Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert June 2022 Quantum Chemistry My Settings Non-classical hydrogen storage mechanisms other than chemisorption and physisorption      Shiyuan Liu, Jieyuan Liu, Xiaofang Liu, Jia-Xiang Shang, Ronghai Yu, and Jianglan Shui Applied Physics Reviews 9, 021315 (2022) Read the article → Uppsala and Berkeley: Two essential laboratories in the development of modern photoelectron spectroscopy    Nils Martensson, Alexander Föhlisch, and Svante Svensson Journal of Vacuum Science & Technology A 40, 043207 (2022) Read the article → A -topological index as a -state index  N. J. B. Aza, L. C. P. A. M. Müssnich, and A. F. Reyes-Lega J. Math. Phys. 63, 061901 (2022) Read the article → Spectroscopy characteristics and decay properties of plasma-embedded atoms in external electric and magnetic fields  Zhan-Bin Chen Physics of Plasmas 29, 062108 (2022) Read the article → New insights on the factors affecting the heterogeneous kinetics of bulk Fe2O3 on the Earth: A molecular dynamic simulation    Dung Nguyen Trong, Van Cao Long, and Ştefan Ţălu AIP Advances 12, 065016 (2022) Read the article → Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations  Jianhang Xu, Ruiyi Zhou, Zhen Tao, Christopher Malbon, Volker Blum, Sharon Hammes-Schiffer, and Yosuke Kanai J. Chem. Phys. 156, 224111 (2022) Read the article → Split electrons in partition density functional theory  Kui Zhang, and Adam Wasserman J. Chem. Phys. 156, 224113 (2022) Read the article → Temporally stable rotational coherent states for molecular simulations. II. Symmetric rotor case  Christopher Stopera, and Jorge A. Morales J. Chem. Phys. 156, 224114 (2022) Read the article → Direct calculation of the functional inverse of realistic interatomic potentials in field-theoretic simulations    Alexander Weyman, Vlasis G. Mavrantzas, and Hans Christian Öttinger J. Chem. Phys. 156, 224115 (2022) Read the article → Finding critical points and reconstruction of electron densities on grids  Alberto Otero-de-la-Roza J. Chem. Phys. 156, 224116 (2022) Read the article → S2P2C12: A two-dimensional anisotropic Janus material with tunable Dirac cone  Wei Zhang, Changchun Chai, and Yintang Yang Journal of Applied Physics 131, 224303 (2022) Read the article → Effects of heating rate on morphological evolution, microstructure, and mechanical properties of nanoporous gold  Cheng-Da Wu, and Guan-Wen Hong Journal of Applied Physics 131, 224304 (2022) Read the article → Dielectric constant of aqueous solutions of proteins and organic polymers from molecular dynamics simulations  Susanne Liese, Alexander Schlaich, and Roland R. Netz J. Chem. Phys. 156, 224902 (2022) Read the article → Ab initio investigation on preferred orientation at the Al/Al3(Zr,Y) interface in Al–Zr–Y alloy  Yufei Wang, Yaojun Miao, Peng Peng, Haiyan Gao, Jun Wang, and Baode Sun Journal of Applied Physics 131, 225111 (2022) Read the article → Nonthermal acceleration of atoms as a mechanism of fast lattice heating in ion tracks    Nikita Medvedev, and Alexander E. Volkov Journal of Applied Physics 131, 225903 (2022) Read the article → A perspective on ab initio modeling of polaritonic chemistry: The role of non-equilibrium effects and quantum collectivity      Dominik Sidler, Michael Ruggenthaler, Christian Schäfer, Enrico Ronca, and Angel Rubio J. Chem. Phys. 156, 230901 (2022) Read the article → Unphysical discontinuities, intruder states and regularization in GW methods    Enzo Monino, and Pierre-François Loos J. Chem. Phys. 156, 231101 (2022) Read the article → Limits to scaling relations between adsorption energies?    Sudarshan Vijay, Georg Kastlunger, Karen Chan, and Jens K. Nørskov J. Chem. Phys. 156, 231102 (2022) Read the article → Complex Fermi–Löwdin orbital self-interaction correction  Kushantha P. K. Withanage, Koblar A. Jackson, and Mark R. Pederson J. Chem. Phys. 156, 231103 (2022) Read the article → Structure-based model of fucoxanthin–chlorophyll protein complex: Calculations of chlorophyll electronic couplings  Austėja Mikalčiūtė, Andrius Gelzinis, Mindaugas Mačernis, Claudia Büchel, Bruno Robert, Leonas Valkunas, and Jevgenij Chmeliov J. Chem. Phys. 156, 234101 (2022) Read the article → Nature of chemical bond and potential barrier in an invariant energy-orbital picture    Yasuki Arasaki, and Kazuo Takatsuka J. Chem. Phys. 156, 234102 (2022) Read the article → On the characteristic features of ionization in QED environments  Rosario R. Riso, Tor S. Haugland, Enrico Ronca, and Henrik Koch J. Chem. Phys. 156, 234103 (2022) Read the article → DFT+U within the framework of linear combination of numerical atomic orbitals  Xin Qu, Peng Xu, Hong Jiang, Lixin He, and Xinguo Ren J. Chem. Phys. 156, 234104 (2022) Read the article → Mechanical properties of nucleic acids and the non-local twistable wormlike chain model  Midas Segers, Aderik Voorspoels, Takahiro Sakaue, and Enrico Carlon J. Chem. Phys. 156, 234105 (2022) Read the article → The contribution of intermolecular spin interactions to the London dispersion forces between chiral molecules  M. Geyer, R. Gutierrez, V. Mujica, J. F. Rivas Silva, A. Dianat, and G. Cuniberti J. Chem. Phys. 156, 234106 (2022) Read the article → On the meaning of Berry force for unrestricted systems treated with mean-field electronic structure    Xuezhi Bian, Tian Qiu, Junhan Chen, and Joseph E. Subotnik J. Chem. Phys. 156, 234107 (2022) Read the article → Performance of a one-parameter correlation factor for transcorrelation: Study on a series of second row atomic and molecular systems  Werner Dobrautz, Aron J. Cohen, Ali Alavi, and Emmanuel Giner J. Chem. Phys. 156, 234108 (2022) Read the article → Real-time non-adiabatic dynamics in the one-dimensional Holstein model: Trajectory-based vs exact methods  M. ten Brink, S. Gräber, M. Hopjan, D. Jansen, J. Stolpp, F. Heidrich-Meisner, and P. E. Blöchl J. Chem. Phys. 156, 234109 (2022) Read the article → Entropy stabilization of two-dimensional transition metal dichalcogenide alloys: A density functional theory study  Aditya Deshpande, Christian Ratsch, Cristian V. Ciobanu, and Suneel Kodambaka Journal of Applied Physics 131, 234302 (2022) Read the article → The effect of uncertainty on building blocks in molecules  Anthony Scemama, and Andreas Savin J. Chem. Phys. 156, 234302 (2022) Read the article → Enhanced dynamics in deep thermal cycling of a model glass    Marian Bruns, and Fathollah Varnik J. Chem. Phys. 156, 234501 (2022) Read the article → Influencing the coupling between network building blocks in CdSe/CdS dot/rod aerogels by partial cation exchange    Pascal Rusch, Franziska Lübkemann, Hadir Borg, J. Gerrit Eckert, Dirk Dorfs, and Nadja C. Bigall J. Chem. Phys. 156, 234701 (2022) Read the article → Molecular interactions at the metal–liquid interfaces  Mathilde Orselly, Julien Devémy, Agathe Bouvet-Marchand, Alain Dequidt, Cédric Loubat, and Patrice Malfreyt J. Chem. Phys. 156, 234705 (2022) Read the article → Modes of adhesion of spherocylindrical nanoparticles to tensionless lipid bilayers  Abash Sharma, Yu Zhu, Eric J. Spangler, and Mohamed Laradji J. Chem. Phys. 156, 234901 (2022) Read the article → Role of torsional potential in chain conformation, thermodynamics, and glass formation of simulated polybutadiene melts  F. Demydiuk, M. Solar, H. Meyer, O. Benzerara, W. Paul, and J. Baschnagel J. Chem. Phys. 156, 234902 (2022) Read the article → Quantum confinement effect on defect level of hydrogen doped rutile VO2 nanowires  Manoj Dey, Suman Chowdhury, Sonu Kumar, and Abhishek Kumar Singh Journal of Applied Physics 131, 235702 (2022) Read the article → Fock similarity transformation of the electronic Hamiltonian  Paolo Lazzeretti J. Chem. Phys. 156, 236101 (2022) Read the article → Alternative hydrogen storage methods offer higher density, lower cost, ambient temperatures  Storage methods without chemisorption or physisorption offer potential advantages Avery Thompson Scilight 2022, 241101 (2022) Read the article → First-principles prediction of electron grain boundary scattering in fcc metals  Tianji Zhou, Atharv Jog, and Daniel Gall Appl. Phys. Lett. 120, 241603 (2022) Read the article → Evaluation of crystalline quality of traveling heater method (THM) grown Cd0.9Zn0.1Te0.98Se0.02 crystals    U. N. Roy, J. N. Baker, G. S. Camarda, Y. Cui, G. Yang, and R. B. James Appl. Phys. Lett. 120, 242103 (2022) Read the article → All-magnonic Stern–Gerlach effect in antiferromagnets    Zhenyu Wang, Weiwei Bao, Yunshan Cao, and Peng Yan Appl. Phys. Lett. 120, 242403 (2022) Read the article → Oxygen controlled perpendicular magnetic anisotropy in LaCoO3−δ/La0.7Sr0.3MnO3/LaCoO3−δ heterostructures  Qi Liu, Xiaowen Li, Yuanmin Zhu, Cai Jin, Wenqiao Han, Sixia Hu, Yanjiang Ji, Zedong Xu, Songbai Hu, Mao Ye, and Lang Chen Appl. Phys. Lett. 120, 242902 (2022) Read the article → First-principles calculations of Raman and infrared spectroscopy for phase identification and strain calibration of hafnia  Aldo Raeliarijaona, and R. E. Cohen Appl. Phys. Lett. 120, 242903 (2022) Read the article → From the flow to the polarization field: A cognitive way for ferroelectric vortex structures  Yujun Chen, Xuhui Lou, Zhihong Zhou, Hao Guo, Qingyuan Wang, Haidong Fan, and Xiaobao Tian Appl. Phys. Lett. 120, 242905 (2022) Read the article → Two-dimensional tetragonal and hexagonal lattices of transition metal carbides MC (M = Ti, Zr, Hf): Observation of two nodal loops and strong light-harvesting ability  Kui Xue, Luo Yan, Yongheng Ge, Jing Zhang, Ruiqi Ku, Yi-Min Ding, Yalong Jiao, Ziming Zhu, and Liujiang Zhou Appl. Phys. Lett. 120, 243101 (2022) Read the article → Decoupled atomic contribution boosted high thermoelectric performance in mixed cation spinel oxides ACo2O4  Ashutosh Srivastava, Madhubanti Mukherjee, and Abhishek Kumar Singh Appl. Phys. Lett. 120, 243901 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2022 AIP Publishing. All rights reserved. 1305 Walt Whitman Rd., Melville, NY 11747 This email has been sent to znamenski.someunknown@blogger.com You are receiving this because you opted in to receive free content alerts from Scitation. Please do not reply to this email, this email address is not monitored. 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