Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert November 2021 Quantum Chemistry My Settings The harmonic quantum Szilárd engine    P. C. W. Davies, Logan Thomas, and George Zahariade American Journal of Physics 89, 1123 (2021) Read the article → Influence of strongly coupled plasma environment on photoionization of H-like O7+ ion  Dishu Dawra, Mayank Dimri, A. K. Singh, Alok K. S. Jha, Rakesh Kumar Pandey, Rinku Sharma, and Man Mohan Physics of Plasmas 28, 112706 (2021) Read the article → Molecular point groups and symmetry in external magnetic fields    Ansgar Pausch, Melanie Gebele, and Wim Klopper J. Chem. Phys. 155, 201101 (2021) Read the article → Analytical second derivatives of the free energy in solution by the reference interaction site model self-consistent field explicitly including constrained spatial electron density distribution  Daisuke Yokogawa, and Kayo Suda J. Chem. Phys. 155, 204102 (2021) Read the article → OrbNet Denali: A machine learning potential for biological and organic chemistry with semi-empirical cost and DFT accuracy  Anders S. Christensen, Sai Krishna Sirumalla, Zhuoran Qiao, Michael B. O'Connor, Daniel G. A. Smith, Feizhi Ding, Peter J. Bygrave, Animashree Anandkumar, Matthew Welborn, Frederick R. Manby, and Thomas F. Miller J. Chem. Phys. 155, 204103 (2021) Read the article → Accurate energies of transition metal atoms, ions, and monoxides using selected configuration interaction and density-based basis-set corrections  Yuan Yao, Emmanuel Giner, Tyler A. Anderson, Julien Toulouse, and C. J. Umrigar J. Chem. Phys. 155, 204104 (2021) Read the article → Toward the theory of resonant-tunneling triode and tetrode with CNT–graphene grids  Michael V. Davidovich, Igor S. Nefedov, Olga E. Glukhova, and Michael M. Slepchenkov Journal of Applied Physics 130, 204301 (2021) Read the article → Exciton maps for thermally activated delayed fluorescence active/inactive carbazole benzonitrile derivatives  Yoshifumi Noguchi J. Chem. Phys. 155, 204302 (2021) Read the article → Ionic screening in bulk and under confinement  Johannes Zeman, Svyatoslav Kondrat, and Christian Holm J. Chem. Phys. 155, 204501 (2021) Read the article → Atomistic description of molecular binding processes based on returning probability theory  Kento Kasahara, Ren Masayama, Kazuya Okita, and Nobuyuki Matubayasi J. Chem. Phys. 155, 204503 (2021) Read the article → The initiation of shear band formation in deformed metallic glasses from soft localized domains  Xinyi Wang, Hao Zhang, and Jack F. Douglas J. Chem. Phys. 155, 204504 (2021) Read the article → Novel two-dimensional beta-XTe (X = Ge, Sn, Pb) as promising room-temperature thermoelectrics  Yuxiang Ni, Dingbo Zhang, Xin Liu, Hui Wang, Yuanzheng Chen, Yudong Xia, and Hongyan Wang J. Chem. Phys. 155, 204701 (2021) Read the article → Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs  Daniel G. A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Barnes, Carlos H. Borca, Roberto Di Remigio, David L. Dotson, Sebastian Ehlert, Alexander G. Heide, Michael F. Herbst, Jan Hermann, Colton B. Hicks, Joshua T. Horton, Adrian G. Hurtado, Peter Kraus, Holger Kruse, Sebastian J. R. Lee, Jonathon P. Misiewicz, Levi N. Naden, Farhad Ramezanghorbani, Maximilian Scheurer, Jeffrey B. Schriber, Andrew C. Simmonett, Johannes Steinmetzer, Jeffrey R. Wagner, Logan Ward, Matthew Welborn, Doaa Altarawy, Jamshed Anwar, John D. Chodera, Andreas Dreuw, Heather J. Kulik, Fang Liu, Todd J. Martínez, Devin A. Matthews, Henry F. Schaefer, Jiří Šponer, Justin M. Turney, Lee-Ping Wang, Nuwan De Silva, Rollin A. King, John F. Stanton, Mark S. Gordon, Theresa L. Windus, C. David Sherrill, and Lori A. Burns J. Chem. Phys. 155, 204801 (2021) Read the article → Stronger three-phonon interactions revealed by molecular dynamics in materials with restricted phase space    Cunzhi Zhang, Zezhu Zeng, Qiang Sun, and Yue Chen Journal of Applied Physics 130, 205101 (2021) Read the article → Molecular dynamics study on shock-induced spallation and damage evolution in nano-polycrystalline Ta: Internal grain size effect vs external shock intensity effect  Dun Wu, Yaxin Zhu, Minsheng Huang, Lv Zhao, and Zhenhuan Li Journal of Applied Physics 130, 205104 (2021) Read the article → An atomic view on the evolution of spall damage in solid–liquid mixed aluminum at high strain rates through stretching simulations  Xin-Xin Wang, Zhi-Yuan Sun, Fu-Qi Zhao, An-Min He, Ting-Ting Zhou, Hong-Qiang Zhou, Feng-Guo Zhang, and Pei Wang Journal of Applied Physics 130, 205901 (2021) Read the article → Raman frequencies of diamond under non-hydrostatic pressure  Alaa Mohammed Idris Bakhit, S. Mutisya, and S. Scandolo Appl. Phys. Lett. 119, 211902 (2021) Read the article → Enhanced spin–orbit torque in Ni81Fe19/Pt bilayer with NdNiO3 contact  Seyeop Jeong, Jongmin Lee, Soogil Lee, Jungmin Park, Donghyeon Lee, Jimin Jeong, Heechan Jang, Eunkang Park, Younghun Jo, Nyun Jong Lee, Kyoung-Whan Kim, Byong-Guk Park, Sanghan Lee, Tae Heon Kim, and Sanghoon Kim Appl. Phys. Lett. 119, 212402 (2021) Read the article → Spin-valley coupling and valley splitting in the MoSi2N4/CrCl3 van der Waals heterostructure  Jun Zhao, Xuehu Jin, Hui Zeng, Can Yao, and Gang Yan Appl. Phys. Lett. 119, 213101 (2021) Read the article → Doping Rh into TiO2 as a visible-light-responsive photocatalyst: The difference between rutile and anatase  Jiaming Wang, Kaiwei Liu, Boyang Zhang, Yaru Qiu, Yao Xiang, Wenrui Lin, Bo Yang, Bin Li, and Guijun Ma Appl. Phys. Lett. 119, 213901 (2021) Read the article → Finding the order in complexity: The electronic structure of 14-1-11 zintl compounds    Yukun Liu, Michael Y. Toriyama, Zizhen Cai, Mengjia Zhao, Fei Liu, and G. Jeffrey Snyder Appl. Phys. Lett. 119, 213902 (2021) Read the article → Role of magnetocrystalline anisotropy on anisotropic magnetocaloric effect in single crystals  Jiayu Zhang, and Yong Hu Appl. Phys. Lett. 119, 213903 (2021) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2021 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. To change the alerts you are subscribed to, please amend your settings. If you no longer wish to receive emails from us then please unsubscribe. For technical assistance with this service, please contact help@scitation.org. 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