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Journal Abstract Search

113 related items for PubMed ID: 39121359

  • 41.
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  • 43. Nonadiabatic dynamics studies of the H(2S) + RbH(X1Σ+) reaction: based on new diabatic potential energy surfaces.
    Zhang Y, Xu J, Yang H, Xu J.
    RSC Adv; 2022 Jul 06; 12(31):19751-19762. PubMed ID: 35865202
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  • 44. Accurate Adiabatic and Diabatic Potential Energy Surfaces for the Reaction of He + H2.
    Cao J, Gao N, Bai Y, Wang D, Wang M, Shi S, Yang X, Huang X.
    Biomed Res Int; 2022 Jul 06; 2022():7552881. PubMed ID: 35757471
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  • 46. An ab initio diabatic study of rovibronic spectra of CN.
    Zhang S, Qin Z, Liu L.
    Phys Chem Chem Phys; 2024 Jun 19; 26(24):16998-17010. PubMed ID: 38835203
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  • 48. Permutationally Restrained Diabatization by Machine Intelligence.
    Shu Y, Varga Z, Sampaio de Oliveira-Filho AG, Truhlar DG.
    J Chem Theory Comput; 2021 Feb 09; 17(2):1106-1116. PubMed ID: 33405927
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  • 49. Accurate Neural Network Representation of the Ab Initio Determined Spin-Orbit Interaction in the Diabatic Representation Including the Effects of Conical Intersections.
    Guan Y, Yarkony DR.
    J Phys Chem Lett; 2020 Mar 05; 11(5):1848-1858. PubMed ID: 32062966
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  • 51. Quasi-Diabatic Scheme for Nonadiabatic On-the-Fly Simulations.
    Zhou W, Mandal A, Huo P.
    J Phys Chem Lett; 2019 Nov 21; 10(22):7062-7070. PubMed ID: 31665889
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  • 52.
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  • 53. A time-dependent wave packet study of the vibronic and spin-orbit interactions in the dynamics of Cl((2)P)+H(2)-->HCl(X (1)Sigma(g) (+))+H((2)S) reaction.
    Ghosal S, Mahapatra S.
    J Chem Phys; 2004 Sep 22; 121(12):5740-53. PubMed ID: 15366998
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  • 54. Coupled three-dimensional quantum mechanical wave packet study of proton transfer in H2+ + He collisions on accurate ab initio two-state diabatic potential energy surfaces.
    Naskar K, Ghosh S, Adhikari S, Baer M, Sathyamurthy N.
    J Chem Phys; 2023 Jul 21; 159(3):. PubMed ID: 37458349
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  • 55.
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  • 56. Fast and accurate excited states predictions: machine learning and diabatization.
    Sršeň Š, von Lilienfeld OA, Slavíček P.
    Phys Chem Chem Phys; 2024 Jan 31; 26(5):4306-4319. PubMed ID: 38234256
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  • 57. On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data.
    Malbon CL, Zhu X, Guo H, Yarkony DR.
    J Chem Phys; 2016 Dec 21; 145(23):234111. PubMed ID: 28010097
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  • 59. On the Impact of Singularities in the Two-State Adiabatic to Diabatic State Transformation: A Global Treatment.
    Wang Y, Guan Y, Yarkony DR.
    J Phys Chem A; 2019 Nov 14; 123(45):9874-9880. PubMed ID: 31617721
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  • 60. Diabatic-At-Construction Method for Diabatic and Adiabatic Ground and Excited States Based on Multistate Density Functional Theory.
    Grofe A, Qu Z, Truhlar DG, Li H, Gao J.
    J Chem Theory Comput; 2017 Mar 14; 13(3):1176-1187. PubMed ID: 28135420
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