Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert August 2022 Quantum Chemistry My Settings Alternative dielectrics for hole selective passivating contacts and the influence of nanolayer built-in charge  Shona McNab, Mingzhe Yu, Isabel Al-Dhahir, Edris Khorani, Tasmiat Rahman, Stuart A. Boden, Pietro P. Altermatt, Peter R. Wilshaw, and Ruy S. Bonilla AIP Conference Proceedings 2487, 020013 (2022) Read the article → Two-dimensional charge localization at the perovskite oxide interface    Chi Sin Tang, Shengwei Zeng, Caozheng Diao, Jing Wu, Shunfeng Chen, Mark B. H. Breese, Chuanbing Cai, Thirumalai Venkatesan, Ariando Ariando, Andrew T. S. Wee, and Xinmao Yin Applied Physics Reviews 9, 031405 (2022) Read the article → Superconducting materials: Judge and jury of BCS-electron–phonon theory    J. E. Hirsch Appl. Phys. Lett. 121, 080501 (2022) Read the article → War and peace between electrostatic and van der Waals forces regulate translational and rotational diffusion    Dmitry V. Matyushov J. Chem. Phys. 157, 080901 (2022) Read the article → Is the non-additive kinetic potential always equal to the difference of effective potentials from inverting the Kohn–Sham equation?    Tomasz Adam Wesolowski J. Chem. Phys. 157, 081102 (2022) Read the article → Grating-based microcavity with independent control of resonance energy and linewidth for non-Hermitian polariton system  Jiaqi Hu, Nathanial Lydick, Zhaorong Wang, F. Jabeen, C. Schneider, S. Höfling, and Hui Deng Appl. Phys. Lett. 121, 081106 (2022) Read the article → Algebras of variable coefficient quantized differential operators  Hans Plesner Jakobsen J. Math. Phys. 63, 081704 (2022) Read the article → Stimuli-responsive polyelectrolyte brushes for regulating streaming current magnetic field and energy conversion efficiency in soft nanopores    Morteza Sadeghi, Mohammad Hassan Saidi, Martin Kröger, and Mario Tagliazucchi Physics of Fluids 34, 082022 (2022) Read the article → Study on phonon lifetime in bulk silicon–germanium through observation of acoustic phonon spectra broadening by inelastic x-ray scattering  Ryo Yokogawa, Yasutomo Arai, Ichiro Yonenaga, Motohiro Tomita, Sylvia Yuk Yee Chung, Hiroshi Uchiyama, Takanobu Watanabe, and Atsushi Ogura Appl. Phys. Lett. 121, 082105 (2022) Read the article → La0.7Na0.3−xKxMnO3 (x = 0.2): A thermistor film that exhibits high-sensitivity at room temperature  Shuaizhao Jin, Xiaokun Zhu, Yixin Yan, Xiaohan Yu, Xiaoli Guan, Xin Gu, Kaikai Wu, Liming Zhao, and Xiang Liu Appl. Phys. Lett. 121, 082202 (2022) Read the article → Graphene/biphenylene heterostructure: Interfacial thermal conduction and thermal rectification  Kai Ren, Yan Chen, Huasong Qin, Wenlin Feng, and Gang Zhang Appl. Phys. Lett. 121, 082203 (2022) Read the article → Resonance broadening effect for relativistic electron interaction with electromagnetic ion cyclotron waves  D. S. Tonoian, A. V. Artemyev, X.-J. Zhang, M. M. Shevelev, and D. L. Vainchtein Physics of Plasmas 29, 082903 (2022) Read the article → Enhanced deep-tissue photoacoustics by using microcomposites made of radiofrequency metamaterials and soft polymers: Double- and triple-resonance phenomena  Ricardo Martín Abraham-Ekeroth Journal of Applied Physics 132, 083103 (2022) Read the article → Pressure-dependent photoluminescence of Eu-activated aluminate hydride Sr3−xAxAlO4H:Eu2+ (A = Ca, Ba; x = 0, 1): Application of advanced U-determination technique for luminescence wavelength prediction  Tong Wu, Hansen Hua, Jumpei Ueda, Setsuhisa Tanabe, and Satoru Matsuishi Journal of Applied Physics 132, 083104 (2022) Read the article → Conservative dynamics in a novel class of 3D generalized thermostatted systems  Shijian Cang, Yueyue Shan, and Zenghui Wang Chaos 32, 083143 (2022) Read the article → Amplitude response, Melnikov's criteria, and chaos occurrence in a Duffing's system subjected to an external periodic excitation with a variable shape  Frank T. Ndjomatchoua, Thierry L. M. Djomo, Florent F. Kemwoue, Carlos L. Gninzanlong, Maxime P. Kepnang, Martin S. Siewe, Clément Tchawoua, Sansao A. Pedro, and Timoleon C. Kofane Chaos 32, 083144 (2022) Read the article → Effect of cation mixing of Li+/Ni2+ on heat generation of NCM811 cathode during long-term cycling at elevated temperature  Yunpeng Zhuang, Wenzhuo Shen, Lei Wang, Jiawei Yan, and Shouwu Guo Appl. Phys. Lett. 121, 083902 (2022) Read the article → A local pair-natural orbital-based complete-active space perturbation theory using orthogonal localized virtual molecular orbitals  Masaaki Saitow, Kazuma Uemura, and Takeshi Yanai J. Chem. Phys. 157, 084101 (2022) Read the article → Efficient simulation of resonance Raman spectra with tight-binding approximations to density functional theory  Sahar Ashtari-Jafari, Zahra Jamshidi, and Lucas Visscher J. Chem. Phys. 157, 084104 (2022) Read the article → Non-adiabatic mapping dynamics in the phase space of the SU(N) Lie group  Duncan Bossion, Wenxiang Ying, Sutirtha N. Chowdhury, and Pengfei Huo J. Chem. Phys. 157, 084105 (2022) Read the article → Compact and accurate ab initio valence bond wave functions for electron transfer: The classic but challenging covalent-ionic interaction in LiF  Mingxing Ren, Xin Liu, Lina Zhang, Xuhui Lin, Wei Wu, and Zhenhua Chen J. Chem. Phys. 157, 084106 (2022) Read the article → Local charge-displacement analysis: Targeting local charge-flows in complex intermolecular interactions  G. Nottoli, B. Ballotta, and S. Rampino J. Chem. Phys. 157, 084107 (2022) Read the article → A polarizable fragment density model and its applications  Yingfeng Zhang, Ji Qi, Rui Zhou, and Minghui Yang J. Chem. Phys. 157, 084108 (2022) Read the article → Geometric interpretation for coupled-cluster theory. A comparison of accuracy with the corresponding configuration interaction model  Yuri Alexandre Aoto J. Chem. Phys. 157, 084109 (2022) Read the article → High-frequency limit of spectroscopy  Vladimir U. Nazarov, and Roi Baer J. Chem. Phys. 157, 084112 (2022) Read the article → From free-energy profiles to activation free energies      Johannes C. B. Dietschreit, Dennis J. Diestler, Andreas Hulm, Christian Ochsenfeld, and Rafael Gómez-Bombarelli J. Chem. Phys. 157, 084113 (2022) Read the article → Nonadiabatic molecular dynamics simulations based on time-dependent density functional tight-binding method  Xiaoyan Wu, Shizheng Wen, Huajing Song, Thomas Frauenheim, Sergei Tretiak, ChiYung Yam, and Yu Zhang J. Chem. Phys. 157, 084114 (2022) Read the article → Assessing the performance of ΔSCF and the diagonal second-order self-energy approximation for calculating vertical core excitation energies  Abdulrahman Y. Zamani, and Hrant P. Hratchian J. Chem. Phys. 157, 084115 (2022) Read the article → A general method for calculating solid/liquid interfacial free energies from atomistic simulations: Application to CaSO4·xH2O    Stephen R. Yeandel, Colin L. Freeman, and John H. Harding J. Chem. Phys. 157, 084117 (2022) Read the article → Extension of natural reaction orbital approach to multiconfigurational wavefunctions  Shuichi Ebisawa, Takuro Tsutsumi, and Tetsuya Taketsugu J. Chem. Phys. 157, 084118 (2022) Read the article → Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin–orbit coupling effects    Nicolás O. Foglia, Dimitrios Maganas, and Frank Neese J. Chem. Phys. 157, 084120 (2022) Read the article → First-principles studies of the mixed-dimensional van der Waals heterostructures of graphene/MnF4  Baojuan Xin, Kaixin Zou, Dayong Liu, Shanchuan Liang, Hong Dong, Feng Lu, Cheng Gong, Feng Luo, and Wei-Hua Wang Journal of Applied Physics 132, 084301 (2022) Read the article → Spin–orbit transitions in the NH+(X2Π,4Σ−) + H(2S) reaction, using adiabatic and mixed quantum-adiabatic statistical approaches    Susana Gómez-Carrasco, Daniel Félix-González, Alfredo Aguado, and Octavio Roncero J. Chem. Phys. 157, 084301 (2022) Read the article → The AuSc, AuTi, and AuFe molecules: Determination of the bond energies by Knudsen effusion mass spectrometry experiments combined with ab initio calculations  Elena Lucci, Sara Giarrusso, Guido Gigli, and Andrea Ciccioli J. Chem. Phys. 157, 084303 (2022) Read the article → Dissociative electron attachment to p-fluoranil and p-chloranil  N. L. Asfandiarov, R. V. Galeev, and S. A. Pshenichnyuk J. Chem. Phys. 157, 084304 (2022) Read the article → Precise equilibrium structures of 1H- and 2H-1,2,3-triazoles (C2H3N3) by millimeter-wave spectroscopy  Maria A. Zdanovskaia, Brian J. Esselman, Samuel M. Kougias, Brent K. Amberger, John F. Stanton, R. Claude Woods, and Robert J. McMahon J. Chem. Phys. 157, 084305 (2022) Read the article → Ammonia: The molecule for establishing 14N and 15N absolute shielding scales and a source of information on nuclear magnetic moments  Włodzimierz Makulski, Juan J. Aucar, and Gustavo A. Aucar J. Chem. Phys. 157, 084306 (2022) Read the article → Role of bimetallic Au–Ir subnanometer clusters mediating O2 adsorption and dissociation on anatase TiO2 (101)  J. Fabila, D. Romero, O. Paz-Borbón, and F. Buendía J. Chem. Phys. 157, 084309 (2022) Read the article → A new potential energy surface and rovibrational spectra of the CO–CO2 complex: Dependence on the antisymmetric stretching vibration of CO2  Yang Peng, Fangfang Zhu, and Hua Zhu J. Chem. Phys. 157, 084310 (2022) Read the article → Helium droplet infrared spectroscopy of the butyl radicals  Kale E. King, Peter R. Franke, Gregory T. Pullen, Henry F. Schaefer, and Gary E. Douberly J. Chem. Phys. 157, 084311 (2022) Read the article → Fluid–fluid phase transitions in a chiral molecular model  Yiming Wang, Frank H. Stillinger, and Pablo G. Debenedetti J. Chem. Phys. 157, 084501 (2022) Read the article → Rapid water dynamics structures the OH-stretching spectra of solitary water in ionic liquids and dipolar solvents    Sourav Palchowdhury, Kallol Mukherjee, and Mark Maroncelli J. Chem. Phys. 157, 084502 (2022) Read the article → Transition metal decorated VSe2 as promising catechol sensor: Insights from DFT simulations  Brahmananda Chakraborty, Antara Vaidyanathan, Gopal Sanyal, Seetha Lakshmy, and Nandakumar Kalarikkal Journal of Applied Physics 132, 084502 (2022) Read the article → Range-dependence of two-body intermolecular interactions and their energy components in molecular crystals    Derek P. Metcalf, Andrew Smith, Zachary L. Glick, and C. David Sherrill J. Chem. Phys. 157, 084503 (2022) Read the article → Size-dependent effects of the thermal transport at gold nanoparticle–water interfaces  Oscar Gutiérrez-Varela, Samy Merabia, and Ruben Santamaria J. Chem. Phys. 157, 084702 (2022) Read the article → The role of crystal packing on the optical response of trialkyltetrelethynyl acenes  Ling-Yi Huang, Qianxiang Ai, and Chad Risko J. Chem. Phys. 157, 084703 (2022) Read the article → Molecular dynamics of preferential adsorption in mixed alkali–halide electrolytes at graphene electrodes  Jan Dočkal, Martin Lísal, and Filip Moučka J. Chem. Phys. 157, 084704 (2022) Read the article → Expanding the absorption and photoresponse of 1D lead–halide perovskites via ultrafast charge transfer  Zhongwei Chen, Yang Liu, Shaokuan Gong, Zixuan Zhang, Qinxuan Cao, Lingling Mao, Xihan Chen, and Haipeng Lu J. Chem. Phys. 157, 084705 (2022) Read the article → Modeling the temporal evolution and stability of thin evaporating films for wafer surface processing    Max Huber, Xiao Hu, Andreas Zienert, Jörg Schuster, and Stefan E. Schulz J. Chem. Phys. 157, 084706 (2022) Read the article → Self-trapped excitons in diamond: A Δ-SCF approach  William C. Mackrodt, Alexander Platonenko, and Roberto Dovesi J. Chem. Phys. 157, 084707 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media! 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