry Accounts. 133. DOI: 10.1007/S00214-014-1555-9  0.426
2014 Alday B, Johnson R, Li J, Guo H. Hemibond complexes between H2S and free radicals (F, Cl, Br, and OH) Theoretical Chemistry Accounts. 133. DOI: 10.1007/S00214-014-1540-3  0.58
2014 Jiang B, Guo H. Mode Specificity, Bond Selectivity, and Product Energy Disposal in X + CH4/CHD3(X=H, F, O(3P), Cl, and OH) Hydrogen Abstraction Reactions: Perspective from Sudden Vector Projection Model Journal of the Chinese Chemical Society. 61: 847-859. DOI: 10.1002/Jccs.201400158  0.389
2013 Li Y, Suleimanov YV, Yang M, Green WH, Guo H. Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O((3)P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects. The Journal of Physical Chemistry Letters. 4: 48-52. PMID 26291210 DOI: 10.1021/Jz3019513  0.681
2013 Li J, Li Y, Guo H. Communication: covalent nature of X⋯H2O (X = F, Cl, and Br) interactions. The Journal of Chemical Physics. 138: 141102. PMID 24981521 DOI: 10.1063/1.4801872  0.601
2013 Dawes R, Lolur P, Li A, Jiang B, Guo H. Communication: An accurate global potential energy surface for the ground electronic state of ozone. The Journal of Chemical Physics. 139: 201103. PMID 24289336 DOI: 10.1063/1.4837175  0.479
2013 Ard SG, Melko JJ, Jiang B, Li Y, Shuman NS, Guo H, Viggiano AA. Temperature dependences for the reactions of O2(-) and O(-) with N and O atoms in a selected-ion flow tube instrument. The Journal of Chemical Physics. 139: 144302. PMID 24116614 DOI: 10.1063/1.4824018  0.619
2013 Hu X, Xie C, Xie D, Guo H. State-to-state quantum dynamics of the N(4S) + CH(X2Π) → CN(X2Σ+,A2Π) + H(2S) reactions. The Journal of Chemical Physics. 139: 124313. PMID 24089773 DOI: 10.1063/1.4822003  0.683
2013 Jiang B, Guo H. Control of mode/bond selectivity and product energy disposal by the transition state: X + H2O (X = H, F, O(3P), and Cl) reactions. Journal of the American Chemical Society. 135: 15251-6. PMID 24044369 DOI: 10.1021/Ja408422Y  0.468
2013 Prozument K, Shaver RG, Ciuba MA, Muenter JS, Park GB, Stanton JF, Guo H, Wong BM, Perry DS, Field RW. A new approach toward transition state spectroscopy. Faraday Discussions. 163: 33-57; discussion 11. PMID 24020195 DOI: 10.1039/C3Fd20160K  0.369
2013 Li J, Dawes R, Guo H. Kinetic and dynamic studies of the Cl(2Pu) + H2O(X̃1A1) → HCl(X̃1Σ+) + OH(X̃2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O. The Journal of Chemical Physics. 139: 074302. PMID 23968087 DOI: 10.1063/1.4817967  0.521
2013 Nguyen TL, Li J, Dawes R, Stanton JF, Guo H. Accurate determination of barrier height and kinetics for the F + H2O → HF + OH reaction. The Journal of Physical Chemistry. A. 117: 8864-72. PMID 23947780 DOI: 10.1021/Jp4069448  0.499
2013 Li A, Guo H, Sun Z, K?os J, Alexander MH. State-to-state quantum dynamics of the F + HCl (vi = 0, ji = 0) → HF(vf, jf) + Cl reaction on the ground state potential energy surface. Physical Chemistry Chemical Physics : Pccp. 15: 15347-55. PMID 23928838 DOI: 10.1039/C3Cp51870A  0.518
2013 Daranlot J, Hu X, Xie C, Loison JC, Caubet P, Costes M, Wakelam V, Xie D, Guo H, Hickson KM. Low temperature rate constants for the N(4S) + CH(X2Πr) reaction. Implications for N2 formation cycles in dense interstellar clouds. Physical Chemistry Chemical Physics : Pccp. 15: 13888-96. PMID 23843017 DOI: 10.1039/C3Cp52535J  0.632
2013 Whitehill AR, Xie C, Hu X, Xie D, Guo H, Ono S. Vibronic origin of sulfur mass-independent isotope effect in photoexcitation of SO2 and the implications to the early earth's atmosphere. Proceedings of the National Academy of Sciences of the United States of America. 110: 17697-702. PMID 23836655 DOI: 10.1073/Pnas.1306979110  0.608
2013 Xie C, Hu X, Zhou L, Xie D, Guo H. Ab initio determination of potential energy surfaces for the first two UV absorption bands of SO2. The Journal of Chemical Physics. 139: 014305. PMID 23822301 DOI: 10.1063/1.4811840  0.62
2013 Czakó G, Liu R, Yang M, Bowman JM, Guo H. Quasiclassical trajectory studies of the O(3P) + CX4(vk = 0, 1) → OXv + CX3(n1n2n3n4) [X = H and D] reactions on an ab initio potential energy surface. The Journal of Physical Chemistry. A. 117: 6409-20. PMID 23808940 DOI: 10.1021/Jp4038107  0.498
2013 Allen JW, Green WH, Li Y, Guo H, Suleimanov YV. Communication: full dimensional quantum rate coefficients and kinetic isotope effects from ring polymer molecular dynamics for a seven-atom reaction OH + CH4 → CH3 + H2O. The Journal of Chemical Physics. 138: 221103. PMID 23781774 DOI: 10.1063/1.4811329  0.687
2013 Melko JJ, Ard SG, Fournier JA, Li J, Shuman NS, Guo H, Troe J, Viggiano AA. Iron cation catalyzed reduction of N2O by CO: gas-phase temperature dependent kinetics. Physical Chemistry Chemical Physics : Pccp. 15: 11257-67. PMID 23722386 DOI: 10.1039/C3Cp50335F  0.332
2013 Li A, Li J, Guo H. Quantum manifestation of roaming in H + MgH → Mg + H2: the birth of roaming resonances. The Journal of Physical Chemistry. A. 117: 5052-60. PMID 23713798 DOI: 10.1021/Jp4049988  0.495
2013 Li J, Guo H. A new ab initio based global HOOH(1(3)A") potential energy surface for the O((3)P) + H2O(X(1)A1) ↔ OH(X(2)Π) + OH(X(2)Π) reaction. The Journal of Chemical Physics. 138: 194304. PMID 23697415 DOI: 10.1063/1.4804418  0.477
2013 Johnson RS, DeLaRiva A, Ashbacher V, Halevi B, Villanueva CJ, Smith GK, Lin S, Datye AK, Guo H. The CO oxidation mechanism and reactivity on PdZn alloys. Physical Chemistry Chemical Physics : Pccp. 15: 7768-76. PMID 23598906 DOI: 10.1039/C3Cp00126A  0.545
2013 Li Y, Suleimanov YV, Li J, Green WH, Guo H. Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics. The Journal of Chemical Physics. 138: 094307. PMID 23485294 DOI: 10.1063/1.4793394  0.691
2013 Li J, Jiang B, Guo H. Spin-orbit corrected full-dimensional potential energy surfaces for the two lowest-lying electronic states of FH2O and dynamics for the F + H2O → HF + OH reaction. The Journal of Chemical Physics. 138: 074309. PMID 23445011 DOI: 10.1063/1.4791640  0.453
2013 Jiang B, Li J, Xie D, Guo H. Effects of reactant internal excitation and orientation on dissociative chemisorption of H2O on Cu(111): quasi-seven-dimensional quantum dynamics on a refined potential energy surface. The Journal of Chemical Physics. 138: 044704. PMID 23387612 DOI: 10.1063/1.4776770  0.677
2013 Li A, Xie C, Xie D, Guo H. State-to-state quantum dynamics of the O(3P) + NH(X3Σ(-)) reaction on the three lowest-lying electronic states of HNO/HON. The Journal of Chemical Physics. 138: 024308. PMID 23320684 DOI: 10.1063/1.4774026  0.667
2013 Li J, Jiang B, Guo H. Reactant vibrational excitations are more effective than translational energy in promoting an early-barrier reaction F + H2O → HF + OH. Journal of the American Chemical Society. 135: 982-985. PMID 23301908 DOI: 10.1021/Ja311159J  0.481
2013 Zhou L, Jiang B, Xie D, Guo H. State-to-state photodissociation dynamics of H2O in the B-band: competition between two coexisting nonadiabatic pathways. The Journal of Physical Chemistry. A. 117: 6940-7. PMID 23210666 DOI: 10.1021/Jp310546G  0.668
2013 Li J, Guo H. Quasi‐classical Trajectory Study of F+H2O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution Chinese Journal of Chemical Physics. 26: 627-634. DOI: 10.1063/1674-0068/26/06/627-634  0.48
2013 Gao J, Roehling JD, Li Y, Guo H, Moulé AJ, Grey JK. The effect of 2,3,5,6-tetrafluoro-7,7,8,8-tetracyanoquinodimethane charge transfer dopants on the conformation and aggregation of poly(3-hexylthiophene) Journal of Materials Chemistry C. 1: 5638-5646. DOI: 10.1039/C3Tc31047G  0.569
2013 Jiang B, Liu R, Li J, Xie D, Yang M, Guo H. Mode selectivity in methane dissociative chemisorption on Ni(111) Chemical Science. 4: 3249. DOI: 10.1039/C3Sc51040A  0.413
2013 Li J, Jiang B, Guo H. Enhancement of bimolecular reactivity by a pre-reaction van der Waals complex: the case of F + H2O → HF + HO Chem. Sci.. 4: 629-632. DOI: 10.1039/C2Sc21457A  0.496
2013 Jiang B, Xie D, Guo H. Vibrationally mediated bond selective dissociative chemisorption of HOD on Cu(111) Chem. Sci.. 4: 503-508. DOI: 10.1039/C2Sc21393A  0.415
2013 Li Y, Suleimanov YV, Yang M, Green WH, Guo H. Ring polymer molecular dynamics calculations of thermal rate constants for the O(3P) + CH4 → OH + CH3 reaction: Contributions of quantum effects Journal of Physical Chemistry Letters. 4: 48-52. DOI: 10.1021/jz3019513  0.613
2013 Jiang B, Guo H. Mode and Bond Selectivities in Methane Dissociative Chemisorption: Quasi-Classical Trajectory Studies on Twelve-Dimensional Potential Energy Surface The Journal of Physical Chemistry C. 117: 16127-16135. DOI: 10.1021/Jp405720C  0.441
2013 Lin S, Ye X, Johnson RS, Guo H. First-Principles Investigations of Metal (Cu, Ag, Au, Pt, Rh, Pd, Fe, Co, and Ir) Doped Hexagonal Boron Nitride Nanosheets: Stability and Catalysis of CO Oxidation Journal of Physical Chemistry C. 117: 17319-17326. DOI: 10.1021/Jp4055445  0.552
2013 Lin S, Ma J, Ye X, Xie D, Guo H. CO Hydrogenation on Pd(111): Competition between Fischer–Tropsch and Oxygenate Synthesis Pathways The Journal of Physical Chemistry C. 117: 14667-14676. DOI: 10.1021/Jp404509V  0.301
2013 Halevi B, Lin S, Roy A, Zhang H, Jeroro E, Vohs J, Wang Y, Guo H, Datye AK. High CO2 selectivity of ZnO powder catalysts for methanol steam reforming Journal of Physical Chemistry C. 117: 6493-6503. DOI: 10.1021/Jp308976U  0.308
2012 Ma J, Li J, Guo H. Quantum Dynamics of the HO + CO → H + CO2 Reaction on an Accurate Potential Energy Surface. The Journal of Physical Chemistry Letters. 3: 2482-6. PMID 26292137 DOI: 10.1021/Jz301064W  0.52
2012 Liu R, Yang M, Czakó G, Bowman JM, Li J, Guo H. Mode Selectivity for a "Central" Barrier Reaction: Eight-Dimensional Quantum Studies of the O((3)P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy Surface. The Journal of Physical Chemistry Letters. 3: 3776-80. PMID 26291110 DOI: 10.1021/Jz301735M  0.439
2012 Ma J, Zhu X, Guo H, Yarkony DR. First principles determination of the NH2∕ND2(Ã,X̃) branching ratios for photodissociation of NH3∕ND3 via full-dimensional quantum dynamics based on a new quasi-diabatic representation of coupled ab initio potential energy surfaces. The Journal of Chemical Physics. 137: 22A541. PMID 23249078 DOI: 10.1063/1.4753425  0.451
2012 Corchado JC, Espinosa-Garcia J, Li J, Guo H. CO2 vibrational state distributions from quasi-classical trajectory studies of the HO + CO → H + CO2 reaction and H + CO2 inelastic collision. The Journal of Physical Chemistry. A. 117: 11648-54. PMID 23210528 DOI: 10.1021/Jp310503D  0.419
2012 Ma J, Li J, Guo H. Tunneling facilitated dissociation to H+CO2 in HOCO(-) photodetachment. Physical Review Letters. 109: 063202. PMID 23006263 DOI: 10.1103/Physrevlett.109.063202  0.414
2012 Li J, Dawes R, Guo H. An ab initio based full-dimensional global potential energy surface for FH2O(X2A') and dynamics for the F + H2O → HF + HO reaction. The Journal of Chemical Physics. 137: 094304. PMID 22957566 DOI: 10.1063/1.4748857  0.522
2012 Ma J, Guo H, Dawes R. Low temperature rate constants for the N + CN → N2 + C reaction: two-dimensional quantum capture calculations on an accurate potential energy surface. Physical Chemistry Chemical Physics : Pccp. 14: 12090-3. PMID 22864388 DOI: 10.1039/C2Cp41621B  0.447
2012 Xie C, Li J, Xie D, Guo H. Quasi-classical trajectory study of the H + CO2 → HO + CO reaction on a new ab initio based potential energy surface. The Journal of Chemical Physics. 137: 024308. PMID 22803537 DOI: 10.1063/1.4733334  0.7
2012 Zhu X, Ma J, Yarkony DR, Guo H. Computational determination of the à state absorption spectrum of NH3 and of ND3 using a new quasi-diabatic representation of the X and à states and full six-dimensional quantum dynamics. The Journal of Chemical Physics. 136: 234301. PMID 22779587 DOI: 10.1063/1.4725496  0.398
2012 Jiang B, Ren X, Xie D, Guo H. Enhancing dissociative chemisorption of H2O on Cu(111) via vibrational excitation. Proceedings of the National Academy of Sciences of the United States of America. 109: 10224-7. PMID 22685207 DOI: 10.1073/Pnas.1203895109  0.695
2012 Li J, Xie C, Ma J, Wang Y, Dawes R, Xie D, Bowman JM, Guo H. Quasi-classical trajectory study of the HO + CO → H + CO2 reaction on a new ab initio based potential energy surface. The Journal of Physical Chemistry. A. 116: 5057-67. PMID 22574932 DOI: 10.1021/Jp302278R  0.709
2012 Li J, Wang Y, Jiang B, Ma J, Dawes R, Xie D, Bowman JM, Guo H. Communication: a chemically accurate global potential energy surface for the HO + CO → H + CO2 reaction. The Journal of Chemical Physics. 136: 041103. PMID 22299853 DOI: 10.1063/1.3680256  0.65
2012 Jiang B, Xie D, Guo H. State-to-state photodissociation dynamics of triatomic molecules: H2O in the B band. The Journal of Chemical Physics. 136: 034302. PMID 22280755 DOI: 10.1063/1.3676725  0.679
2012 Ma J, Xu D, Guo H, Tyng V, Kellman ME. Isotope effect in normal-to-local transition of acetylene bending modes. The Journal of Chemical Physics. 136: 014304. PMID 22239778 DOI: 10.1063/1.3673570  0.374
2012 Guo H. Quantum dynamics of complex-forming bimolecular reactions International Reviews in Physical Chemistry. 31: 1-68. DOI: 10.1080/0144235X.2011.649999  0.433
2012 Lin S, Ma J, Zhou L, Huang C, Xie D, Guo H. Influence of Step Defects on Methanol Decomposition: Periodic Density Functional Studies on Pd(211) and Kinetic Monte Carlo Simulations The Journal of Physical Chemistry C. 117: 451-459. DOI: 10.1021/Jp310600Q  0.305
2012 Lin S, Xie D, Guo H. First-principles study of the methyl formate pathway of methanol steam reforming on PdZn(111) with comparison to Cu(111) Journal of Molecular Catalysis a: Chemical. 356: 165-170. DOI: 10.1016/J.Molcata.2012.01.011  0.32
2012 Li Y, Guo H. Atomistic simulations of an antimicrobial molecule interacting with a model bacterial membrane Theoretical Chemistry Accounts. 132. DOI: 10.1007/S00214-012-1303-Y  0.56
2012 Guo H. Theoretical characterization of reaction dynamics in the gas phase and at interfaces Theoretical Chemistry Accounts. 131: 1-3. DOI: 10.1007/S00214-011-1077-7  0.327
2011 Daranlot J, Jorfi M, Xie C, Bergeat A, Costes M, Caubet P, Xie D, Guo H, Honvault P, Hickson KM. Revealing atom-radical reactivity at low temperature through the N + OH reaction. Science (New York, N.Y.). 334: 1538-41. PMID 22174248 DOI: 10.1126/Science.1213789  0.626
2011 Xie C, Li A, Xie D, Guo H. State-to-state quantum dynamics of the N(4S) + OH(X2Π) → H(2S) + NO(X 2Π) reaction. The Journal of Chemical Physics. 135: 164312. PMID 22047244 DOI: 10.1063/1.3656243  0.682
2011 Smith GK, Ke Z, Guo H, Hengge AC. Insights into the phosphoryl transfer mechanism of cyclin-dependent protein kinases from ab initio QM/MM free-energy studies. The Journal of Physical Chemistry. B. 115: 13713-22. PMID 21999515 DOI: 10.1021/Jp207532S  0.357
2011 Jiang B, Xie D, Guo H. Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: influence of reactant internal excitations on H + H2O → OH + H2. The Journal of Chemical Physics. 135: 084112. PMID 21895164 DOI: 10.1063/1.3626525  0.675
2011 Dawes R, Lolur P, Ma J, Guo H. Communication: highly accurate ozone formation potential and implications for kinetics. The Journal of Chemical Physics. 135: 081102. PMID 21895148 DOI: 10.1063/1.3632055  0.384
2011 Wu S, Zhang C, Cao R, Xu D, Guo H. pH-Dependent reactivity for glycyl-L-tyrosine in carboxypeptidase-A-catalyzed hydrolysis. The Journal of Physical Chemistry. B. 115: 10360-7. PMID 21732684 DOI: 10.1021/Jp2046504  0.335
2011 Ke Z, Smith GK, Zhang Y, Guo H. Molecular mechanism for eliminylation, a newly discovered post-translational modification. Journal of the American Chemical Society. 133: 11103-5. PMID 21710993 DOI: 10.1021/Ja204378Q  0.582
2011 Jiang B, Xie D, Guo H. Communication: state-to-state differential cross sections for H2O(B̃) photodissociation. The Journal of Chemical Physics. 134: 231103. PMID 21702544 DOI: 10.1063/1.3604567  0.65
2011 Li A, Xie C, Xie D, Guo H. A global ab initio potential energy surface for HNO (a3A") and quantum mechanical studies of vibrational states and reaction dynamics. The Journal of Chemical Physics. 134: 194309. PMID 21599061 DOI: 10.1063/1.3592375  0.708
2011 Wang X, Wu S, Xu D, Xie D, Guo H. Inhibitor and substrate binding by angiotensin-converting enzyme: quantum mechanical/molecular mechanical molecular dynamics studies. Journal of Chemical Information and Modeling. 51: 1074-82. PMID 21520937 DOI: 10.1021/Ci200083F  0.547
2011 Lin S, Johnson RS, Smith GK, Xie D, Guo H. Pathways for methanol steam reforming involving adsorbed formaldehyde and hydroxyl intermediates on Cu(111): density functional theory studies. Physical Chemistry Chemical Physics : Pccp. 13: 9622-31. PMID 21487630 DOI: 10.1039/C1Cp20067D  0.701
2011 Li Z, Xie C, Jiang B, Xie D, Liu L, Sun Z, Zhang DH, Guo H. Quantum and quasiclassical state-to-state dynamics of the NH + H reaction: competition between abstraction and exchange channels. The Journal of Chemical Physics. 134: 134303. PMID 21476751 DOI: 10.1063/1.3574898  0.703
2011 Ke Z, Guo H, Xie D, Wang S, Zhang Y. Ab initio QM/MM free-energy studies of arginine deiminase catalysis: the protonation state of the Cys nucleophile. The Journal of Physical Chemistry. B. 115: 3725-33. PMID 21395290 DOI: 10.1021/Jp200843S  0.745
2011 Ma J, Guo H, Xie C, Li A, Xie D. State-to-state quantum dynamics of the H((2)S) + O2(ã(1)Δ(g)) → O((3)P)+OH(X(2)Π) reaction on the first excited state of HO2(Ã(2)A'). Physical Chemistry Chemical Physics : Pccp. 13: 8407-13. PMID 21344113 DOI: 10.1039/C0Cp02116D  0.685
2011 Lin S, Xie D, Guo H. Pathways of Methanol Steam Reforming on PdZn and Comparison with Cu The Journal of Physical Chemistry C. 115: 20583-20589. DOI: 10.1021/Jp206511Q  0.318
2011 Lin S, Xie D, Guo H. Methyl Formate Pathway in Methanol Steam Reforming on Copper: Density Functional Calculations Acs Catalysis. 1: 1263-1271. DOI: 10.1021/Cs200311T  0.307
2011 Smith GK, Lin S, Lai W, Datye A, Xie D, Guo H. Initial steps in methanol steam reforming on PdZn and ZnO surfaces: Density functional theory studies Surface Science. 605: 750-759. DOI: 10.1016/J.Susc.2011.01.014  0.335
2011 Wang L, Xie D, Guo H, Li H, Le Roy RJ, Roy PN. Superfluid response of 4HeN-N2O clusters probed by path integral Monte Carlo simulations Journal of Molecular Spectroscopy. 267: 136-143. DOI: 10.1016/J.Jms.2011.03.007  0.515
2011 Ma J, Guo H. Full-dimensional quantum state resolved predissociation dynamics of HCO2 prepared by photodetaching HCO2− Chemical Physics Letters. 511: 193-195. DOI: 10.1016/J.Cplett.2011.06.069  0.461
2011 Smith CR, Smith GK, Yang Z, Xu D, Guo H. Quantum mechanical/molecular mechanical study of anthrax lethal factor catalysis Theoretical Chemistry Accounts. 128: 83-90. DOI: 10.1007/S00214-010-0765-Z  0.319
2010 Li A, Xie D, Dawes R, Jasper AW, Ma J, Guo H. Global potential energy surface, vibrational spectrum, and reaction dynamics of the first excited (Ã (2)A(')) state of HO(2). The Journal of Chemical Physics. 133: 144306. PMID 20949999 DOI: 10.1063/1.3490642  0.695
2010 Ma J, Lin SY, Guo H, Sun Z, Zhang DH, Xie D. State-to-state quantum dynamics of the O(3P)+OH(2Pi)-->H(2S)+O2(3Sigma(g)-) reaction. The Journal of Chemical Physics. 133: 054302. PMID 20707527 DOI: 10.1063/1.3455431  0.697
2010 Wu S, Zhang C, Xu D, Guo H. Catalysis of carboxypeptidase A: promoted-water versus nucleophilic pathways. The Journal of Physical Chemistry. B. 114: 9259-67. PMID 20583802 DOI: 10.1021/Jp101448J  0.361
2010 Lin SY, Guo H, Jiang B, Zhou S, Xie D. Non-Born-Oppenheimer state-to-state dynamics of the N((2)D) + H(2) → NH(X(3)Sigma(-)) + H reaction: influence of the Renner-Teller coupling. The Journal of Physical Chemistry. A. 114: 9655-61. PMID 20394452 DOI: 10.1021/Jp100976G  0.665
2010 Sun Z, Guo H, Zhang DH. Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates. The Journal of Chemical Physics. 132: 084112. PMID 20192295 DOI: 10.1063/1.3328109  0.47
2010 Sun Z, Liu L, Lin SY, Schinke R, Guo H, Zhang DH. State-to-state quantum dynamics of O + O2 isotope exchange reactions reveals nonstatistical behavior at atmospheric conditions. Proceedings of the National Academy of Sciences of the United States of America. 107: 555-8. PMID 20080718 DOI: 10.1073/Pnas.0911356107  0.516
2010 Lai W, Lin SY, Xie D, Guo H. Nonadiabatic dynamics of A-state photodissociation of ammonia: a four-dimensional wave packet study. The Journal of Physical Chemistry. A. 114: 3121-6. PMID 19904972 DOI: 10.1021/Jp908688A  0.667
2009 Lique F, Jorfi M, Honvault P, Halvick P, Lin SY, Guo H, Xie DQ, Dagdigian PJ, K?os J, Alexander MH. O+OH-->O(2)+H: A key reaction for interstellar chemistry. New theoretical results and comparison with experiment. The Journal of Chemical Physics. 131: 221104. PMID 20001016 DOI: 10.1063/1.3274226  0.441
2009 Li Z, Xie D, Sun Z, Zhang DH, Lin SY, Guo H. NH(X3Sigma) + H/D(2S) --> H(2S) + NH/ND(X3Sigma) exchange reactions: state-to-state quantum scattering and applicability of statistical model. The Journal of Chemical Physics. 131: 124313. PMID 19791887 DOI: 10.1063/1.3241134  0.68
2009 Smith GK, Ke Z, Hengge AC, Xu D, Xie D, Guo H. Active-site dynamics of SpvC virulence factor from Salmonella typhimurium and density functional theory study of phosphothreonine lyase catalysis. The Journal of Physical Chemistry. B. 113: 15327-33. PMID 19715325 DOI: 10.1021/Jp9052677  0.576
2009 Farantos SC, Schinke R, Guo H, Joyeux M. Energy localization in molecules, bifurcation phenomena, and their spectroscopic signatures: the global view. Chemical Reviews. 109: 4248-71. PMID 19580261 DOI: 10.1021/Cr900069M  0.582
2009 Xu D, Guo H. Quantum mechanical/molecular mechanical and density functional theory studies of a prototypical zinc peptidase (carboxypeptidase A) suggest a general acid-general base mechanism. Journal of the American Chemical Society. 131: 9780-8. PMID 19552427 DOI: 10.1021/Ja9027988  0.397
2009 Lin SY, Guo H, Lendvay G, Xie D. Effects of reactant rotational excitation on H + O2--> OH + O reaction rate constant: quantum wave packet, quasi-classical trajectory and phase space theory calculations. Physical Chemistry Chemical Physics : Pccp. 11: 4715-21. PMID 19492124 DOI: 10.1039/B822746M  0.652
2009 Zhou S, Li Z, Xie D, Lin SY, Guo H. An ab initio global potential-energy surface for NH2(A(2)A') and vibrational spectrum of the Renner-Teller A(2)A'-X(2)A" system. The Journal of Chemical Physics. 130: 184307. PMID 19449921 DOI: 10.1063/1.3125511  0.665
2009 Sun Z, Lee SY, Guo H, Zhang DH. Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations. The Journal of Chemical Physics. 130: 174102. PMID 19425764 DOI: 10.1063/1.3126363  0.505
2009 Lin S, Xie D, Guo H. Ab initio potential energy surfaces for the ground (X1A') and excited (A1A'') electronic states of HGeBr and the Absorption and emission spectra of HGeBr/DGeBr. The Journal of Physical Chemistry. A. 113: 7314-21. PMID 19290597 DOI: 10.1021/Jp810990J  0.646
2009 Lin SY, Guo H. Adiabatic and nonadiabatic state-to-state quantum dynamics for O(1D) + H2(X1Sigma(g)+, nu(i) = j(i) = 0) --> OH(X2Pi, nu(f), j(f)) + H(2S) reaction. The Journal of Physical Chemistry. A. 113: 4285-93. PMID 19278257 DOI: 10.1021/jp810948k  0.354
2009 Lin SY, Guo H. Energy dependence of differential and integral cross sections for O((1)D)+H(2)(upsilon(i)=0,j(i)=0)-->OH(upsilon(f),j(f))+H reaction. The Journal of Chemical Physics. 129: 124311. PMID 19045027 DOI: 10.1063/1.2981063  0.359
2009 Sun Z, Lee S, Guo H, Zhang DH. Erratum: “Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations” [J. Chem. Phys. 130, 174102 (2009)] The Journal of Chemical Physics. 131: 049906. DOI: 10.1063/1.3188777  0.417
2008 Lin S, Xie D, Guo H. Ab initio potential energy surfaces for both the ground (X (1)A') and excited (A (1)A") electronic states of HGeCl and the absorption and emission spectra of HGeCl/DGeCl. The Journal of Chemical Physics. 129: 154313. PMID 19045199 DOI: 10.1063/1.2994736  0.649
2008 Lai W, Lin SY, Xie D, Guo H. Full-dimensional quantum dynamics of A-state photodissociation of ammonia: absorption spectra. The Journal of Chemical Physics. 129: 154311. PMID 19045197 DOI: 10.1063/1.2996357  0.656
2008 Sun Z, Zhang DH, Xu C, Zhou S, Xie D, Lendvay G, Lee SY, Lin SY, Guo H. State-to-state dynamics of H + O2 reaction, evidence for nonstatistical behavior. Journal of the American Chemical Society. 130: 14962-3. PMID 18921998 DOI: 10.1021/Ja8068616  0.687
2008 Li Z, Wang L, Ran H, Xie D, Blinov N, Roy PN, Guo H. Path integral Monte Carlo study of CO2 solvation in 4He clusters. The Journal of Chemical Physics. 128: 224513. PMID 18554035 DOI: 10.1063/1.2938367  0.593
2008 Zhou S, Xie D, Lin SY, Guo H, Guo H. A new ab initio potential-energy surface for NH2(X 2A") and quantum studies of NH2 vibrational spectrum and rate constant for the N(2D)+H2-->NH+H reaction. The Journal of Chemical Physics. 128: 224316. PMID 18554022 DOI: 10.1063/1.2939016  0.662
2008 Li L, Li Z, Wang C, Xu D, Mariano PS, Guo H, Dunaway-Mariano D. The electrostatic driving force for nucleophilic catalysis in L-arginine deiminase: a combined experimental and theoretical study. Biochemistry. 47: 4721-32. PMID 18366187 DOI: 10.1021/Bi7023496  0.338
2008 Riccardi D, König P, Guo H, Cui Q. Proton transfer in carbonic anhydrase is controlled by electrostatics rather than the orientation of the acceptor. Biochemistry. 47: 2369-78. PMID 18247480 DOI: 10.1021/Bi701950J  0.34
2008 Lin SY, Guo H, Honvault P, Xu C, Xie D. Accurate quantum mechanical calculations of differential and integral cross sections and rate constant for the O+OH reaction using an ab initio potential energy surface. The Journal of Chemical Physics. 128: 014303. PMID 18190192 DOI: 10.1063/1.2812559  0.679
2008 Lin SY, Sun Z, Guo H, Zhang DH, Honvault P, Xie D, Lee SY. Fully Coriolis-coupled quantum studies of the H + O2 (upsilon i = 0-2, j i = 0,1) --> OH + O reaction on an accurate potential energy surface: integral cross sections and rate constants. The Journal of Physical Chemistry. A. 112: 602-11. PMID 18181592 DOI: 10.1021/Jp7098637  0.689
2008 Quan D, Herbst E, Millar TJ, Hassel GE, Lin SY, Guo H, Honvault P, Xie D. New theoretical results concerning the interstellar abundance of molecular oxygen Astrophysical Journal. 681: 1318-1326. DOI: 10.1086/588007  0.326
2008 Zhou S, Xie D, Lin SY, Guo H. Publisher’s Note: “A new ab initio potential-energy surface for NH2(X2A″) and quantum studies of NH2 vibrational spectrum and rate constant for the N(D2)+H2→NH+H reaction” [J. Chem. Phys. 128, 224316 (2008)] The Journal of Chemical Physics. 129: 129902. DOI: 10.1063/1.2985811  0.436
2008 Jorfi M, Honvault P, Halvick P, Lin S, Guo H. Quasiclassical trajectory scattering calculations for the OH+O→H+O2 reaction: Cross sections and rate constants Chemical Physics Letters. 462: 53-57. DOI: 10.1016/J.Cplett.2008.07.069  0.478
2008 Zhou S, Xie D, Xu D, Guo H, Field RW. Theoretical emission spectra of HNC(over(A, ̃)1 A″) on a new ab initio potential energy surface Chemical Physics Letters. 455: 145-150. DOI: 10.1016/J.Cplett.2008.02.064  0.455
2008 Lin SY, Guo H, Honvault P. Quantum dynamics of C(3P)+OH(X2Π)→H(2S)+CO(X1Σ+) reaction Chemical Physics Letters. 453: 140-144. DOI: 10.1016/J.Cplett.2008.01.030  0.428
2008 Lendvay G, Xie D, Guo H. Mechanistic insights into the H+O2→OH+O reaction from quasi-classical trajectory studies on a new ab initio potential energy surface Chemical Physics. 349: 181-187. DOI: 10.1016/J.Chemphys.2008.02.022  0.45
2007 Xu D, Guo H, Cui Q. Antibiotic deactivation by a dizinc beta-lactamase: mechanistic insights from QM/MM and DFT studies. Journal of the American Chemical Society. 129: 10814-22. PMID 17691780 DOI: 10.1021/Ja072532M  0.349
2007 Xu C, Xie D, Honvault P, Lin SY, Guo H. Rate constant for OH(2 Pi)+O(3P)-->H(2S)+O2(3 Sigma g-) reaction on an improved ab initio potential energy surface and implications for the interstellar oxygen problem. The Journal of Chemical Physics. 127: 024304. PMID 17640125 DOI: 10.1063/1.2753484  0.663
2007 Xu C, Jiang B, Xie D, Farantos SC, Lin SY, Guo H. Analysis of the HO2 vibrational spectrum on an accurate ab initio potential energy surface. The Journal of Physical Chemistry. A. 111: 10353-61. PMID 17602457 DOI: 10.1021/Jp072319C  0.742
2007 Honvault P, Lin SY, Xie D, Guo H. Differential and integral cross sections for the H + O2 --> OH + O combustion reaction. The Journal of Physical Chemistry. A. 111: 5349-52. PMID 17547384 DOI: 10.1021/Jp072904D  0.633
2007 Zhang L, Xie D, Xu D, Guo H. Supermolecule density functional calculations suggest a key role for solvent in alkaline hydrolysis of p-nitrophenyl phosphate. Chemical Communications (Cambridge, England). 1638-40. PMID 17530085 DOI: 10.1039/B617946K  0.582
2007 Wang C, Xu D, Zhang L, Xie D, Guo H. Molecular dynamics and density functional studies of substrate binding and catalysis of arginine deiminase. The Journal of Physical Chemistry. B. 111: 3267-73. PMID 17388453 DOI: 10.1021/Jp067541G  0.552
2007 Lin SY, Bañares L, Guo H. Differential and integral cross sections of the N(2D)+H2-->NH+H reaction from exact quantum and quasi-classical trajectory calculations. The Journal of Physical Chemistry. A. 111: 2376-84. PMID 17388329 DOI: 10.1021/JP0682715  0.357
2007 Xie D, Xu C, Ho TS, Rabitz H, Lendvay G, Lin SY, Guo H. Global analytical potential energy surfaces for HO2(X2A") based on high-level ab initio calculations. The Journal of Chemical Physics. 126: 074315. PMID 17328613 DOI: 10.1063/1.2446994  0.692
2007 Wyngarden AL, Mar KA, Boering KA, Lin JJ, Lee YT, Lin SY, Guo H, Lendvay G. Nonstatistical behavior of reactive scattering in the (18)O+(32)O(2) isotope exchange reaction. Journal of the American Chemical Society. 129: 2866-70. PMID 17300194 DOI: 10.1021/Ja0668163  0.43
2007 Lin SY, Guo H, Honvault P, Xie D. Quantum dynamics of the H + O2 --> O + OH reaction on an accurate ab initio potential energy surface. The Journal of Physical Chemistry. B. 110: 23641-3. PMID 17125321 DOI: 10.1021/Jp0658039  0.681
2007 Lin SY, Xie D, Guo H. Revelation of non-statistical behavior in HO2 vibration by a new ab initio potential energy surface. The Journal of Chemical Physics. 125: 091103. PMID 16965065 DOI: 10.1063/1.2349476  0.665
2007 Lin SY, Guo H. Exact quantum dynamics of N(2D) + H2 --> NH + H reaction: cross-sections, rate constants, and dependence on reactant rotation. The Journal of Chemical Physics. 124: 031101. PMID 16438560 DOI: 10.1063/1.2163871  0.363
2007 Lin SY, Rackham EJ, Guo H. Quantum mechanical rate constants for H + O2 <--> O + OH and H + O2 --> HO2 reactions. The Journal of Physical Chemistry. A. 110: 1534-40. PMID 16435814 DOI: 10.1021/JP053555V  0.323
2007 Xu C, Xie D, Zhang DH, Lin SY, Guo H. A new ab initio potential-energy surface of HO2(X2A") and quantum studies of HO2 vibrational spectrum and rate constants for the H + O2 <--> O + OH reactions. The Journal of Chemical Physics. 122: 244305. PMID 16035755 DOI: 10.1063/1.1944290  0.692
2007 Lin SY, Guo H. Reactions of C(1D) with H2 and its deuterated isotopomers, a wave packet study. The Journal of Chemical Physics. 121: 1285-92. PMID 15260670 DOI: 10.1063/1.1764502  0.367
2007 Ran H, Xie D, Guo H. Theoretical studies of over(C, ∼)1 B2 absorption spectra of SO2 isotopomers Chemical Physics Letters. 439: 280-283. DOI: 10.1016/J.Cplett.2007.03.103  0.391
2006 Wang J, Li H, Lou B, Zu L, Guo H, Wang W. Enantio- and diastereoselective Michael addition reactions of unmodified aldehydes and ketones with nitroolefins catalyzed by a pyrrolidine sulfonamide. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 4321-32. PMID 16575937 DOI: 10.1002/Chem.200600115  0.373
2006 Riccardi D, Schaefer P, Yang Y, Yu H, Ghosh N, Prat-Resina X, König P, Li G, Xu D, Guo H, Elstner M, Cui Q. Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes. The Journal of Physical Chemistry. B. 110: 6458-69. PMID 16570942 DOI: 10.1021/Jp056361O  0.344
2006 Xu D, Xie D, Guo H. Catalytic mechanism of class B2 metallo-beta-lactamase. The Journal of Biological Chemistry. 281: 8740-7. PMID 16423823 DOI: 10.1074/Jbc.M512517200  0.542
2006 Wu J, Xu D, Lu X, Wang C, Guo H, Dunaway-Mariano D. Contributions of long-range electrostatic interactions to 4-chlorobenzoyl-CoA dehalogenase catalysis: a combined theoretical and experimental study. Biochemistry. 45: 102-12. PMID 16388585 DOI: 10.1021/Bi051477W  0.331
2006 Lin SY, Guo H, Farantos SC. Resonances of CH2(a 1A1) and their roles in unimolecular and bimolecular reactions. The Journal of Chemical Physics. 122: 124308. PMID 15836379 DOI: 10.1063/1.1866094  0.662
2006 Ying Lin S, Guo H. Quantum statistical and wave packet studies of insertion reactions of S(1D) with H2, HD, and D2. The Journal of Chemical Physics. 122: 074304. PMID 15743229 DOI: 10.1063/1.1851500  0.326
2006 Lin SY, Guo H. A wave packet based statistical approach to complex-forming reactions. The Journal of Chemical Physics. 120: 9907-10. PMID 15268008 DOI: 10.1063/1.1756584  0.372
2006 Lin SY, Guo H. Quantum state-to-state cross sections for atom-diatom reactions: A Chebyshev real wave-packet approach Physical Review A. 74. DOI: 10.1103/Physreva.74.022703  0.407
2005 Xie D, Xu D, Zhang L, Guo H. Theoretical study of general base-catalyzed hydrolysis of aryl esters and implications for enzymatic reactions. The Journal of Physical Chemistry. B. 109: 5259-66. PMID 16863192 DOI: 10.1021/Jp0506181  0.64
2005 Xu D, Guo H, Liu Y, York DM. Theoretical studies of dissociative phosphoryl transfer in interconversion of phosphoenolpyruvate to phosphonopyruvate: solvent effects, thio effects, and implications for enzymatic reactions. The Journal of Physical Chemistry. B. 109: 13827-34. PMID 16852731 DOI: 10.1021/Jp051042I  0.425
2005 Zhang L, Xie D, Xu D, Guo H. Reactivity of metaphosphate and thiometaphosphate in water: a DFT study. The Journal of Physical Chemistry. A. 109: 11295-303. PMID 16331914 DOI: 10.1021/Jp054430T  0.568
2005 Xu D, Zhou Y, Xie D, Guo H. Antibiotic binding to monozinc CphA beta-lactamase from Aeromonas hydropila: quantum mechanical/molecular mechanical and density functional theory studies. Journal of Medicinal Chemistry. 48: 6679-89. PMID 16220984 DOI: 10.1021/Jm0505112  0.51
2005 Wang J, Li H, Mei Y, Lou B, Xu D, Xie D, Guo H, Wang W. Direct, facile aldehyde and ketone alpha-selenenylation reactions promoted by L-prolinamide and pyrrolidine sulfonamide organocatalysts. The Journal of Organic Chemistry. 70: 5678-87. PMID 15989353 DOI: 10.1021/Jo0506940  0.593
2005 Xie D, Zhou Y, Xu D, Guo H. Solvent effect on concertedness of the transition state in the hydrolysis of p-nitrophenyl acetate. Organic Letters. 7: 2093-5. PMID 15901142 DOI: 10.1021/ol0502836  0.57
2005 Li H, Xie D, Guo H. A reliable ab initio potential energy surface and vibrational states for the ground electronic state of HgH2(X1Sigma+g). The Journal of Chemical Physics. 122: 144314. PMID 15847529 DOI: 10.1063/1.1876132  0.626
2005 Li S, Xie D, Gong B, Guo H. Stability of a new class of unnatural hydrogen-bonded molecular duplexes: A computational study Chemical Physics Letters. 410: 264-268. DOI: 10.1016/J.Cplett.2005.05.076  0.304
2004 Xu D, Wei Y, Wu J, Dunaway-Mariano D, Guo H, Cui Q, Gao J. QM/MM studies of the enzyme-catalyzed dechlorination of 4-chlorobenzoyl-CoA provide insight into reaction energetics. Journal of the American Chemical Society. 126: 13649-58. PMID 15493922 DOI: 10.1021/Ja0460211  0.376
2004 Yuan L, Feng W, Yamato K, Sanford AR, Xu D, Guo H, Gong B. Highly efficient, one-step macrocyclizations assisted by the folding and preorganization of precursor oligomers. Journal of the American Chemical Society. 126: 11120-1. PMID 15355071 DOI: 10.1021/Ja0474547  0.321
2004 Li H, Xie D, Guo H. An ab initio potential energy surface and vibrational states of MgH2(1(1)A'). The Journal of Chemical Physics. 121: 4156-63. PMID 15332962 DOI: 10.1063/1.1777215  0.626
2004 Li H, Xie D, Guo H. An ab initio potential energy surface and predissociative resonances of HArF. The Journal of Chemical Physics. 120: 4273-80. PMID 15268596 DOI: 10.1063/1.1643714  0.627
2004 Xu D, Guo H, Gao J, Cui Q. A QM/MM study of a nucleophilic aromatic substitution reaction catalyzed by 4-chlorobenzoyl-CoA dehalogenase. Chemical Communications (Cambridge, England). 892-3. PMID 15045116 DOI: 10.1039/B401159G  0.371
2004 Farantos SC, Lin SY, Guo H. A regular isomerization path among chaotic vibrational states of CH2(a˜1A1) Chemical Physics Letters. 399: 260-265. DOI: 10.1016/J.Cplett.2004.10.018  0.631
2004 Ying Lin S, Guo H. Quantum integral cross-section and rate constant of the O(1D)+H2 → OH+H reaction on a new potential energy surface Chemical Physics Letters. 385: 193-197. DOI: 10.1016/J.Cplett.2003.12.090  0.472
2003 XU D, GUO H, XIE D. THEORETICAL STUDIES OF $\tilde{A}{}^1 A^{\prime\prime}\to\tilde{X}{}^1 A^\prime$ RESONANCE EMISSION SPECTRA OF HCN/DCN USING SINGLE LANCZOS PROPAGATION METHOD Journal of Theoretical and Computational Chemistry. 2: 639-648. DOI: 10.1142/S0219633603000707  0.429
2003 Xu D, Chen R, Guo H. Probing highly excited vibrational eigenfunctions using a modified single Lanczos propagation method: Application to acetylene (HCCH) The Journal of Chemical Physics. 118: 7273. DOI: 10.1063/1.1562626  0.415
2003 Lin SY, Guo H. Full-dimensional quantum wave packet study of collision-induced vibrational relaxation between para-H2 Chemical Physics. 289: 191-199. DOI: 10.1016/S0301-0104(03)00020-X  0.413
2003 Xu D, Guo H, Zou S, Bowman J. A scaled ab initio potential energy surface for acetylene and vinylidene Chemical Physics Letters. 377: 582-588. DOI: 10.1016/S0009-2614(03)01184-9  0.447
2002 Zhou C, Xie D, Chen R, Yan G, Guo H, Tyng V, Kellman ME. Quantum calculation of highly excited vibrational energy levels of CS2(X) on a new empirical potential energy surface and semiclassical analysis of 1:2 Fermi resonance. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 58: 727-46. PMID 11991492 DOI: 10.1016/S1386-1425(01)00666-7  0.649
2002 GUO H, CHEN R, XIE D. CALCULATION OF TRANSITION AMPLITUDES WITH A SINGLE LANCZOS PROPAGATION Journal of Theoretical and Computational Chemistry. 1: 173-185. DOI: 10.1142/S0219633602000129  0.344
2002 Xu D, Xie D, Guo H. Theoretical study of predissociation dynamics of HCN/DCN in their first absorption bands The Journal of Chemical Physics. 116: 10626-10635. DOI: 10.1063/1.1480874  0.457
2002 Xie D, Li S, Guo H. Direct calculation of cumulative reaction probabilities from Chebyshev correlation functions The Journal of Chemical Physics. 116: 6391-6396. DOI: 10.1063/1.1461809  0.422
2002 Xu D, Xie D, Guo H. Predissociation of HCN/DCN in Two Lowest-Lying Singlet Excited States:  Effect of Fermi Resonances on Spectra and Dynamics The Journal of Physical Chemistry A. 106: 10174-10183. DOI: 10.1021/Jp021442V  0.45
2002 Xu D, Li G, Xie D, Guo H. Full-dimensional quantum calculations of vibrational energy levels of acetylene (HCCH) up to 13,000 cm−1 Chemical Physics Letters. 365: 480-486. DOI: 10.1016/S0009-2614(02)01503-8  0.456
2001 Xie D, Guo H, Peterson KA. Ab initio characterization of low-lying triplet state potential-energy surfaces and vibrational frequencies in the Wulf band of ozone Journal of Chemical Physics. 115: 10404-10408. DOI: 10.1063/1.1417502  0.413
2001 Li S, Li G, Guo H. A single Lanczos propagation method for calculating transition amplitudes. III. S-matrix elements with a complex-symmetric Hamiltonian The Journal of Chemical Physics. 115: 9637-9643. DOI: 10.1063/1.1413984  0.348
2001 Chen R, Ma G, Guo H. Six-dimensional quantum calculations of highly excited vibrational energy levels of hydrogen peroxide and its deuterated isotopomers The Journal of Chemical Physics. 114: 4763-4774. DOI: 10.1063/1.1348274  0.432
2001 Chen R, Guo H. A single Lanczos propagation method for calculating transition amplitudes. II. Modified QL and symmetry adaptation The Journal of Chemical Physics. 114: 1467-1472. DOI: 10.1063/1.1331356  0.343
2001 Xu D, Xie D, Guo H. A new ab initio potential energy surface of HCN(11A″) and the predissociative resonances of HCN and DCN Chemical Physics Letters. 345: 517-524. DOI: 10.1016/S0009-2614(01)00924-1  0.451
2000 Xie D, Guo H, Peterson KA. Accurate ab initio near-equilibrium potential energy and dipole moment functions of the ground electronic state of ozone The Journal of Chemical Physics. 112: 8378-8386. DOI: 10.1063/1.481442  0.444
2000 Xie D, Guo H, Amatatsu Y, Kosloff R. Three-dimensional photodissociation dynamics of rotational state selected methyl iodide Journal of Physical Chemistry A. 104: 1009-1019. DOI: 10.1021/Jp9932463  0.462
2000 Xie D, Guo H. Dynamics of rare gas desorption from Pt(111) induced by collisions with photogenerated hot oxygen atoms Surface Science. 447: 219-228. DOI: 10.1016/S0039-6028(99)01188-7  0.362
2000 Guo H, Ma G. Effect of vibrational relaxation on DIET: a density matrix treatment Surface Science. 451: 7-11. DOI: 10.1016/S0039-6028(00)00003-0  0.352
2000 Ma G, Guo H. Barrier crossing in a dissipative environment: a reduced density matrix treatment of STM-induced atom transfer dynamics Chemical Physics Letters. 317: 315-321. DOI: 10.1016/S0009-2614(99)01380-9  0.392
2000 Xie D, Guo H, Bludský O, Nachtigall P. Absorption and resonance emission spectra of SO2(X̃1A1/C̃1B2) calculated from ab initio potential energy and transition dipole moment surfaces Chemical Physics Letters. 329: 503-510. DOI: 10.1016/S0009-2614(00)01049-6  0.402
2000 Chen R, Ma G, Guo H. Full-dimensional quantum calculation of the vibrational energy levels of hydrogen peroxide (HOOH) Chemical Physics Letters. 320: 567-574. DOI: 10.1016/S0009-2614(00)00254-2  0.403
2000 Parsons B, Butler LJ, Xie D, Guo H. A combined experimental and theoretical study of resonance emission spectra of SO2(C̃ ) Chemical Physics Letters. 320: 499-506. DOI: 10.1016/S0009-2614(00)00253-0  0.359
1999 Chen R, Guo H. A single Lanczos propagation method for calculating transition amplitudes The Journal of Chemical Physics. 111: 9944-9951. DOI: 10.1063/1.480347  0.337
1999 Guo H, Ma G. Dissipative quantum dynamics in discrete energy representation: Photon-stimulated desorption of NO from metals The Journal of Chemical Physics. 111: 8595-8604. DOI: 10.1063/1.480220  0.386
1999 Xie D, Ma G, Guo H. Quantum calculations of highly excited vibrational spectrum of sulfur dioxide. III. Emission spectra from the C̃ 1B2 state The Journal of Chemical Physics. 111: 7782-7788. DOI: 10.1063/1.480113  0.423
1999 Chen R, Guo H, Skokov S, Bowman JM. Theoretical studies of rotation induced Fermi resonances in HOCl The Journal of Chemical Physics. 111: 7290-7297. DOI: 10.1063/1.480053  0.385
1999 Ma G, Guo H. Quantum calculations of highly excited vibrational spectrum of sulfur dioxide. II. Normal to local mode transition and quantum stochasticity The Journal of Chemical Physics. 111: 4032-4040. DOI: 10.1063/1.479705  0.444
1999 Ma G, Chen R, Guo H. Quantum calculations of highly excited vibrational spectrum of sulfur dioxide. I. Eigenenergies and assignments up to 15 000 cm−1 The Journal of Chemical Physics. 110: 8408-8416. DOI: 10.1063/1.478749  0.457
1999 Guo H, Saalfrank P, Seideman T. Theory of photoinduced surface reactions of admolecules Progress in Surface Science. 62: 239-303. DOI: 10.1016/S0079-6816(99)00013-1  0.405
1999 Chen R, Guo H. The Chebyshev propagator for quantum systems Computer Physics Communications. 119: 19-31. DOI: 10.1016/S0010-4655(98)00179-9  0.322
1999 Prosmiti R, Farantos S, Guo H. Assigning the transition from normal to local vibrational mode in SO2 by periodic orbits Chemical Physics Letters. 311: 241-247. DOI: 10.1016/S0009-2614(99)00850-7  0.605
1999 Chen R, Guo H. A low-storage filter-diagonalization method to calculate expectation values of operators non-commutative with the Hamiltonian: Vibrational assignment of HOCl Chemical Physics Letters. 308: 123-130. DOI: 10.1016/S0009-2614(99)00582-5  0.329
1999 Xie D, Guo H. A refined near-equilibrium potential energy surface and the absorption spectrum of OClO(Ã2A2) Chemical Physics Letters. 307: 109-116. DOI: 10.1016/S0009-2614(99)00494-7  0.442
1998 Chen R, Guo H, Liu L, Muckerman JT. Symmetry-adapted filter diagonalization: Calculation of the vibrational spectrum of planar acetylene from correlation functions Journal of Chemical Physics. 109: 7128-7136. DOI: 10.1063/1.477396  0.33
1998 Chen R, Guo H. Discrete energy representation and generalized propagation of physical systems The Journal of Chemical Physics. 108: 6068-6077. DOI: 10.1063/1.476017  0.345
1998 Guo H. An efficient method to calculate resonance Raman amplitudes via polynomial propagation Chemical Physics Letters. 289: 396-402. DOI: 10.1016/S0009-2614(98)00432-1  0.335
1998 Chen F, Guo H. Influence of the ground-state potential on the product rotational/translational correlation in the photon-stimulated desorption of NO Chemical Physics Letters. 286: 205-210. DOI: 10.1016/S0009-2614(98)00099-2  0.409
1997 Setzler JV, Bechtel J, Guo H, Schatz GC. A further theoretical exploration of the surface-aligned photo-initiated H+CO2 reaction: Surface motion and temperature dependence The Journal of Chemical Physics. 107: 9176-9184. DOI: 10.1063/1.475209  0.503
1997 Seideman T, Guo H. Theory of desorption induced by electronic transitions. II. The strong interaction regime Journal of Chemical Physics. 107: 8627-8636. DOI: 10.1063/1.475015  0.384
1997 Guo H. Two-dimensional wave packet studies of photon-stimulated desorption of NO from a metal surface induced by single and multiple electronic excitations The Journal of Chemical Physics. 106: 1967-1977. DOI: 10.1063/1.473333  0.453
1997 Setzler JV, Guo H, Schatz GC. Photoinitiated Reaction Dynamics between Aligned Adsorbates on Solid Surfaces:  A Theoretical Exploration of the H + CO2System on LiF(001) The Journal of Physical Chemistry B. 101: 5352-5361. DOI: 10.1021/Jp970178G  0.532
1997 Guo H, Liu L. Perturbative treatments of photo-stimulated desorption and dissociation on metal surfaces induced by single and multiple electronic transitions Surface Science. 372: 337-349. DOI: 10.1016/S0039-6028(96)01104-1  0.362
1997 Chen R, Guo H. Benchmark calculations of bound states of HO2 via basic Lanczos algorithm Chemical Physics Letters. 277: 191-198. DOI: 10.1016/S0009-2614(97)00907-X  0.315
1997 Chen R, Guo H. Determination of Eigenstates via Lanczos-Based Forward Substitution and Filter-Diagonalization Journal of Computational Physics. 136: 494-502. DOI: 10.1006/Jcph.1997.5777  0.336
1996 Chen R, Guo H. Evolution of quantum system in order domain of Chebyshev operator The Journal of Chemical Physics. 105: 3569-3578. DOI: 10.1063/1.472228  0.329
1996 Liu L, Guo H, Seideman T. A coherent transition model for photodesorption from metals: NH3/Cu The Journal of Chemical Physics. 104: 8757-8767. DOI: 10.1063/1.471565  0.452
1996 Liu L, Guo H. Theoretical study of vibrational excitation of ammonia scattered from Cu Chemical Physics. 205: 179-190. DOI: 10.1016/0301-0104(95)00374-6  0.419
1996 Chen R, Guo H. An accurate spectral method with arbitrarily large time step sizes Chemical Physics Letters. 252: 201-205. DOI: 10.1016/0009-2614(96)00147-9  0.306
1995 Seideman T, Guo H. Photodissociation of HCl+/MgO(001): The static and dynamic effects of the surface The Journal of Chemical Physics. 103: 2745-2757. DOI: 10.1063/1.470509  0.453
1995 Guo H, Seideman T. Quantum mechanical studies of photodesorption of ammonia from a metal surface: Isotope effects, final state distributions, and desorption mechanisms Journal of Chemical Physics. 103: 9062-9073. DOI: 10.1063/1.470017  0.481
1995 Liu L, Fang J, Guo H. How many configurations are needed in a time‐dependent Hartree treatment of the photodissociation of ICN? The Journal of Chemical Physics. 102: 2404-2412. DOI: 10.1063/1.468671  0.397
1995 Fang J, Guo H. Quantum dynamics within the multiconfiguration time-dependent Hartree approximation Journal of Molecular Structure: Theochem. 341: 201-215. DOI: 10.1016/0166-1280(95)04126-Q  0.363
1995 Guo H. Wave packet dynamics of photon- and electron-stimulated desorption of ammonia from surfaces Chemical Physics Letters. 240: 393-399. DOI: 10.1016/0009-2614(95)00549-J  0.434
1995 Liu L, Guo H. Quantum/classical hybrid dynamics of I2(A) photodissociation and recombination in matrix Ar, linear chain model Chemical Physics Letters. 237: 299-307. DOI: 10.1016/0009-2614(95)00318-X  0.395
1995 Fang J, Guo H. Four-dimensional quantum dynamics of the CH3I/MgO photodissociation Chemical Physics Letters. 235: 341-346. DOI: 10.1016/0009-2614(95)00103-B  0.372
1994 Guo H, Zewail AH. Femtosecond real-time probing of reactions. XIV. Rydberg states of methyl iodide Canadian Journal of Chemistry. 72: 947-957. DOI: 10.1139/V94-123  0.455
1994 Fang J, Guo H. Exact quantum and time‐dependent Hartree studies of the HBr/LiF(001) photodissociation dynamics The Journal of Chemical Physics. 101: 1231-1241. DOI: 10.1063/1.467816  0.482
1994 Guo H, Liu L, Lao K. Non-perturbative time-dependent quantal dynamics of superexchange in electron transfer processes Chemical Physics Letters. 218: 212-220. DOI: 10.1016/0009-2614(93)E1473-T  0.346
1993 Guo H. The effect of nonadiabatic coupling in the predissociation dynamics of IBr The Journal of Chemical Physics. 99: 1685-1692. DOI: 10.1063/1.465285  0.344
1993 Huang Z, Guo H. A novel method for simulating atoms and molecules interacting with ionic surfaces Surface Science. 286: 182-189. DOI: 10.1016/0167-2584(93)90628-V  0.324
1993 Janssen M, Dantus M, Guo H, Zewail A. Femtosecond reaction dynamics of Rydberg states. Methyl iodide Chemical Physics Letters. 214: 281-289. DOI: 10.1016/0009-2614(93)85635-2  0.417
1992 Guo H, Schatz GC. Comment on: Time‐dependent Hartree approximation applied to the photodissociation of ICN The Journal of Chemical Physics. 97: 7853-7854. DOI: 10.1063/1.463460  0.398
1992 Guo H. Three‐dimensional photodissociation dynamics of methyl iodide The Journal of Chemical Physics. 96: 6629-6642. DOI: 10.1063/1.462602  0.359
1992 Huang Z, Guo H. Simulation of photodissociation dynamics of HBr adsorbed on a LiF (001) surface The Journal of Chemical Physics. 96: 8564-8573. DOI: 10.1063/1.462309  0.4
1992 Guo H. Femtosecond dynamics of a predissociative Rydberg state of methyl iodide Chemical Physics Letters. 193: 527-531. DOI: 10.1016/0009-2614(92)85843-Y  0.37
1991 Guo H, Schatz GC. A reduced dimension quantum wave packet study of photodissociation dynamics of diatomic molecules on surfaces The Journal of Chemical Physics. 94: 379-387. DOI: 10.1063/1.460353  0.503
1991 Guo H, Lao KQ, Schatz GC, Hammerich AD. Quantum nonadiabatic effects in the photodissociation of vibrationally excited CH3I The Journal of Chemical Physics. 94: 6562-6568. DOI: 10.1063/1.460283  0.54
1991 Guo H, Schatz GC. Polarized resonance Raman spectrum as a probe of nonadiabatic transitions in photodissociation: a theoretical treatment The Journal of Physical Chemistry. 95: 3091-3096. DOI: 10.1021/J100161A026  0.394
1991 Guo H, Schatz GC. A mechanism for the quenching of I* in photodissociation of methyl iodide adsorbed on a MgO surface Chemical Physics Letters. 184: 245-250. DOI: 10.1016/0009-2614(91)87195-H  0.485
1991 Guo H. A three-dimensional wavepacket study on photodissociation dynamics of methyl iodide Chemical Physics Letters. 187: 360-366. DOI: 10.1016/0009-2614(91)80266-Z  0.463
1990 Guo H, Schatz GC. Time‐dependent dynamics of methyl iodide photodissociation in the first continuum The Journal of Chemical Physics. 93: 393-402. DOI: 10.1063/1.459538  0.525
1990 Guo H, Schatz GC. Nonadiabatic effects in photodissociation dynamics: A quantum mechanical study of ICN photodissociation in the A continuum The Journal of Chemical Physics. 92: 1634-1642. DOI: 10.1063/1.458097  0.525
1989 Guo H. The B̃-state photodissociation of water a classical trajectory study Molecular Physics. 68: 249-254. DOI: 10.1080/00268978900102101  0.345
1988 Braga JP, Guo H, Murrell JN, Dunne LJ. A comparative study of quantum mechanical and classical trajectory calculations for an A + BC collinear non-adiabatic collision Molecular Physics. 65: 909-923. DOI: 10.1080/00268978800101491  0.623
1988 Guo H, Murrell JN. A classical trajectory study of the Ã-state photodissociation of the water molecule Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 84: 949-959. DOI: 10.1039/F29888400949  0.606
1987 Dunne L, Guo H, Murrell J. The role of the[Btilde]-[Xtilde]conical intersection in the photodissociation of water Molecular Physics. 62: 283-294. DOI: 10.1080/00268978700102201  0.588
1987 Murrell JN, Guo H. Potential-energy functions for the ground states of CO2, CS2 and OCS, and dynamical calculations on the reaction O(1D) + CS(1Σ+) → S(1D) + CO(1σ+) Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics. 83: 683-692. DOI: 10.1039/F29878300683  0.632
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