Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert July 2021 Quantum Chemistry My Settings Rouse model with fluctuating internal friction  R. Kailasham, Rajarshi Chakrabarti, and J. Ravi Prakash Journal of Rheology 65, 903 (2021) Read the article → Modeling of microcracks and edge dislocations trapping of impurity atoms in Fe-C: MD simulation  Roman M. Gerasimov, Pavel S. Volegov, and Dmitriy S. Gribov AIP Conference Proceedings 2371, 020003 (2021) Read the article → A molecular dynamics simulation analysis of mixed mode crack growth  Larisa V. Stepanova, and Oksana N. Belova AIP Conference Proceedings 2371, 020012 (2021) Read the article → Extra high-Q resonances and extraordinary transparency in finite fragments of dielectric metasurfaces: Prospects for 5G applications  Saeid Jamilan, Varsha Vijay Kumar, Muhammad Danyal, and Elena Semouchkina Appl. Phys. Lett. 119, 021103 (2021) Read the article → Strain dependent spin-blockade effect realization in the charge-disproportionated SrCoO2.5 thin films  Sourav Chowdhury, R. J. Choudhary, and D. M. Phase Appl. Phys. Lett. 119, 021901 (2021) Read the article → High-temperature properties and enhanced magnetic properties by magnetic field heat treatment of D022 Mn3−xGa (x = 0, 0.2, and 0.4) alloys  Dong Liang, Guang Tian, Chao Yun, Hui Zhao, Shunquan Liu, Changsheng Wang, Jingzhi Han, Honglin Du, Qing Xu, Yan Zhang, Jinbo Yang, and Wenyun Yang Appl. Phys. Lett. 119, 022403 (2021) Read the article → Domain wall dynamics in ferromagnet/Ru/ferromagnet stacks with a wedged spacer  Yuelei Zhao, Sheng Yang, Jing Xia, Xiaoguang Li, Kai Wu, Yuqing Zhou, Kaiquan Fan, Xichao Zhang, and Yan Zhou Appl. Phys. Lett. 119, 022406 (2021) Read the article → Thermodynamic driving force of transient negative capacitance of ferroelectric capacitors  Yuanyuan Zhang, Xiaoqing Sun, Junshuai Chai, Hao Xu, Xueli Ma, Jinjuan Xiang, Kai Han, Xiaolei Wang, Wenwu Wang, and Tianchun Ye Appl. Phys. Lett. 119, 022901 (2021) Read the article → Two-dimensional carrier gas at complex oxide interfaces: Control of functionality  Wente Li, Lingyuan Gao, Wei Guo, Agham Posadas, and Alexander A. Demkov Journal of Applied Physics 130, 024103 (2021) Read the article → First-principles calculations of spontaneous polarization in ScAlN  Koga Furuta, Kenji Hirata, Sri Ayu Anggraini, Morito Akiyama, Masato Uehara, and Hiroshi Yamada Journal of Applied Physics 130, 024104 (2021) Read the article → Variationally optimized orbital approach to trions in two-dimensional materials  Yao-Wen Chang, and Yia-Chung Chang J. Chem. Phys. 155, 024110 (2021) Read the article → Generalized discrete truncated Wigner approximation for nonadiabatic quantum-classical dynamics  Haifeng Lang, Oriol Vendrell, and Philipp Hauke J. Chem. Phys. 155, 024111 (2021) Read the article → Dipolar Poisson models in a dual view  Hélène Berthoumieux, Geoffrey Monet, and Ralf Blossey J. Chem. Phys. 155, 024112 (2021) Read the article → Assessment of interstitial potentials for rapid prediction of absolute band energies in crystals  Liam Harnett-Caulfield, and Aron Walsh J. Chem. Phys. 155, 024113 (2021) Read the article → Electrochemistry from first-principles in the grand canonical ensemble  Arihant Bhandari, Chao Peng, Jacek Dziedzic, Lucian Anton, John R. Owen, Denis Kramer, and Chris-Kriton Skylaris J. Chem. Phys. 155, 024114 (2021) Read the article → Highly efficient implementation of the analytical gradients of pseudospectral time-dependent density functional theory  Yixiang Cao, Mathew D. Halls, and Richard A. Friesner J. Chem. Phys. 155, 024115 (2021) Read the article → Generative adversarial networks for transition state geometry prediction  Małgorzata Z. Makoś, Niraj Verma, Eric C. Larson, Marek Freindorf, and Elfi Kraka J. Chem. Phys. 155, 024116 (2021) Read the article → Accurate prediction of hydration free energies and solvation structures using molecular density functional theory with a simple bridge functional    Daniel Borgis, Sohvi Luukkonen, Luc Belloni, and Guillaume Jeanmairet J. Chem. Phys. 155, 024117 (2021) Read the article → Origin invariant full optical rotation tensor in the length dipole gauge without London atomic orbitals  Marco Caricato, and Ty Balduf J. Chem. Phys. 155, 024118 (2021) Read the article → Evaluation of two-particle properties within finite-temperature self-consistent one-particle Green's function methods: Theory and application to GW and GF2    Pavel Pokhilko, Sergei Iskakov, Chia-Nan Yeh, and Dominika Zgid J. Chem. Phys. 155, 024119 (2021) Read the article → Assessment and prediction of band edge locations of nitrides using a self-consistent hybrid functional  Se-Jun Kim, Sébastien Lebègue, Hyungjun Kim, and Won June Kim J. Chem. Phys. 155, 024120 (2021) Read the article → Correlating structural rules with electronic properties of ligand-protected alloy nanoclusters  Michael J. Cowan, Anantha Venkataraman Nagarajan, and Giannis Mpourmpakis J. Chem. Phys. 155, 024303 (2021) Read the article → Revisiting conformations of methyl lactate in water and methanol  Sergey A. Katsyuba, Sebastian Spicher, Tatiana P. Gerasimova, and Stefan Grimme J. Chem. Phys. 155, 024507 (2021) Read the article → Crowding effects on water-mediated hydrophobic interactions  Rahul Sahu, and Divya Nayar J. Chem. Phys. 155, 024903 (2021) Read the article → Ab initio study on the fast reversible phase transitions of Ge2Sb2Te5  Fei Yang, Yue Tao, Le Zhang, Junnan Han, Xincheng Cao, Zhenguo Zhuo, Ziyue Zhu, Wenjin Liu, and Yuehua Dai Journal of Applied Physics 130, 025106 (2021) Read the article → Effects of diffused hydrogen atoms on thermomechanical properties and contact behavior of a diamond-like carbon film  Benjamin Dankesreiter, Jingan Song, Shahriar Mufid Rahman, Nayem Mohammed Reza Shah, and Chang-Dong Yeo Journal of Applied Physics 130, 025303 (2021) Read the article → Comment on "Flexibility of short DNA helices with finite-length effect: From base pairs to tens of base pairs" [J. Chem. Phys. 142, 125103 (2015)]  Midas Segers, Enrico Skoruppa, Jan A. Stevens, Merijn Vangilbergen, Aderik Voorspoels, and Enrico Carlon J. Chem. Phys. 155, 027101 (2021) Read the article → Field-induced response of non-spherical magnetopolymersomes: Coarse-grained molecular dynamics model  Alexandr Ryzhkov, and Yuriy Raikher AIP Conference Proceedings 2371, 030006 (2021) Read the article → Nuclear–electronic orbital methods: Foundations and prospects    Sharon Hammes-Schiffer J. Chem. Phys. 155, 030901 (2021) Read the article → Atomic-scale understanding on the physics and control of intrinsic point defects in lead halide perovskites    Jun Kang, Jingbo Li, and Su-Huai Wei Applied Physics Reviews 8, 031302 (2021) Read the article → Computational design of moiré assemblies aided by artificial intelligence      Georgios A. Tritsaris, Stephen Carr, and Gabriel R. Schleder Applied Physics Reviews 8, 031401 (2021) Read the article → An improved Slater's transition state approximation  Kimihiko Hirao, Takahito Nakajima, and Bun Chan J. Chem. Phys. 155, 034101 (2021) Read the article → Molecular dynamics simulations of void-mediated polarization vortex domain switching in compressed BaTiO3 nanofilm    Di Peng, Xinhua Yang, Wenkai Jiang, and Xiaobao Tian Journal of Applied Physics 130, 034101 (2021) Read the article → Simplified tuning of long-range corrected density functionals for use in symmetry-adapted perturbation theory  Montgomery Gray, and John M. Herbert J. Chem. Phys. 155, 034103 (2021) Read the article → Multi-channel distorted-wave Born approximation for rovibrational transition rates in molecular collisions    Taha Selim, Arthur Christianen, Ad van der Avoird, and Gerrit C. Groenenboom J. Chem. Phys. 155, 034105 (2021) Read the article → Self-learning hybrid Monte Carlo method for isothermal–isobaric ensemble: Application to liquid silica  Keita Kobayashi, Yuki Nagai, Mitsuhiro Itakura, and Motoyuki Shiga J. Chem. Phys. 155, 034106 (2021) Read the article → Size-consistent explicitly correlated triple excitation correction    Mihály Kállay, Réka A. Horváth, László Gyevi-Nagy, and Péter R. Nagy J. Chem. Phys. 155, 034107 (2021) Read the article → First-principles correction scheme for linear-response time-dependent density functional theory calculations of core electronic states  Augustin Bussy, and Jürg Hutter J. Chem. Phys. 155, 034108 (2021) Read the article → Solving the Wigner equation with signed particle Monte Carlo for chemically relevant potentials  Yu Wang, and Lena Simine J. Chem. Phys. 155, 034109 (2021) Read the article → Scaling up electronic structure calculations on quantum computers: The frozen natural orbital based method of increments  Prakash Verma, Lee Huntington, Marc P. Coons, Yukio Kawashima, Takeshi Yamazaki, and Arman Zaribafiyan J. Chem. Phys. 155, 034110 (2021) Read the article → Broadband visible two-dimensional spectroscopy of molecular dyes  Lars Mewes, Rebecca A. Ingle, Andre Al Haddad, and Majed Chergui J. Chem. Phys. 155, 034201 (2021) Read the article → Multiplet analysis by strong-coupling-artifact-suppression 2D J-resolved NMR spectroscopy  Haolin Zhan, Fengqi Zhan, Cunyuan Gao, Enping Lin, Chengda Huang, Xiaoqing Lin, Yuqing Huang, and Zhong Chen J. Chem. Phys. 155, 034202 (2021) Read the article → Understanding the interaction between carboxylates and coinage metals from first principles  Tongyu Liu, and De-en Jiang J. Chem. Phys. 155, 034301 (2021) Read the article → Vibronic transitions and spin–orbit coupling of three-membered metallacycles formed by lanthanide-mediated dehydrogenation of dimethylamine  Silver Nyambo, Yuchen Zhang, and Dong-Sheng Yang J. Chem. Phys. 155, 034302 (2021) Read the article → Funneling dynamics in a phenylacetylene trimer: Coherent excitation of donor excitonic states and their superposition  Gabriel Breuil, Etienne Mangaud, Benjamin Lasorne, Osman Atabek, and Michèle Desouter-Lecomte J. Chem. Phys. 155, 034303 (2021) Read the article → Doping effect on the structure and properties of eight-electron silver nanoclusters  Yu-Jie Zhong, Jian-Hong Liao, Tzu-Hao Chiu, Franck Gam, Samia Kahlal, Jean-Yves Saillard, and C. W. Liu J. Chem. Phys. 155, 034304 (2021) Read the article → Hydrogen bonding networks and cooperativity effects in the aqueous solvation of trimethylene oxide and sulfide rings by microwave spectroscopy and computational chemistry  Weslley G. D. P. Silva, and Jennifer van Wijngaarden J. Chem. Phys. 155, 034305 (2021) Read the article → Internal molecular conformation of organic glasses: A NEXAFS study  Amara Zuhaib, and Stephen G. Urquhart J. Chem. Phys. 155, 034503 (2021) Read the article → Spectra and nature of the electronic states of [1]Benzothieno[3,2-b][1]benzothiophene (BTBT): Single crystal and the aggregates  Irena Deperasińska, Marzena Banasiewicz, Paweł Gawryś, Olaf Morawski, Joanna Olas, and Boleslaw Kozankiewicz J. Chem. Phys. 155, 034504 (2021) Read the article → Effect of surface properties and polymer chain length on polymer adsorption in solution  Emily Y. Lin, Amalie L. Frischknecht, Karen I. Winey, and Robert A. Riggleman J. Chem. Phys. 155, 034701 (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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