Theory of all-coupling angulon for molecules rotating in many-body environment (English)
- New search for: Liu, Yi-Yan
- New search for: Cui, Yu
- New search for: Zhang, Xiao-Zhe
- New search for: Yang, Ran-Bo
- New search for: Li, Zhi-Qing
- New search for: Wang, Zi-Wu
- New search for: Liu, Yi-Yan
- New search for: Cui, Yu
- New search for: Zhang, Xiao-Zhe
- New search for: Yang, Ran-Bo
- New search for: Li, Zhi-Qing
- New search for: Wang, Zi-Wu
In:
The Journal of Chemical Physics
;
159
, 11
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9
;
2023
- Article (Journal) / Electronic Resource
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Title:Theory of all-coupling angulon for molecules rotating in many-body environment
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Additional title:Liu et al.
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Contributors:Liu, Yi-Yan ( author ) / Cui, Yu ( author ) / Zhang, Xiao-Zhe ( author ) / Yang, Ran-Bo ( author ) / Li, Zhi-Qing ( author ) / Wang, Zi-Wu ( author )
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Published in:The Journal of Chemical Physics ; 159, 11 ; 9
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2023-09-21
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Size:9 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 159, Issue 11
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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On the electronic structure and spin–orbit coupling of BiB from photoelectron imaging of cryogenically-cooled BiB− anionGao, Han-Wen / Choi, Hyun Wook / Hui, Jie / Chen, Wei-Jia / Kocheril, G. Stephen / Wang, Lai-Sheng et al. | 2023
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Erratum: “Simulations of heat transport in single-molecule junctions: Investigations of the thermal diode effect” [J. Chem. Phys. 157, 174105 (2022)]Wang, Jonathan J. / Gong, Jie / McGaughey, Alan J. H. / Segal, Dvira et al. | 2023
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A new method for reactive constant pH simulationsLevin, Yan / Bakhshandeh, Amin et al. | 2023
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Theory of all-coupling angulon for molecules rotating in many-body environmentLiu, Yi-Yan / Cui, Yu / Zhang, Xiao-Zhe / Yang, Ran-Bo / Li, Zhi-Qing / Wang, Zi-Wu et al. | 2023
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Development of zero-noise extrapolated projective quantum algorithm for accurate evaluation of molecular energetics in noisy quantum devicesHalder, Sonaldeep / Shrikhande, Chinmay / Maitra, Rahul et al. | 2023
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Synergy of semiempirical models and machine learning in computational chemistryFedik, Nikita / Nebgen, Benjamin / Lubbers, Nicholas / Barros, Kipton / Kulichenko, Maksim / Li, Ying Wai / Zubatyuk, Roman / Messerly, Richard / Isayev, Olexandr / Tretiak, Sergei et al. | 2023
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A numerical-tensorial “hybrid” nuclear motion Hamiltonian and dipole moment operator for spectra calculation of polyatomic nonrigid moleculesRey, Michaël / Viglaska, Dominika / Egorov, Oleg / Nikitin, Andrei V. et al. | 2023
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Intruder-free cumulant-truncated driven similarity renormalization group second-order multireference perturbation theoryLi, Shuhang / Misiewicz, Jonathon P. / Evangelista, Francesco A. et al. | 2023
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Critical behavior in a chiral molecular modelPiaggi, Pablo M. / Car, Roberto / Stillinger, Frank H. / Debenedetti, Pablo G. et al. | 2023
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Chirality detection of biological molecule through spin selectivity effectZhang, Yu / Wang, Guangcheng / Liu, Fangyuan / Shang, Zixuan / Li, Tianhao / Yang, Qianqian / Zhai, Tianrui / Wang, Xiaolei et al. | 2023
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Surface hopping, electron translation factors, electron rotation factors, momentum conservation, and size consistencyAthavale, Vishikh / Bian, Xuezhi / Tao, Zhen / Wu, Yanze / Qiu, Tian / Rawlinson, Jonathan / Littlejohn, Robert G. / Subotnik, Joseph E. et al. | 2023
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Relativistic resolution-of-the-identity with Cholesky integral decompositionBanerjee, Samragni / Zhang, Tianyuan / Dyall, Kenneth G. / Li, Xiaosong et al. | 2023
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Enantiosensitive growth dynamics of chiral molecules on ferromagnetic substrates and the origin of the CISS effectSpilsbury, M. J. / Feito, A. / Delgado, A. / Capitán, M. J. / Álvarez, J. / de Miguel, J. J. et al. | 2023
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Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factorAmmar, Abdallah / Scemama, Anthony / Giner, Emmanuel et al. | 2023
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Exploring conformations of comb-like polymers with varying grafting density in dilute solutionsSalinas-Soto, Carlos A. / Choe, Yeojin / Hur, Su-Mi / Ramírez-Hernández, Abelardo et al. | 2023
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An embedded cluster CASPT2 study of the Ce:YVO4 spectrumLarsson, Ernst D. / Veryazov, Valera et al. | 2023
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Thermodynamic and kinetic modeling of electrocatalytic reactions using a first-principles approachM, Vasanthapandiyan / Singh, Shagun / Bononi, Fernanda / Andreussi, Oliviero / Karmodak, Naiwrit et al. | 2023
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Accurate and efficient calculations of Hellmann–Feynman forces for quantum computationLai, Juntao / Fan, Yi / Fu, Qiang / Li, Zhenyu / Yang, Jinlong et al. | 2023
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Angle-dependent integral equation theory improves results of thermodynamics and structure of rose water modelOgrin, Peter / Urbic, Tomaz et al. | 2023
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Electron spin polarization in supramolecular polymers with complex pathwaysHong, Kyeong-Im / Kumar, Abhinandan / Garcia, Ana M. / Majumder, Subrata / Ruiz-Carretero, Amparo et al. | 2023
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Tribotronic and electrochemical properties of platinum–nanofluid interfaces formed by aqueous suspensions of 5 and 40 nm TiO2 nanoparticlesSeed, C. M. / Acharya, B. / Nunn, N. / Smirnov, A. I. / Krim, J. et al. | 2023
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A spectrum adaptive kernel polynomial methodChen, Tyler et al. | 2023
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Probing exciton dynamics with spectral selectivity through the use of quantum entangled photonsFujihashi, Yuta / Miwa, Kuniyuki / Higashi, Masahiro / Ishizaki, Akihito et al. | 2023
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Dynamic transformation of bio-inspired single-chain nanoparticles at interfacesHilburg, Shayna L. / Jin, Tianyi / Alexander-Katz, Alfredo et al. | 2023
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Spin–flip dynamics in core-excited states in the basis of irreducible spherical tensor operatorsRomig, Thies / Kochetov, Vladislav / Bokarev, Sergey I. et al. | 2023
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Coordination-induced bond weakening in NiC3: An experimental and theoretical investigationLiu, Zhiling / Yan, Yonghong / Yang, Yufeng / Zhang, Fuqiang / Jia, Jianfeng / Li, Ya et al. | 2023
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Neutral gas pressure dependence of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulationsLiu, Zhibo / Roy, Mrittika / DeYonker, Nathan J. / Gopalakrishnan, Ranganathan et al. | 2023
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Reproducibility of density functional approximations: How new functionals should be reportedLehtola, Susi / Marques, Miguel A. L. et al. | 2023
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Single-file transport of binary hard-sphere mixtures through periodic potentialsVoráč, David / Maass, Philipp / Ryabov, Artem et al. | 2023
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Interaction of methanol with molecular hydrogen: Ab initio potential energy surface and scattering calculationsDagdigian, Paul J. et al. | 2023
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Mesoscopic two-point collective dynamics of glass-forming liquidsShen, Zhiqiang / Carrillo, Jan-Michael Y. / Sumpter, Bobby G. / Wang, Yangyang et al. | 2023
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Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground stateReboredo, Fernando A. / Kent, Paul R. C. / Krogel, Jaron T. et al. | 2023
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What keeps nanopores boilingGiacomello, Alberto et al. | 2023
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The interplay of vibronic and spin–orbit coupling in the fluorescence quenching in trans-dithionated PDIDakua, Kishan Kumar / Rajak, Karunamoy / Mishra, Sabyashachi et al. | 2023
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An algorithm to find the optimal oriented external electrostatic field for annihilating a reaction barrier in a polarizable molecular systemBofill, Josep Maria / Severi, Marco / Quapp, Wolfgang / Ribas-Ariño, Jordi / Moreira, Ibério de P. R. / Albareda, Guillermo et al. | 2023
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Chiral molecule candidates for trapped ion spectroscopy by ab initio calculations: From state preparation to parity violationLandau, Arie / Eduardus / Behar, Doron / Wallach, Eliana Ruth / Pašteka, Lukáš F. / Faraji, Shirin / Borschevsky, Anastasia / Shagam, Yuval et al. | 2023
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Optoelectronic bio-synaptic plasticity on neotype kesterite memristor with switching ratio >104Yang, Fengxia / Wei, Wenbin / Dong, Xiaofei / Zhao, Yun / Chen, Jiangtao / Chen, Jianbiao / Zhang, Xuqiang / Li, Yan et al. | 2023
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X-ray induced fragmentation of fulminic acid, HCNOGerlach, Marius / Schaffner, Dorothee / Preitschopf, Tobias / Karaev, Emil / Bozek, John / Holzmeier, Fabian / Fischer, Ingo et al. | 2023
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Mass dipole contribution to the isotopic Soret effect in molecular mixturesGittus, Oliver R. / Bresme, Fernando et al. | 2023
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Slicing of a soft solidLi, Meng / Karnal, Preetika / Lu, Yinan / Hui, Chung-Yuen / Jagota, Anand et al. | 2023
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Front propagation in ultrastable glasses is dynamically heterogeneousHerrero, Cecilia / Ediger, Mark D. / Berthier, Ludovic et al. | 2023
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Recent advances in the SISSO method and their implementation in the SISSO++ codePurcell, Thomas A. R. / Scheffler, Matthias / Ghiringhelli, Luca M. et al. | 2023
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Toward a structural identification of metastable molecular conformationsLemcke, Simon / Appeldorn, Jörn H. / Wand, Michael / Speck, Thomas et al. | 2023
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A quantum chemical investigation of the second hyperpolarizability of p-nitroanilineKaka, Komlanvi Sèvi / Beaujean, Pierre / Castet, Frédéric / Champagne, Benoît et al. | 2023
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Third-harmonic scattering optical activity: QED theory, symmetry considerations, and quantum chemistry applications in the framework of response theoryBonvicini, Andrea / Champagne, Benoît et al. | 2023
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Experimental and fluid flow simulation studies of laser-electrochemical hybrid manufacturing of micro–nano symbiotic superamphiphobic surfacesLiu, Yang / Liu, Xinyu / Zhang, Zhaoyang / Lu, Jinzhong / Wang, Yufeng / Xu, Kun / Zhu, Hao / Wang, Bo / Lin, Liqu / Xue, Wei et al. | 2023
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Density functional applications of jellium with a local gap model correlation energy functionalJana, Subrata / Constantin, Lucian A. / Samal, Prasanjit et al. | 2023
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Multi-particle collision dynamics for a coarse-grained model of soft colloids applied to ring polymersSappl, Lisa / Likos, Christos N. / Zöttl, Andreas et al. | 2023