Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert 04 December 2021 Quantum Chemistry My Settings Composite entanglement topology and extensional rheology of symmetric ring-linear polymer blends  Thomas C. O'Connor, Ting Ge, and Gary S. Grest Journal of Rheology 66, 49 (2022) Read the article → Dynamic light scattering studies on ethylene-propylene copolymers in a hydrocarbon based oil  Joseph H. Baker, Jingwen Zhang, Mingzhen Zhao, Michael Mullins, and Hung-Jue Sue Journal of Rheology 66, 105 (2022) Read the article → Electric field- and strain-induced quantum phase transitions in a spin chain  A. A. Zvyagin Low Temperature Physics 47, 948 (2021) Read the article → Optical spectroscopy study of KDy(WO4)2: Crystal-field levels of Dy3+ and the Jahn–Teller transition  S. A. Klimin, and A. V. Peschanskii Low Temperature Physics 47, 973 (2021) Read the article → Dependence of lung ultrasound vertical artifacts on frequency, bandwidth, focus and angle of incidence: An in vitro study  Federico Mento, and Libertario Demi The Journal of the Acoustical Society of America 150, 4075 (2021) Read the article → Phase-separated indenofluorene arrays stabilized by hydrogen and halogen bonds on Au(111)  Jong Hwan Park, Min Hui Chang, Won Jun Jang, Seungwu Han, and Se-Jong Kahng Journal of Vacuum Science & Technology A 40, 013201 (2022) Read the article → Reflection absorption infrared spectroscopy of the surface chemistry of furfural on Pd(111)  Robert Bavisotto, Sree Pradipta Roy, and Wilfred T. Tysoe Journal of Vacuum Science & Technology A 40, 013203 (2022) Read the article → Simulation of a flat folding nano-swimmer confined in a nanopore    Gaetan Delhaye, Felix Mercier, and Victor Teboul Physics of Fluids 33, 122001 (2021) Read the article → Transcritical transition of the fluid around the interface  Bonan Xu, Yanqi Zhu, Hanhui Jin, Yu Guo, and Jianren Fan Physics of Fluids 33, 122106 (2021) Read the article → TrapREMI: A reaction microscope inside an electrostatic ion beam trap      F. Schotsch, I. Zebergs, S. Augustin, H. Lindenblatt, L. Hoibl, D. Djendjur, C. D. Schroeter, T. Pfeifer, and R. Moshammer Review of Scientific Instruments 92, 123201 (2021) Read the article → Calculated optical properties of donor molecules based on benzo[1,2-b:4,5-b′]dithiophene and its derivatives    Giuseppe M. Paternò, Andrea Farina, and Francesco Scotognella AIP Advances 11, 125001 (2021) Read the article → A study on the diffusion properties of oxygen in Al and W-doped λ-Ta2O5    Xinghui Wu, Nana Cui, Qiuhui Zhang, Wenju Wang, and Qixing Xu AIP Advances 11, 125302 (2021) Read the article → Excitons: Energetics and spatiotemporal dynamics  Seogjoo J. Jang, Irene Burghardt, Chao-Ping Hsu, and Christopher J. Bardeen J. Chem. Phys. 155, 200401 (2021) Read the article → Ensemble Monte Carlo modeling of quantum cascade detectors    Christian Jirauschek, Johannes Popp, Michael Haider, Martin Franckié, and Jérôme Faist Journal of Applied Physics 130, 203103 (2021) Read the article → Photophysical properties of zero-dimensional perovskites studied by PBE0 and GW+BSE methods  Xiuli Yang, Sai Mu, Hongliang Shi, and Mao-Hua Du Journal of Applied Physics 130, 203106 (2021) Read the article → A generalized hybrid scheme for multireference methods  A. Waigum, J. A. Black, and A. Köhn J. Chem. Phys. 155, 204106 (2021) Read the article → A new generation of diagonal self-energies for the calculation of electron removal energies  Ernest Opoku, Filip Pawłowski, and J. V. Ortiz J. Chem. Phys. 155, 204107 (2021) Read the article → Training algorithm matters for the performance of neural network potential: A case study of Adam and the Kalman filter optimizers    Yunqi Shao, Florian M. Dietrich, Carl Nettelblad, and Chao Zhang J. Chem. Phys. 155, 204108 (2021) Read the article → An implicit split-operator algorithm for the nonlinear time-dependent Schrödinger equation    Julien Roulet, and Jiří Vaníček J. Chem. Phys. 155, 204109 (2021) Read the article → Compacting the density matrix in quantum dynamics: Singular value decomposition of the surprisal and the dominant constraints for anharmonic systems  K. Komarova, Francoise Remacle, and R. D. Levine J. Chem. Phys. 155, 204110 (2021) Read the article → Accelerating molecular property calculations with semiempirical preconditioning  Zehao Zhou, and Shane M. Parker J. Chem. Phys. 155, 204111 (2021) Read the article → Assessing and rationalizing the performance of Hessian update schemes for reaction path Hamiltonian rate calculations  R. Chantreau Majerus, C. Robertson, and S. Habershon J. Chem. Phys. 155, 204112 (2021) Read the article → Robustness of the chiral-icosahedral golden shell I-Au60 in multi-shell structures  S. M. Mullins, R. L. Whetten, H.-Ch. Weissker, and X. López-Lozano J. Chem. Phys. 155, 204307 (2021) Read the article → A molecular perspective on induced charges on a metallic surface    Giovanni Pireddu, Laura Scalfi, and Benjamin Rotenberg J. Chem. Phys. 155, 204705 (2021) Read the article → The role of hydrophobic hydration in the free energy of chemical reactions at the gold/water interface: Size and position effects  Alessandra Serva, Martina Havenith, and Simone Pezzotti J. Chem. Phys. 155, 204706 (2021) Read the article → Erratum: "Indirect light absorption model for highly strained silicon infrared sensors" [J. Appl. Phys. 130, 055105 (2021)]  Nicolas Roisin, Guillaume Brunin, Gian-Marco Rignanese, Denis Flandre, and Jean-Pierre Raskin Journal of Applied Physics 130, 209901 (2021) Read the article → Structural and high-field magnetic properties of Laves phase RFe2-H hydrides  I. S. Tereshina, A. Yu. Karpenkov, D. I. Gorbunov, M. Doerr, E. A. Tereshina-Chitrova, and H. Drulis Journal of Applied Physics 130, 210901 (2021) Read the article → Thermal conductivity prediction by atomistic simulation methods: Recent advances and detailed comparison  Xiaokun Gu, Zheyong Fan, and Hua Bao Journal of Applied Physics 130, 210902 (2021) Read the article → Domain wall pinning through nanoscale interfacial Dzyaloshinskii–Moriya interaction  Durgesh Kumar, JianPeng Chan, and S. N. Piramanayagam Journal of Applied Physics 130, 213901 (2021) Read the article → An accurate, non-empirical method for incorporating decoherence into Ehrenfest dynamics  Michael P. Esch, and Benjamin G. Levine J. Chem. Phys. 155, 214101 (2021) Read the article → Revised crystal structure and electronic properties of high dielectric ceramics  Rajyavardhan Ray, A. K. Himanshu, Golak K. Mandal, Uday Kumar, S. N. Jha, N. Patra, D. Bhattacharya, A. B. Shinde, Manuel Richter, and P. S. R. Krishna Journal of Applied Physics 130, 214101 (2021) Read the article → Longitudinal and transverse NMR relaxivities of Ln(III)-DOTA complexes: A comprehensive investigation  Davide Cicolari, Fabio Santanni, Leonardo Grassi, Francesca Brero, Marta Filibian, Teresa Recca, Paolo Arosio, Mauro Perfetti, Manuel Mariani, Roberta Sessoli, and Alessandro Lascialfari J. Chem. Phys. 155, 214201 (2021) Read the article → Environmental modifications of atomic properties: The ground and 1s2p excited states of compressed helium  N. C. Pyper, T. C. Naginey, and Colm T. Whelan J. Chem. Phys. 155, 214301 (2021) Read the article → Calculation of electric quadrupole linestrengths for diatomic molecules: Application to the H2, CO, HF, and O2 molecules  W. Somogyi, S. N. Yurchenko, and A. Yachmenev J. Chem. Phys. 155, 214303 (2021) Read the article → Anomalous temperature dependence of the experimental x-ray structure factor of supercooled water    Niloofar Esmaeildoost, Harshad Pathak, Alexander Späh, Thomas J. Lane, Kyung Hwan Kim, Cheolhee Yang, Katrin Amann-Winkel, Marjorie Ladd-Parada, Fivos Perakis, Jayanath Koliyadu, Alexander R. Oggenfuss, Philip J. M. Johnson, Yunpei Deng, Serhane Zerdane, Roman Mankowsky, Paul Beaud, Henrik T. Lemke, Anders Nilsson, and Jonas A. Sellberg J. Chem. Phys. 155, 214501 (2021) Read the article → On the role of intermolecular vibrational motions for ice polymorphs. III. Mode characteristics associated with negative thermal expansion  Hideki Tanaka, Takuma Yagasaki, and Masakazu Matsumoto J. Chem. Phys. 155, 214502 (2021) Read the article → Dynamics and phase behavior of two-dimensional size-asymmetric binary mixtures of core-softened colloids  Luis A. Padilla, Andres A. León-Islas, Jesse Funkhouser, Julio C. Armas-Pérez, and Abelardo Ramírez-Hernández J. Chem. Phys. 155, 214901 (2021) Read the article → Semiflexible oligomers crystallize via a cooperative phase transition  Pierre Kawak, Dakota S. Banks, and Douglas R. Tree J. Chem. Phys. 155, 214902 (2021) Read the article → Osmotic pressure and swelling behavior of ionic microcapsules  Mohammed O. Alziyadi, and Alan R. Denton J. Chem. Phys. 155, 214904 (2021) Read the article → Electronic structure tuning of α-SrSi2 by isotropic strain and isoelectronic impurity incorporation: A first-principles study for enhancement of low-temperature thermoelectric performance    Daishi Shiojiri, Tsutomu Iida, Masato Yamaguchi, Naomi Hirayama, and Yoji Imai Journal of Applied Physics 130, 215103 (2021) Read the article → Methodology and meaning of computing heat flux via atomic stress in systems with constraint dynamics      Donatas Surblys, Hiroki Matsubara, Gota Kikugawa, and Taku Ohara Journal of Applied Physics 130, 215104 (2021) Read the article → Prediction of the molecular-level critical shear rates for the liquid exfoliation of graphene layers  Jongmyung Kim, and Tae-Rin Lee Journal of Applied Physics 130, 215105 (2021) Read the article → Comparative study of the effect of van der Waals interactions on stacking fault energies in SiC  Hiroki Sakakima, Asuka Hatano, and Satoshi Izumi Journal of Applied Physics 130, 215701 (2021) Read the article → Understanding the phase transformation mechanisms that affect the dynamic response of Fe-based microstructures at the atomic scales  Avanish Mishra, Jonathan Lind, Mukul Kumar, and Avinash M. Dongare Journal of Applied Physics 130, 215902 (2021) Read the article → Thermal gradient effect on helium and self-interstitial transport in tungsten  Enrique Martínez, Nithin Mathew, Danny Perez, Sophie Blondel, Dwaipayan Dasgupta, Brian D. Wirth, and Dimitrios Maroudas Journal of Applied Physics 130, 215904 (2021) Read the article → Retraction: "Probing photodissociation dynamics using ring polymer molecular dynamics" [J. Chem. Phys. 150, 114105 (2019)]  Rajwant Kaur, and Ralph Welsch J. Chem. Phys. 155, 219902 (2021) Read the article → Enhancing hole injection by electric dipoles for efficient blue InP QLEDs    Yangzhi Tan, Wenda Zhang, Xiangtian Xiao, Jiayun Sun, Jingrui Ma, Tianqi Zhang, Guanding Mei, Zhaojin Wang, Fangqing Zhao, Dan Wu, Wallace C. H. Choy, Xiao Wei Sun, and Kai Wang Appl. Phys. Lett. 119, 221105 (2021) Read the article → Charge collection and trapping mechanisms in hexagonal boron nitride epilayers  M. Almohammad, J. Li, J. Y. Lin, and H. X. Jiang Appl. Phys. Lett. 119, 221111 (2021) Read the article → High hardness metal compounds: Prediction of Re3C under pressure  Peiju Hu, Xing Xie, Huafeng Dong, Minru Wen, Le Huang, Zhongfei Mu, Fugen Wu, and Chengyong Wang Appl. Phys. Lett. 119, 221902 (2021) Read the article → Interlayer magnetic interactions in -twisted bilayer CrI3  Haodong Yu, Jize Zhao, and Fawei Zheng Appl. Phys. Lett. 119, 222403 (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. To reserve ad space or request further information on e-mail sponsorships, please email adinfo@aip.org or visit scitation.org/advertising.