Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert August 2021 Quantum Chemistry My Settings Vocal fold dynamics in a synthetic self-oscillating model: Intraglottal aerodynamic pressure and energy  Mohsen Motie-Shirazi, Matías Zañartu, Sean D. Peterson, and Byron D. Erath The Journal of the Acoustical Society of America 150, 1332 (2021) Read the article → Metastable materials discovery in the age of large-scale computation    Félix Therrien, Eric B. Jones, and Vladan Stevanović Applied Physics Reviews 8, 031310 (2021) Read the article → Thermal transport in defective and disordered materials    Riley Hanus, Ramya Gurunathan, Lucas Lindsay, Matthias T. Agne, Jingjing Shi, Samuel Graham, and G. Jeffrey Snyder Applied Physics Reviews 8, 031311 (2021) Read the article → Chirality-induced zigzag domain wall in in-plane magnetized ultrathin films    Gong Chen, MacCallum Robertson, Heeyoung Kwon, Changyeon Won, Andreas K. Schmid, and Kai Liu Journal of Vacuum Science & Technology A 39, 053410 (2021) Read the article → Pressure-induced robust emission in a zero-dimensional hybrid metal halide (C9NH20)6Pb3Br12    Mengting Chen, Songhao Guo, Kejun Bu, Sujin Lee, Hui Luo, Yiming Wang, Bingyan Liu, Zhipeng Yan, Hongliang Dong, Wenge Yang, Biwu Ma, and Xujie Lü Matter and Radiation at Extremes 6, 058401 (2021) Read the article → Quantum dynamics with ab initio potentials  Hua Guo, Graham Worth, and Wolfgang Domcke J. Chem. Phys. 155, 080401 (2021) Read the article → Improving MP2 bandgaps with low-scaling approximations to EOM-CCSD    Malte F. Lange, and Timothy C. Berkelbach J. Chem. Phys. 155, 081101 (2021) Read the article → Direct observation of topological charge impacting skyrmion bubble stability in Pt/Ni/Co asymmetric superlattices    Nisrit Pandey, Maxwell Li, Marc De Graef, and Vincent Sokalski APL Materials 9, 081114 (2021) Read the article → Thermoelectric properties of Bi2O2Se single crystals    Jialu Wang, Wanghua Hu, Zhefeng Lou, Zhuokai Xu, Xiaohui Yang, Tao Wang, and Xiao Lin Appl. Phys. Lett. 119, 081901 (2021) Read the article → Discarded gems: Thermoelectric performance of materials with band gap emerging at the hybrid-functional level  Kristian Berland, Ole Martin Løvvik, and Rasmus Tranås Appl. Phys. Lett. 119, 081902 (2021) Read the article → Impact of visible light and humidity on the stability of high-power light emitting diode packaging material  Abdul Shabir, and Cher Ming Tan Journal of Applied Physics 130, 083101 (2021) Read the article → Type-II GeC/ZnTe heterostructure with high-efficiency of photoelectrochemical water splitting  Moyun Cao, Lijun Luan, Zhu Wang, Yan Zhang, Yun Yang, Jian Liu, Ye Tian, Xing Wei, Jibin Fan, Yafei Xie, and Li Duan Appl. Phys. Lett. 119, 083101 (2021) Read the article → Control of electron and electron–hole pair dynamics on nonlinear lattice bilayers by strong solitons  A. P. Chetverikov, W. Ebeling, E. Schöll, and M. G. Velarde Chaos 31, 083123 (2021) Read the article → Molecular dynamics simulations of the permeation and distribution of plasma ROS in aquaporin-1    Zichen Wang, Tong Zhao, Yujia Hu, Liang Zou, Xiaolong Wang, and Yuantao Zhang Physics of Plasmas 28, 083509 (2021) Read the article → Lees–Edwards boundary conditions for translation invariant shear flow: Implementation and transport properties    Sebastian Bindgen, Florian Weik, Rudolf Weeber, Erin Koos, and Pierre de Buyl Physics of Fluids 33, 083615 (2021) Read the article → Improved performance of wide bandwidth neutron-spin polarizer due to ferromagnetic interlayer exchange coupling    R. Maruyama, D. Yamazaki, H. Aoki, K. Akutsu-Suyama, T. Hanashima, N. Miyata, K. Soyama, T. Bigault, T. Saerbeck, and P. Courtois Journal of Applied Physics 130, 083904 (2021) Read the article → Machine learning implicit solvation for molecular dynamics    Yaoyi Chen, Andreas Krämer, Nicholas E. Charron, Brooke E. Husic, Cecilia Clementi, and Frank Noé J. Chem. Phys. 155, 084101 (2021) Read the article → Multi-configurational short-range density functional theory can describe spin–spin coupling constants of transition metal complexes  Erik Rosendahl Kjellgren, and Hans Jørgen Aagaard Jensen J. Chem. Phys. 155, 084102 (2021) Read the article → Vibrational entropy-enhanced magnetocaloric effect in Mn-rich high-entropy alloys  Shuo Huang, Zhihua Dong, Esmat Dastanpour, Valter Ström, Guocai Chai, Lajos Károly Varga, Olle Eriksson, and Levente Vitos Appl. Phys. Lett. 119, 084102 (2021) Read the article → Predictive optical photoabsorption of Ag24Au(DMBT)18− via efficient TDDFT simulations  Marco Medves, Luca Sementa, Daniele Toffoli, Giovanna Fronzoni, Kumaranchira Ramankutty Krishnadas, Thomas Bürgi, Sara Bonacchi, Tiziano Dainese, Flavio Maran, Alessandro Fortunelli, and Mauro Stener J. Chem. Phys. 155, 084103 (2021) Read the article → Thermal self-synchronization of nano-objects  Zhongwei Zhang, Yangyu Guo, Marc Bescond, Jie Chen, Masahiro Nomura, and Sebastian Volz Journal of Applied Physics 130, 084301 (2021) Read the article → A full-dimensional ab initio intermolecular potential energy surface and rovibrational spectra for OC–HF and OC–DF  Qiong Liu, Lu Liu, Feng An, Jing Huang, Yanzi Zhou, and Daiqian Xie J. Chem. Phys. 155, 084302 (2021) Read the article → Transient performance analysis of graphene FET gated via ionic solid by numerical simulations based on tight-binding method and Nernst–Planck–Poisson equations  Koki Arihori, Matsuto Ogawa, Satofumi Souma, Junko Sato-Iwanaga, and Masa-aki Suzuki Journal of Applied Physics 130, 084302 (2021) Read the article → Defects in multilayer MoS2 grown by pulsed laser deposition and their impact on electronic structure    H. Sharona Journal of Applied Physics 130, 084303 (2021) Read the article → Energies, structures, and harmonic frequencies of small water clusters from the direct random phase approximation  Julianna Chedid, Nedjie Jocelyn, and Henk Eshuis J. Chem. Phys. 155, 084303 (2021) Read the article → Molecular level insight into the solvation of cellulose in deep eutectic solvents  Vahideh Alizadeh, and Barbara Kirchner J. Chem. Phys. 155, 084501 (2021) Read the article → Covalently linked hydrogen bond donors: The other side of molecular frustration in deep eutectic solvents  Elizabeth A. Recker, David Hardy, Grace I. Anderson, Arsalan Mirjafari, and Durgesh V. Wagle J. Chem. Phys. 155, 084502 (2021) Read the article → Kinetic pathways of water exchange in the first hydration shell of magnesium: Influence of water model and ionic force field    Sebastian Falkner, and Nadine Schwierz J. Chem. Phys. 155, 084503 (2021) Read the article → Enhanced water transport through short nanochannels by regulating the direction of hydrostatic pressure  Qi-Lin Zhang, Ya-Xian Wu, Gang Wang, Rong-Yao Yang, and Shu-Guang Liu Journal of Applied Physics 130, 084701 (2021) Read the article → Tuning the interfacial stoichiometry of InP core and InP/ZnSe core/shell quantum dots  Nayon Park, Forrest W. Eagle, Asher J. DeLarme, Madison Monahan, Talia LoCurto, Ryan Beck, Xiaosong Li, and Brandi M. Cossairt J. Chem. Phys. 155, 084701 (2021) Read the article → Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package    Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Narbe Mardirossian, Pavel Pokhilko, Alec F. White, Marc P. Coons, Adrian L. Dempwolff, Zhengting Gan, Diptarka Hait, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Jörg Kussmann, Adrian W. Lange, Ka Un Lao, Daniel S. Levine, Jie Liu, Simon C. McKenzie, Adrian F. Morrison, Kaushik D. Nanda, Felix Plasser, Dirk R. Rehn, Marta L. Vidal, Zhi-Qiang You, Ying Zhu, Bushra Alam, Benjamin J. Albrecht, Abdulrahman Aldossary, Ethan Alguire, Josefine H. Andersen, Vishikh Athavale, Dennis Barton, Khadiza Begam, Andrew Behn, Nicole Bellonzi, Yves A. Bernard, Eric J. Berquist, Hugh G. A. Burton, Abel Carreras, Kevin Carter-Fenk, Romit Chakraborty, Alan D. Chien, Kristina D. Closser, Vale Cofer-Shabica, Saswata Dasgupta, Marc de Wergifosse, Jia Deng, Michael Diedenhofen, Hainam Do, Sebastian Ehlert, Po-Tung Fang, Shervin Fatehi, Qingguo Feng, Triet Friedhoff, James Gayvert, Qinghui Ge, Gergely Gidofalvi, Matthew Goldey, Joe Gomes, Cristina E. González-Espinoza, Sahil Gulania, Anastasia O. Gunina, Magnus W. D. Hanson-Heine, Phillip H. P. Harbach, Andreas Hauser, Michael F. Herbst, Mario Hernández Vera, Manuel Hodecker, Zachary C. Holden, Shannon Houck, Xunkun Huang, Kerwin Hui, Bang C. Huynh, Maxim Ivanov, Ádám Jász, Hyunjun Ji, Hanjie Jiang, Benjamin Kaduk, Sven Kähler, Kirill Khistyaev, Jaehoon Kim, Gergely Kis, Phil Klunzinger, Zsuzsanna Koczor-Benda, Joong Hoon Koh, Dimitri Kosenkov, Laura Koulias, Tim Kowalczyk, Caroline M. Krauter, Karl Kue, Alexander Kunitsa, Thomas Kus, István Ladjánszki, Arie Landau, Keith V. Lawler, Daniel Lefrancois, Susi Lehtola, Run R. Li, Yi-Pei Li, Jiashu Liang, Marcus Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, Matthias Loipersberger, Arne Luenser, Aaditya Manjanath, Prashant Manohar, Erum Mansoor, Sam F. Manzer, Shan-Ping Mao, Aleksandr V. Marenich, Thomas Markovich, Stephen Mason, Simon A. Maurer, Peter F. McLaughlin, Maximilian F. S. J. Menger, Jan-Michael Mewes, Stefanie A. Mewes, Pierpaolo Morgante, J. Wayne Mullinax, Katherine J. Oosterbaan, Garrette Paran, Alexander C. Paul, Suranjan K. Paul, Fabijan Pavošević, Zheng Pei, Stefan Prager, Emil I. Proynov, Ádám Rák, Eloy Ramos-Cordoba, Bhaskar Rana, Alan E. Rask, Adam Rettig, Ryan M. Richard, Fazle Rob, Elliot Rossomme, Tarek Scheele, Maximilian Scheurer, Matthias Schneider, Nickolai Sergueev, Shaama M. Sharada, Wojciech Skomorowski, David W. Small, Christopher J. Stein, Yu-Chuan Su, Eric J. Sundstrom, Zhen Tao, Jonathan Thirman, Gábor J. Tornai, Takashi Tsuchimochi, Norm M. Tubman, Srimukh Prasad Veccham, Oleg Vydrov, Jan Wenzel, Jon Witte, Atsushi Yamada, Kun Yao, Sina Yeganeh, Shane R. Yost, Alexander Zech, Igor Ying Zhang, Xing Zhang, Yu Zhang, Dmitry Zuev, Alán Aspuru-Guzik, Alexis T. Bell, Nicholas A. Besley, Ksenia B. Bravaya, Bernard R. Brooks, David Casanova, Jeng-Da Chai, Sonia Coriani, Christopher J. Cramer, György Cserey, A. Eugene DePrince, Robert A. DiStasio, Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, William A. Goddard, Sharon Hammes-Schiffer, Teresa Head-Gordon, Warren J. Hehre, Chao-Ping Hsu, Thomas-C. Jagau, Yousung Jung, Andreas Klamt, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Nicholas J. Mayhall, C. William McCurdy, Jeffrey B. Neaton, Christian Ochsenfeld, John A. Parkhill, Roberto Peverati, Vitaly A. Rassolov, Yihan Shao, Lyudmila V. Slipchenko, Tim Stauch, Ryan P. Steele, Joseph E. Subotnik, Alex J. W. Thom, Alexandre Tkatchenko, Donald G. Truhlar, Troy Van Voorhis, Tomasz A. Wesolowski, K. Birgitta Whaley, H. Lee Woodcock, Paul M. Zimmerman, Shirin Faraji, Peter M. W. Gill, Martin Head-Gordon, John M. Herbert, and Anna I. Krylov J. Chem. Phys. 155, 084801 (2021) Read the article → GQCP: The Ghent Quantum Chemistry Package    Laurent Lemmens, Xeno De Vriendt, Daria Tolstykh, Tobias Huysentruyt, Patrick Bultinck, and Guillaume Acke J. Chem. Phys. 155, 084802 (2021) Read the article → Elucidating the effects of oxygen- and nitrogen-containing functional groups in graphene nanomaterials for applied electrochemistry by density functional theory  Sanju Gupta, and Nicholas Dimakis Journal of Applied Physics 130, 084902 (2021) Read the article → Strain rate-dependent tensile response of glassy silicon nanowires studied by accelerated atomistic simulations    Yanming Zhang, Penghui Cao, Binghui Deng, Liping Huang, and Yunfeng Shi Journal of Applied Physics 130, 085105 (2021) Read the article → Exploring oxidation behavior of Nb4AC3 MAX phases (A = Si and Ga): Ab initio calculations    Zifeng Li, Zhihao Huang, Han Chen, Yang Song, Bin Wei, Mufu Yan, and Yudong Fu AIP Advances 11, 085325 (2021) Read the article → Molecular dynamics-guided material model for the simulation of shock-induced pore collapse in β-octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (β-HMX)  Pratik Das, Puhan Zhao, Dilki Perera, Tommy Sewell, and H. S. Udaykumar Journal of Applied Physics 130, 085901 (2021) Read the article → Comment on "Thermodiffusion: The physico-chemical mechanics view" [J. Chem. Phys. 154, 024112 (2021)]  Zi-Kui Liu J. Chem. Phys. 155, 087101 (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.