Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert February 2021 Quantum Chemistry My Settings How much electric surcharge fits on … a "white dwarf" star?  Parker Hund, and Michael K.-H. Kiessling American Journal of Physics 89, 291 (2021) Read the article → Quantum composer: A programmable quantum visualization and simulation tool for education and research  Shaeema Zaman Ahmed, Jesper Hasseriis Mohr Jensen, Carrie Ann Weidner, Jens Jakob Sørensen, Marcel Mudrich, and Jacob Friis Sherson American Journal of Physics 89, 307 (2021) Read the article → Minimizing energy loss in two-dimensional tin halide perovskite solar cells—A perspective      Tao Zhang, Qiang Sun, Xiaoli Zhang, Yan Shen, and Mingkui Wang APL Materials 9, 020906 (2021) Read the article → Room temperature Mott metal–insulator transition in V2O3 compounds induced via strain-engineering    P. Homm, M. Menghini, J. W. Seo, S. Peters, and J. -P. Locquet APL Materials 9, 021116 (2021) Read the article → Design of intrinsically disordered proteins that undergo phase transitions with lower critical solution temperatures    Xiangze Zeng, Chengwen Liu, Martin J. Fossat, Pengyu Ren, Ashutosh Chilkoti, and Rohit V. Pappu APL Materials 9, 021119 (2021) Read the article → Expansion of ultracold neutral plasmas with exponentially decaying density distributions    M. K. Warrens, G. M. Gorman, S. J. Bradshaw, and T. C. Killian Physics of Plasmas 28, 022110 (2021) Read the article → Equation-of-state, sound speed, and reshock of shock-compressed fluid carbon dioxide    L. E. Crandall, J. R. Rygg, D. K. Spaulding, M. F. Huff, M. C. Marshall, D. N. Polsin, R. Jeanloz, T. R. Boehly, M. Zaghoo, B. J. Henderson, S. Brygoo, P. M. Celliers, J. H. Eggert, D. E. Fratanduono, A. Lazicki, M. Millot, and G. W. Collins Physics of Plasmas 28, 022708 (2021) Read the article → A sub-4 Kelvin radio frequency linear multipole wire trap    Katharina Geistlinger, Moritz Fischer, Steffen Spieler, Lena Remmers, Felix Duensing, Franziska Dahlmann, Eric Endres, and Roland Wester Review of Scientific Instruments 92, 023204 (2021) Read the article → Properties of states on Weyl algebra with variable multiplication law  Piotr Ługiewicz, Lech Jakóbczyk, and Andrzej Frydryszak Journal of Mathematical Physics 62, 023502 (2021) Read the article → Machine learning prediction of electron density and temperature from He I line ratios  D. Nishijima, S. Kajita, and G. R. Tynan Review of Scientific Instruments 92, 023505 (2021) Read the article → Numerical study of the phase behavior of rod-like colloidal particles with attractive tips    Justin T. Jack, and Paul C. Millett AIP Advances 11, 025030 (2021) Read the article → DFT based first principles study of novel combinations of perovskite‐type hydrides XGaH3 (X = Rb, Cs, Fr) for hydrogen storage applications    R. M. Arif Khalil, Shafqat Hayat, Muhammad Iqbal Hussain, Anwar Manzoor Rana, and Fayyaz Hussain AIP Advances 11, 025032 (2021) Read the article → Origin of spin–orbit torque in CoFeB single-layer CoFeB investigated via in-plane harmonic Hall measurements    Ye Du, Ryan Thompson, Makoto Kohda, and Junsaku Nitta AIP Advances 11, 025033 (2021) Read the article → Embedded quantum-error correction and controlled-phase gate for molecular spin qubits    A. Chiesa, F. Petiziol, E. Macaluso, S. Wimberger, P. Santini, and S. Carretta AIP Advances 11, 025134 (2021) Read the article → Finding the optimum design of the planar cutoff probe through a computational study    S. J. Kim, J. J. Lee, Y. S. Lee, D. W. Kim, and S. J. You AIP Advances 11, 025241 (2021) Read the article → Large amplitude slow ion-acoustic solitons, supersolitons, and double layers in a warm negative ion plasma with superthermal electrons    X. Mushinzimana, F. Nsengiyumva, and L. L. Yadav AIP Advances 11, 025325 (2021) Read the article → Thermal vibration of circular single-layered MoS2 predicted by the circular Mindlin plate model    Yiqing Zhang, and Lifeng Wang AIP Advances 11, 025328 (2021) Read the article → Thermal transport by electrons and ions in warm dense aluminum: A combined density functional theory and deep potential study    Qianrui Liu, Junyi Li, and Mohan Chen Matter and Radiation at Extremes 6, 026902 (2021) Read the article → Machine learning for materials design and discovery  Rama Vasudevan, Ghanshyam Pilania, and Prasanna V. Balachandran Journal of Applied Physics 129, 070401 (2021) Read the article → Detecting handedness of spatially oriented molecules by Coulomb explosion imaging  Cem Saribal, Alec Owens, Andrey Yachmenev, and Jochen Küpper J. Chem. Phys. 154, 071101 (2021) Read the article → Split Ga vacancies in n-type and semi-insulating -Ga2O3 single crystals    A. Karjalainen, I. Makkonen, J. Etula, K. Goto, H. Murakami, Y. Kumagai, and F. Tuomisto Appl. Phys. Lett. 118, 072104 (2021) Read the article → Prospects for hole doping in dilute-anion III-nitrides  Justin C. Goodrich, Chee-Keong Tan, Damir Borovac, and Nelson Tansu Appl. Phys. Lett. 118, 072106 (2021) Read the article → Optimization of asymmetric reference structures through non-evenly layered synthetic antiferromagnet for full bridge magnetic sensors based on CoFeB/MgO/CoFeB  Fernando Franco, Marilia Silva, Susana Cardoso, and Paulo P. Freitas Appl. Phys. Lett. 118, 072401 (2021) Read the article → Rotated read head design for high-density heat-assisted shingled magnetic recording  Wei-Heng Hsu, and R. H. Victora Appl. Phys. Lett. 118, 072406 (2021) Read the article → Tunable magnetism in ferroelectric α-In2Se3 by hole-doping  Chang Liu, Bing Wang, Guanwei Jia, Pengyu Liu, Huabing Yin, Shan Guan, and Zhenxiang Cheng Appl. Phys. Lett. 118, 072902 (2021) Read the article → Multiscale simulations of the electronic structure of III-nitride quantum wells with varied indium content: Connecting atomistic and continuum-based models  D. Chaudhuri, M. O'Donovan, T. Streckenbach, O. Marquardt, P. Farrell, S. K. Patra, T. Koprucki, and S. Schulz Journal of Applied Physics 129, 073104 (2021) Read the article → Efficient excimer-based white OLEDs with reduced efficiency roll-off  Jiang Wu, Lydia Ameri, Linyu Cao, and Jian Li Appl. Phys. Lett. 118, 073301 (2021) Read the article → Neural mode jump Monte Carlo  Luigi Sbailò, Manuel Dibak, and Frank Noé J. Chem. Phys. 154, 074101 (2021) Read the article → Uncertainty estimation for molecular dynamics and sampling    Giulio Imbalzano, Yongbin Zhuang, Venkat Kapil, Kevin Rossi, Edgar A. Engel, Federico Grasselli, and Michele Ceriotti J. Chem. Phys. 154, 074102 (2021) Read the article → Subspace theory with spherically symmetric densities  Á. Nagy J. Chem. Phys. 154, 074103 (2021) Read the article → Vibrational heat-bath configuration interaction  Jonathan H. Fetherolf, and Timothy C. Berkelbach J. Chem. Phys. 154, 074104 (2021) Read the article → Efficient implementation of the single-reference algebraic diagrammatic construction theory for charged excitations: Applications to the TEMPO radical and DNA base pairs  Samragni Banerjee, and Alexander Yu. Sokolov J. Chem. Phys. 154, 074105 (2021) Read the article → The Devil's Triangle of Kohn–Sham density functional theory and excited states  Rodrigo A. Mendes, Roberto L. A. Haiduke, and Rodney J. Bartlett J. Chem. Phys. 154, 074106 (2021) Read the article → Artificial neural networks for the kinetic energy functional of non-interacting fermions  S. Alireza Ghasemi, and Thomas D. Kühne J. Chem. Phys. 154, 074107 (2021) Read the article → Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states  Thais R. Scott, Meagan S. Oakley, Matthew R. Hermes, Andrew M. Sand, Roland Lindh, Donald G. Truhlar, and Laura Gagliardi J. Chem. Phys. 154, 074108 (2021) Read the article → Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems  Diptarka Hait, Yu Hsuan Liang, and Martin Head-Gordon J. Chem. Phys. 154, 074109 (2021) Read the article → Measuring correlated electron motion in atoms with the momentum-balance density  Lucy G. Todd, and Joshua W. Hollett J. Chem. Phys. 154, 074110 (2021) Read the article → A spectroscopic model for the low-lying electronic states of NO  Qianwei Qu, Bridgette Cooper, Sergei N. Yurchenko, and Jonathan Tennyson J. Chem. Phys. 154, 074112 (2021) Read the article → Exploring non-linear correlators on AGP  Armin Khamoshi, Guo P. Chen, Thomas M. Henderson, and Gustavo E. Scuseria J. Chem. Phys. 154, 074113 (2021) Read the article → Sampling initial positions and momenta for nuclear trajectories from quantum mechanical distributions  Yuxuan Yao, William L. Hase, Giovanni Granucci, and Maurizio Persico J. Chem. Phys. 154, 074115 (2021) Read the article → Ultrafast transient absorption spectroscopy of the photodecarbonylation of photo-oxadibenzocyclooctyne (photo-ODIBO)  Learnmore Shenje, William Thompson, Zichun Ren, Nannan Lin, Vladimir Popik, and Susanne Ullrich J. Chem. Phys. 154, 074302 (2021) Read the article → Dipole-bound and valence excited states of AuF anions via resonant photoelectron spectroscopy    Yuzhu Lu, Rulin Tang, Xiaoxi Fu, Hongtao Liu, and Chuangang Ning J. Chem. Phys. 154, 074303 (2021) Read the article → Size-dependent polarizabilities and van der Waals dispersion coefficients of fullerenes from large-scale complex polarization propagator calculations    Manuel Brand, Karan Ahmadzadeh, Xin Li, Zilvinas Rinkevicius, Wissam A. Saidi, and Patrick Norman J. Chem. Phys. 154, 074304 (2021) Read the article → Isotope-specific reactions of acetonitrile (CH3CN) with trapped, translationally cold CCl+  O. A. Krohn, K. J. Catani, J. Greenberg, S. P. Sundar, G. da Silva, and H. J. Lewandowski J. Chem. Phys. 154, 074305 (2021) Read the article → Formation of negative and positive ions in the radiosensitizer nimorazole upon low-energy electron collisions  R. Meißner, L. Feketeová, A. Bayer, P. Limão-Vieira, and S. Denifl J. Chem. Phys. 154, 074306 (2021) Read the article → Determination of thermodynamic and microscopic origins of the Soret effect in sodium silicate melts: Prediction of sign change of the Soret coefficient  Masahiro Shimizu, Tsubasa Fukuyo, Jun Matsuoka, Kento Nakashima, Kenzo Sato, Tomohiro Kiyosawa, Masayuki Nishi, Yasuhiko Shimotsuma, and Kiyotaka Miura J. Chem. Phys. 154, 074501 (2021) Read the article → Shear viscosity prediction of alcohols, hydrocarbons, halogenated, carbonyl, nitrogen-containing, and sulfur compounds using the variable force fields  Qiang Zhu, Yuming Gu, Limu Hu, Théophile Gaudin, Mengting Fan, and Jing Ma J. Chem. Phys. 154, 074502 (2021) Read the article → Viscuit and the fluctuation theorem investigation of shear viscosity by molecular dynamics simulations: The information and the noise  D. M. Heyes, D. Dini, and E. R. Smith J. Chem. Phys. 154, 074503 (2021) Read the article → n-decane diffusion in carbon nanotubes with vibration  Zhongliang Chen, Xiaohu Dong, and Zhangxin Chen J. Chem. Phys. 154, 074505 (2021) Read the article → Theoretical study of surface segregation and ordering in Ni-based bimetallic surface alloys    Dong Luan, and Hong Jiang J. Chem. Phys. 154, 074702 (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. 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