| Year |
Citation |
Score |
| 2024 |
Chen J, Gao Q, Zhou L, Hu X, Xie D. Isotope Effects on State-to-State Photodissociation Dynamics of DS in Its First Absorption Band. The Journal of Physical Chemistry. A. PMID 38430194 DOI: 10.1021/acs.jpca.4c00255 |
0.408 |
|
| 2023 |
Yu Y, Yang D, Zhou Y, Xie D. A New Full-Dimensional Intermolecular Potential Energy Surface and Rovibrational Energies of the HO-H Complex. The Journal of Physical Chemistry. A. PMID 38109882 DOI: 10.1021/acs.jpca.3c06805 |
0.308 |
|
| 2023 |
Han S, Xie C, Hu X, Yarkony DR, Guo H, Xie D. Quantum Dynamics of Photodissociation: Recent Advances and Challenges. The Journal of Physical Chemistry Letters. 10517-10530. PMID 37970789 DOI: 10.1021/acs.jpclett.3c02735 |
0.8 |
|
| 2023 |
Chen J, Zhang H, Zhou L, Hu X, Xie D. New accurate diabatic potential energy surfaces for the two lowest A'' states of HS and photodissociation dynamics in its first absorption band. Physical Chemistry Chemical Physics : Pccp. 25: 26032-26042. PMID 37750311 DOI: 10.1039/d3cp03026a |
0.429 |
|
| 2023 |
Wang J, An F, Chen J, Hu X, Guo H, Xie D. Accurate Full-Dimensional Global Diabatic Potential Energy Matrix for the Two Lowest-Lying Electronic States of the H + O ↔ HO + O Reaction. Journal of Chemical Theory and Computation. PMID 37161259 DOI: 10.1021/acs.jctc.3c00291 |
0.496 |
|
| 2023 |
Zhao Y, Chen J, Luo Z, Chang Y, Yang J, Zhang W, Wu G, Crane SW, Hansen CS, Ding H, An F, Hu X, Xie D, Ashfold MNR, Yuan K, et al. The vibronic state dependent predissociation of HS: determination of all fragmentation processes. Chemical Science. 14: 2501-2517. PMID 36908956 DOI: 10.1039/d2sc06988a |
0.335 |
|
| 2023 |
Yang D, Chai S, Xie D, Guo H. ABC+D: A time-independent coupled-channel quantum dynamics program for elastic and ro-vibrational inelastic scattering between atoms and triatomic molecules in full dimensionality. The Journal of Chemical Physics. 158: 054801. PMID 36754781 DOI: 10.1063/5.0137628 |
0.427 |
|
| 2023 |
Yang D, Guo H, Xie D. Recent advances in quantum theory on ro-vibrationally inelastic scattering. Physical Chemistry Chemical Physics : Pccp. PMID 36602236 DOI: 10.1039/d2cp05069b |
0.398 |
|
| 2022 |
Liu L, Yang D, Guo H, Xie D. Full-Dimensional Quantum Dynamics Studies of Ro-vibrationally Inelastic Scattering of HO with Ar: A Benchmark Test of the Rigid-Rotor Approximation. The Journal of Physical Chemistry. A. 127: 195-202. PMID 36574615 DOI: 10.1021/acs.jpca.2c07746 |
0.467 |
|
| 2022 |
Chai S, Chen Q, Yang D, Zhou Y, Xie D. Fully quantum calculations of the line shape parameters for 1-0 P(22) and P(31) lines of CO perturbed by He or Ar. The Journal of Chemical Physics. 157: 224301. PMID 36546801 DOI: 10.1063/5.0124989 |
0.558 |
|
| 2022 |
Liu Y, Huang J, Yang D, Xie D, Guo H. Global Full-Dimensional Potential Energy Surface for the Reaction NaRb + NaRb → Na + Rb and the Formation Rate and Lifetime of the NaRb Collision Complex. The Journal of Physical Chemistry. A. PMID 36417561 DOI: 10.1021/acs.jpca.2c06438 |
0.478 |
|
| 2022 |
Yang D, Xie D, Guo H. Extended coupled-states approximation for full-dimensional quantum treatments of rovibrationally inelastic scattering between atoms and triatomic molecules. The Journal of Chemical Physics. 157: 164111. PMID 36319411 DOI: 10.1063/5.0120536 |
0.414 |
|
| 2022 |
Sun G, Han S, Zheng X, Song Y, Qin Y, Dawes R, Xie D, Zhang J, Guo H. Unimolecular dissociation dynamics of electronically excited HCO(ÃA''): rotational control of nonadiabatic decay. Faraday Discussions. PMID 35781478 DOI: 10.1039/d2fd00011c |
0.805 |
|
| 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 |
0.56 |
|
| 2022 |
Zhou J, Chen H, Chen J, Wan D, Zhang H, Wang R, Xie D, Mao C. Mechanisms and Kinetics Studies of Butylated Hydroxytoluene Degradation to Isobutene. The Journal of Physical Chemistry. A. PMID 35549278 DOI: 10.1021/acs.jpca.2c01961 |
0.327 |
|
| 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 |
0.653 |
|
| 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 |
0.438 |
|
| 2022 |
Zhang S, Chen Q, Zuo J, Hu X, Xie D. Dissection of the Multichannel Reaction O(P) + CH: Differential Cross-Sections and Product Energy Distributions. Molecules (Basel, Switzerland). 27. PMID 35164017 DOI: 10.3390/molecules27030754 |
0.618 |
|
| 2021 |
Liu Q, Liu L, An F, Huang J, Zhou Y, Xie D. A full-dimensional ab initio intermolecular potential energy surface and rovibrational spectra for OC-HF and OC-DF. The Journal of Chemical Physics. 155: 084302. PMID 34470366 DOI: 10.1063/5.0061291 |
0.338 |
|
| 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 |
0.422 |
|
| 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 |
0.51 |
|
| 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 |
0.795 |
|
| 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 |
0.521 |
|
| 2021 |
Zhou B, Yang D, Xie D. Quantum dynamics of the energy transfer for vibrationally excited HF (v = 7) colliding with D (v = 0): Theory assessing experiment. The Journal of Chemical Physics. 154: 114303. PMID 33752381 DOI: 10.1063/5.0046452 |
0.387 |
|
| 2021 |
Zhao H, Xie D, Sun Z. Interaction-Asymptotic Region Decomposition Method for a Triatomic Reactive Scattering with Symmetry Adoption. The Journal of Physical Chemistry. A. PMID 33750132 DOI: 10.1021/acs.jpca.0c11438 |
0.309 |
|
| 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 |
0.695 |
|
| 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 |
0.681 |
|
| 2020 |
Gao XF, An F, Li H, Xie JC, Wang XD, Meng X, Wu B, Xie DQ, Tian SX. Probing the Potential Energy Surfaces of BrCN by Dissociative Electron Attachment. The Journal of Physical Chemistry Letters. 9110-9116. PMID 33049137 DOI: 10.1021/acs.jpclett.0c02991 |
0.336 |
|
| 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 |
0.421 |
|
| 2020 |
Chang Y, An F, Li Q, Luo Z, Che L, Yang J, Chen Z, Zhang W, Wu G, Hu X, Xie D, Yuan K, Yang X. Electronically Excited OH Super Rotors from Water Photodissociation by Using Vacuum Ultraviolet Free-Electron Laser Pulses. The Journal of Physical Chemistry Letters. PMID 32830973 DOI: 10.1021/Acs.Jpclett.0C02320 |
0.336 |
|
| 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 |
0.789 |
|
| 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 |
0.641 |
|
| 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 |
0.488 |
|
| 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 |
0.432 |
|
| 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 |
0.466 |
|
| 2020 |
Liu Q, Huang J, Zhou Y, Xie D. A full-dimensional ab initio intermolecular potential energy surface and ro-vibrational spectra for N-HF and N-DF. The Journal of Chemical Physics. 152: 084304. PMID 32113338 DOI: 10.1063/1.5141070 |
0.339 |
|
| 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 |
0.473 |
|
| 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 |
0.448 |
|
| 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 |
0.516 |
|
| 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 |
0.498 |
|
| 2019 |
Liu Y, Bai M, Song H, Xie D, Li J. Anomalous kinetics of the reaction between OH and HO on an accurate triplet state potential energy surface. Physical Chemistry Chemical Physics : Pccp. PMID 31161168 DOI: 10.1039/C9Cp01553A |
0.384 |
|
| 2019 |
Huang J, Yang D, Zhou Y, Xie D. A new full-dimensional ab initio intermolecular potential energy surface and vibrational states for (HF) and (DF). The Journal of Chemical Physics. 150: 154302. PMID 31005125 DOI: 10.1063/1.5090225 |
0.359 |
|
| 2019 |
Zhao H, Umer U, Hu X, Xie D, Sun Z. An interaction-asymptotic region decomposition method for general state-to-state reactive scatterings. The Journal of Chemical Physics. 150: 134105. PMID 30954049 DOI: 10.1063/1.5085651 |
0.333 |
|
| 2019 |
Chang Y, Yu Y, Wang H, Hu X, Li Q, Yang J, Su S, He Z, Chen Z, Che L, Wang X, Zhang W, Wu G, Xie D, Ashfold MNR, et al. Hydroxyl super rotors from vacuum ultraviolet photodissociation of water. Nature Communications. 10: 1250. PMID 30890696 DOI: 10.1038/S41467-019-09176-Z |
0.332 |
|
| 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 |
0.484 |
|
| 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 |
0.79 |
|
| 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 |
0.808 |
|
| 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 |
0.691 |
|
| 2018 |
Zhao H, Hu X, Xie D, Sun Z. Quantum wavepacket method for state-to-state reactive cross sections in hyperspherical coordinates. The Journal of Chemical Physics. 149: 174103. PMID 30409006 DOI: 10.1063/1.5042066 |
0.389 |
|
| 2018 |
Yang D, Hu X, Xie D. Quantum dynamics of vibration-vibration energy transfer for vibrationally excited HF colliding with H. Journal of Computational Chemistry. PMID 30306602 DOI: 10.1002/jcc.25598 |
0.434 |
|
| 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 |
0.771 |
|
| 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 |
0.302 |
|
| 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 |
0.499 |
|
| 2018 |
Yang D, Huang J, Zuo J, Hu X, Xie D. A full-dimensional potential energy surface and quantum dynamics of inelastic collision process for H-HF. The Journal of Chemical Physics. 148: 184301. PMID 29764151 DOI: 10.1063/1.5030384 |
0.432 |
|
| 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 |
0.499 |
|
| 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 |
0.491 |
|
| 2017 |
Lin GS, Xie C, Xie D. Three-Dimensional Diabatic Potential Energy Surfaces for the Photodissociation of Thiophenol. The Journal of Physical Chemistry. A. PMID 29045150 DOI: 10.1021/acs.jpca.7b09070 |
0.36 |
|
| 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 |
0.488 |
|
| 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 |
0.607 |
|
| 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 |
0.496 |
|
| 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 |
0.526 |
|
| 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 |
0.541 |
|
| 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 |
0.685 |
|
| 2016 |
Zhou Y, Xie D, Zhang Y. Amide Rotation Hindrance Predicts Proteolytic Resistance of Cystine-Knot Peptides. The Journal of Physical Chemistry Letters. PMID 26958702 DOI: 10.1021/Acs.Jpclett.6B00373 |
0.547 |
|
| 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 |
0.435 |
|
| 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 |
0.484 |
|
| 2015 |
Zhou L, Xie D. Full-Dimensional Quantum Dynamics of Vibrational Mediated Photodissociation of HOD in Its B Band. The Journal of Physical Chemistry. A. PMID 26204062 DOI: 10.1021/acs.jpca.5b05029 |
0.442 |
|
| 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 |
0.489 |
|
| 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 |
0.517 |
|
| 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 |
0.557 |
|
| 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 |
0.512 |
|
| 2015 |
Lei J, Zhou Y, Xie D, Zhang Y. Mechanistic insights into a classic wonder drug--aspirin. Journal of the American Chemical Society. 137: 70-3. PMID 25514511 DOI: 10.1021/Ja5112964 |
0.481 |
|
| 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 |
0.543 |
|
| 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 |
0.528 |
|
| 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 |
0.506 |
|
| 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 |
0.512 |
|
| 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 |
0.799 |
|
| 2014 |
Lin GS, Zhou L, Xie D. Theoretical study of the state-to-state photodissociation dynamics of the vibrationally excited water molecule in the B band. The Journal of Physical Chemistry. A. 118: 9220-7. PMID 24832490 DOI: 10.1021/jp503062s |
0.438 |
|
| 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 |
0.463 |
|
| 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 |
0.552 |
|
| 2013 |
Zhou L, Lin GS, Xie D. State to state photodissociation dynamics of D2O in the B band. The Journal of Chemical Physics. 139: 114303. PMID 24070286 DOI: 10.1063/1.4820792 |
0.404 |
|
| 2013 |
Wang L, Xie D, Le Roy RJ, Roy PN. A new six-dimensional potential energy surface for H2-N2O and its adiabatic-hindered-rotor treatment. The Journal of Chemical Physics. 139: 034312. PMID 23883032 DOI: 10.1063/1.4813527 |
0.623 |
|
| 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 |
0.46 |
|
| 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 |
0.435 |
|
| 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 |
0.443 |
|
| 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 |
0.52 |
|
| 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 |
0.539 |
|
| 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 |
0.531 |
|
| 2012 |
Lei J, Zhou Y, Xie D, Zhu H. A new ab initio intermolecular potential energy surface and predicted rotational spectra of the Kr-H2O complex. The Journal of Chemical Physics. 137: 224314. PMID 23249010 DOI: 10.1063/1.4770263 |
0.374 |
|
| 2012 |
Wang L, Xie D, Le Roy RJ, Roy PN. A new four-dimensional ab initio potential energy surface for N2O-He and vibrational band origin shifts for the N2O-He(N) clusters with N = 1-40. The Journal of Chemical Physics. 137: 104311. PMID 22979863 DOI: 10.1063/1.4749248 |
0.664 |
|
| 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 |
0.558 |
|
| 2012 |
Lei J, Xiao M, Zhou Y, Xie D. A new ab initio intermolecular potential energy surface and predicted rotational spectra of the Ne-H2S complex. The Journal of Chemical Physics. 136: 214307. PMID 22697543 DOI: 10.1063/1.4725715 |
0.355 |
|
| 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 |
0.545 |
|
| 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 |
0.575 |
|
| 2012 |
Xie C, Jiang B, Xie D, Sun Z. Quantum state-to-state dynamics for the quenching process of Br(2P1/2) + H2(v(i) = 0, 1, j(i) = 0). The Journal of Chemical Physics. 136: 114310. PMID 22443767 DOI: 10.1063/1.3694012 |
0.312 |
|
| 2012 |
Lei J, Zhou Y, Xie D. A new ab initio intermolecular potential energy surface and predicted rotational spectra of the Ar-H2S complex. The Journal of Chemical Physics. 136: 084310. PMID 22380045 DOI: 10.1063/1.3689443 |
0.307 |
|
| 2012 |
Jiang B, Han L, Li YL, Zhao XL, Lei Y, Xie DQ, Zhang JZ. Combined theoretical and experimental study on high diastereoselective chirality transfer based on [2.2]paracyclophane derivative chiral reagent. The Journal of Organic Chemistry. 77: 1701-9. PMID 22300161 DOI: 10.1021/jo202186e |
0.542 |
|
| 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 |
0.461 |
|
| 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 |
0.57 |
|
| 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 |
0.438 |
|
| 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 |
0.563 |
|
| 2011 |
Jiang B, Xie C, Xie D. New ab initio coupled potential energy surfaces for the Br(2P(3∕2), 2P(1∕2)) + H2 reaction. The Journal of Chemical Physics. 135: 164311. PMID 22047243 DOI: 10.1063/1.3656242 |
0.336 |
|
| 2011 |
Li A, Han H, Xie D. Global ab initio potential energy surfaces for both the ground (X̃1A') and excited (Ã1A'') electronic states of HNO and vibrational states of the Renner-Teller Ã1A''-X̃1A' system. The Journal of Chemical Physics. 135: 104304. PMID 21932890 DOI: 10.1063/1.3632994 |
0.401 |
|
| 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 |
0.524 |
|
| 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 |
0.517 |
|
| 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 |
0.585 |
|
| 2011 |
Xie C, Jiang B, Xie D. State-to-state quantum dynamics of the H + HBr reaction: competition between the abstraction and exchange reactions. The Journal of Chemical Physics. 134: 184303. PMID 21568502 DOI: 10.1063/1.3589407 |
0.439 |
|
| 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 |
0.323 |
|
| 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 |
0.376 |
|
| 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 |
0.538 |
|
| 2011 |
Jiang B, Xie C, Xie D. New ab initio potential energy surface for BrH2 and rate constants for the H + HBr → H2 + Br abstraction reaction. The Journal of Chemical Physics. 134: 114301. PMID 21428613 DOI: 10.1063/1.3563750 |
0.379 |
|
| 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 |
0.699 |
|
| 2011 |
Lin S, Xie D. New ab initio potential energy surfaces for both the ground (X̃1A') and excited (Ã1A″) electronic states of HSiCl and the absorption and emission spectra of HSiCl/DSiCl. Journal of Computational Chemistry. 32: 1694-702. PMID 21370239 DOI: 10.1002/jcc.21751 |
0.378 |
|
| 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 |
0.558 |
|
| 2011 |
Han H, Suo B, Xie D, Lei Y, Wang Y, Wen Z. Electronic structure calculations of low-lying electronic states of O3. Physical Chemistry Chemical Physics : Pccp. 13: 2723-31. PMID 21152550 DOI: 10.1039/c0cp01300e |
0.413 |
|
| 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 |
0.663 |
|
| 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 |
0.559 |
|
| 2010 |
Chen R, Jiao E, Zhu H, Xie D. A new ab initio potential energy surface and microwave and infrared spectra for the Ne-CO(2) complex. The Journal of Chemical Physics. 133: 104302. PMID 20849167 DOI: 10.1063/1.3454684 |
0.379 |
|
| 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 |
0.56 |
|
| 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 |
0.524 |
|
| 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 |
0.533 |
|
| 2009 |
Ke Z, Wang S, Xie D, Zhang Y. Born-Oppenheimer ab initio QM/MM molecular dynamics simulations of the hydrolysis reaction catalyzed by protein arginine deiminase 4. The Journal of Physical Chemistry. B. 113: 16705-10. PMID 20028143 DOI: 10.1021/Jp9080614 |
0.618 |
|
| 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 |
0.512 |
|
| 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 |
0.355 |
|
| 2009 |
Cui Y, Ran H, Xie D. A new potential energy surface and predicted infrared spectra of the Ar- CO2 van der Waals complex Journal of Chemical Physics. 130. PMID 19530772 DOI: 10.1063/1.3152990 |
0.325 |
|
| 2009 |
Ke Z, Zhou Y, Hu P, Wang S, Xie D, Zhang Y. Active site cysteine is protonated in the PAD4 Michaelis complex: evidence from Born-Oppenheimer ab initio QM/MM molecular dynamics simulations. The Journal of Physical Chemistry. B. 113: 12750-8. PMID 19507815 DOI: 10.1021/Jp903173C |
0.598 |
|
| 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 |
0.506 |
|
| 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 |
0.505 |
|
| 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 |
0.488 |
|
| 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 |
0.493 |
|
| 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 |
0.526 |
|
| 2008 |
Wang X, Dong W, Xiao C, Che L, Ren Z, Dai D, Wang X, Casavecchia P, Yang X, Jiang B, Xie D, Sun Z, Lee SY, Zhang DH, Werner HJ, et al. The extent of non-Born-Oppenheimer coupling in the reaction of Cl(2P) with para-H2. Science (New York, N.Y.). 322: 573-6. PMID 18948537 DOI: 10.1126/Science.1163195 |
0.387 |
|
| 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 |
0.535 |
|
| 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 |
0.419 |
|
| 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 |
0.498 |
|
| 2008 |
Ran H, Xie D. A new potential energy surface and predicted infrared spectra of He-CO2: dependence on the antisymmetric stretch of CO2. The Journal of Chemical Physics. 128: 124323. PMID 18376935 DOI: 10.1063/1.2844786 |
0.316 |
|
| 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 |
0.54 |
|
| 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 |
0.527 |
|
| 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 |
0.509 |
|
| 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 |
0.52 |
|
| 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 |
0.453 |
|
| 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 |
0.368 |
|
| 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 |
0.311 |
|
| 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 |
0.54 |
|
| 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 |
0.534 |
|
| 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 |
0.5 |
|
| 2007 |
Zhu H, Guo Y, Xue Y, Xie D. Ab initio potential energy surface and predicted microwave spectra for Ar--OCS dimer and structures of Arn--OCS (n = 2-14) clusters. Journal of Computational Chemistry. 27: 1045-53. PMID 16639699 DOI: 10.1002/jcc.20421 |
0.312 |
|
| 2007 |
Zhou Y, Xie D. Three-dimensional ab initio potential-energy surface and rovibrational spectra of the H2-Kr complex. The Journal of Chemical Physics. 123: 134323. PMID 16223304 DOI: 10.1063/1.2042448 |
0.343 |
|
| 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 |
0.549 |
|
| 2007 |
Zhu H, Zhou Y, Xie D. Ab initio intermolecular potential-energy surface and microwave spectra for the Ne-OCS complex. The Journal of Chemical Physics. 122: 234312. PMID 16008446 DOI: 10.1063/1.1940608 |
0.358 |
|
| 2007 |
Zhou Y, Xie D. Ab initio intermolecular potential energy surface, bound states, and microwave spectra for the van der Waals complex Ne-HCCCN. The Journal of Chemical Physics. 122: 174312. PMID 15910037 DOI: 10.1063/1.1888567 |
0.358 |
|
| 2006 |
Zhou Y, Ran H, Xie D. A five-dimensional potential energy surface and predicted infrared spectra for the N2O-hydrogen complexes. The Journal of Chemical Physics. 125: 174310. PMID 17100442 DOI: 10.1063/1.2363992 |
0.342 |
|
| 2006 |
Ren Z, Che L, Qiu M, Wang X, Dai D, Harich SA, Wang X, Yang X, Xu C, Xie D, Sun Z, Zhang DH. Probing Feshbach resonances in F+H2(j=1)-->HF+H: dynamical effect of single quantum H2-rotation. The Journal of Chemical Physics. 125: 151102. PMID 17059231 DOI: 10.1063/1.2358680 |
0.304 |
|
| 2006 |
Zhou Y, Xie D, Zhang DH. A three-dimensional ab initio potential energy surface and predicted infrared spectra for the He-N2O complex. The Journal of Chemical Physics. 124: 144317. PMID 16626206 DOI: 10.1063/1.2189227 |
0.339 |
|
| 2006 |
Qiu M, Ren Z, Che L, Dai D, Harich SA, Wang X, Yang X, Xu C, Xie D, Gustafsson M, Skodje RT, Sun Z, Zhang DH. Observation of Feshbach resonances in the F + H2 --> HF + H reaction. Science (New York, N.Y.). 311: 1440-3. PMID 16527975 DOI: 10.1126/Science.1123452 |
0.329 |
|
| 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 |
0.377 |
|
| 2006 |
Zhou Y, Xie D. Ab initio potential energy surface and rovibrational spectrum of Ar-HCCCN. The Journal of Chemical Physics. 121: 2630-5. PMID 15281862 DOI: 10.1063/1.1769363 |
0.355 |
|
| 2006 |
Zhou Y, Xie D. Intermolecular potential energy surface and rovibrational spectra of the He-N2O complex from ab initio calculations. The Journal of Chemical Physics. 120: 8575-81. PMID 15267784 DOI: 10.1063/1.1697390 |
0.325 |
|
| 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 |
0.457 |
|
| 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 |
0.333 |
|
| 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 |
0.335 |
|
| 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 |
0.383 |
|
| 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 |
0.428 |
|
| 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 |
0.601 |
|
| 2004 |
Lai W, Xie D, Yang J, Zhang DH. A first-principles potential energy surface and vibrational states for hydrogen on Cu(100). The Journal of Chemical Physics. 121: 7434-9. PMID 15473816 DOI: 10.1063/1.1796236 |
0.344 |
|
| 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 |
0.6 |
|
| 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 |
0.597 |
|
| 2003 |
Xu K, Xie D. A computational study of the mechanism for the transmetalation of 2-trimethylstannylbuta-1,3-diene with SnCl4. The Journal of Organic Chemistry. 68: 2673-9. PMID 12662037 DOI: 10.1021/jo026515l |
0.351 |
|
| 2002 |
Zhang DH, Xie D, Yang M, Lee SY. State-to-State integral cross section for the H+H2O-->H2+OH abstraction reaction. Physical Review Letters. 89: 283203. PMID 12513143 DOI: 10.1103/Physrevlett.89.283203 |
0.406 |
|
| 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 |
0.491 |
|
| 1998 |
YAN G, XIAN H, XIE D. A refined potential energy surface and the rovibrational states for the electronic ground state of ozone Molecular Physics. 93: 867-872. DOI: 10.1080/00268979809482272 |
0.322 |
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