Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert May 2022 Quantum Chemistry My Settings Acoustic analog of twisted bilayer graphene  Steven R. Craig, Zhenglu Li, Jiawei Ruan, Steven G. Louie, and Chengzhi Shi The Journal of the Acoustical Society of America 151, A130 (2022) Read the article → Active metamaterial for realizing odd micropolarity  Guoliang Huang The Journal of the Acoustical Society of America 151, A155 (2022) Read the article → Study of electronic band structure in a 75-nm-wide n-GaAs/AlGaAs quantum well by surface acoustic waves  Alexey Suslov, Irina Drichko, Ivan Smirnov, Mikhail Nestoklon, Dobromir Kamburov, Kirk Baldwin, Loren Pfeiffer, Ken West, and Leonid Golub The Journal of the Acoustical Society of America 151, A271 (2022) Read the article → Slow oscillating dynamics of a two-level system subject to a fast telegraph noise: Beyond the NIBA approximation  V. V. Mkhitaryan, and M. E. Raikh Low Temperature Physics 48, 363 (2022) Read the article → Ground state of the biaxial spin-1/2 open chain  A. A. Zvyagin Low Temperature Physics 48, 383 (2022) Read the article → Study of electric field effect on ferroelectric and dielectric properties of Rochelle salt (RS) crystal  Muzaffar Iqbal Khan, Trilok Chandra Upadhyay, and Pawan Singh AIP Conference Proceedings 2357, 020001 (2022) Read the article → Strongly interacting trapped one-dimensional quantum gases: Exact solution    A. Minguzzi, and P. Vignolo AVS Quantum Sci. 4, 027102 (2022) Read the article → A first principle study on spin-dependent transport properties of graphite nanostructures  Allah Dekama Jara, Ritesh Verma, Ankush Chauhan, Anirban Saha, Yashwant Singh, and Rajesh Kumar AIP Conference Proceedings 2357, 040002 (2022) Read the article → Optimization of π-bridged spacer for enhanced non-linearities – A structure-property relationship deduced through theoretical investigation  Mandeep Kaur, and Gagandeep Kaur AIP Conference Proceedings 2357, 040023 (2022) Read the article → Advances and key technologies in magnetoresistive sensors with high thermal stabilities and low field detectivities    Byeonghwa Lim, Mohamed Mahfoud, Proloy T. Das, Taehyeong Jeon, Changyeop Jeon, Mijin Kim, Trung-Kien Nguyen, Quang-Hung Tran, Ferial Terki, and CheolGi Kim APL Materials 10, 051108 (2022) Read the article → Enhanced hole injection and transport property of thermally deposited copper thiocyanate (CuSCN) for organic light-emitting diodes      Hui Ung Hwang, Jiyoung Yoon, Youn-Seoung Lee, Jangwon Lee, Jonghee Lee, Kyung-Geun Lim, and Jeong Won Kim APL Materials 10, 051109 (2022) Read the article → Dynamic characteristics of droplet impact on vibrating superhydrophobic substrate  Chensen Lin, Shuo Chen, Ping Wei, Lanlan Xiao, Dongxiao Zhao, and Yang Liu Physics of Fluids 34, 052005 (2022) Read the article → The density–temperature range of exchange–correlation exciton existence by the fermionic path integral Monte Carlo method  V. S. Filinov, P. R. Levashov, and A. S. Larkin Physics of Plasmas 29, 052106 (2022) Read the article → Equilibrium and non-equilibrium molecular dynamics approaches for the linear viscoelasticity of polymer melts    Oluseye Adeyemi, Shiping Zhu, and Li Xi Physics of Fluids 34, 053107 (2022) Read the article → Spin–orbit torque driven nano-oscillators based on synthetic Néel-like skyrmion in magnetic tunnel junction      Byoung Choi, Mukesh Aryal, Minyeong Choi, and Yang-Ki Hong AIP Advances 12, 055013 (2022) Read the article → Chemical bonds and weak interactions of methoxysalicylic acid isomers investigated by terahertz spectroscopy and density functional theory    Yuan Tang, Zhi Li, Huo Zhang, Shan Tu, and Yulai She AIP Advances 12, 055015 (2022) Read the article → Suppress the vibration of tool system in milling process    Binbin Peng, Xianguo Yan, and Juan Du AIP Advances 12, 055018 (2022) Read the article → First principles study on structure and mechanical properties of Cr2AlC    JianRong Zhang, KeWei Tao, LiDong Ma, YangYang Yang, Lei Yang, and WenShan Duan AIP Advances 12, 055019 (2022) Read the article → Electronic band structure and chemical bonding in trigonal Se and Te    V. G. Orlov, and G. S. Sergeev AIP Advances 12, 055110 (2022) Read the article → High-pressure polycrystalline thin-film synthesis and semiconducting property of platinum pernitride    Ken Niwa, Tomoki Iizuka, Masashi Kurosawa, Yuto Nakamura, Hubert Okadome Valencia, Hideo Kishida, Osamu Nakatsuka, Takuya Sasaki, Nico Alexander Gaida, and Masashi Hasegawa AIP Advances 12, 055318 (2022) Read the article → Using gene expression programming to discover macroscopic governing equations hidden in the data of molecular simulations  Haoyun Xing, Jun Zhang, Wenjun Ma, and Dongsheng Wen Physics of Fluids 34, 057109 (2022) Read the article → Irregular water wave interaction with oscillating water column wave energy converter devices placed over undulated seabed  Kshma Trivedi, and Santanu Koley AIP Conference Proceedings 2357, 100007 (2022) Read the article → Numerical heat transfer modelling of a centrifugal solar particle receiver  Serdar Hicdurmaz, Evan F. Johnson, Johannes Grobbel, Lars Amsbeck, Reiner Buck, and Bernhard Hoffschmidt AIP Conference Proceedings 2445, 110003 (2022) Read the article → Inverse molecular design from first principles: Tailoring organic chromophore spectra for optoelectronic applications    James D. Green, Eric G. Fuemmeler, and Timothy J. H. Hele J. Chem. Phys. 156, 180901 (2022) Read the article → Angle selective piezoelectric strain-controlled magnetization switching in artificial spin ice based multiferroic system  Avinash Chaurasiya, Manish Anand, and Rajdeep Singh Rawat Journal of Applied Physics 131, 183901 (2022) Read the article → Fully periodic, computationally efficient constant potential molecular dynamics simulations of ionic liquid supercapacitors    Shern R. Tee, and Debra J. Searles J. Chem. Phys. 156, 184101 (2022) Read the article → Cooperative molecular structure in polaritonic and dark states    Lorenz S. Cederbaum J. Chem. Phys. 156, 184102 (2022) Read the article → GraphVAMPNet, using graph neural networks and variational approach to Markov processes for dynamical modeling of biomolecules  Mahdi Ghorbani, Samarjeet Prasad, Jeffery B. Klauda, and Bernard R. Brooks J. Chem. Phys. 156, 184103 (2022) Read the article → Describing the photo-isomerization of a retinal chromophore model with coupled and quantum trajectories  Francesco Talotta, David Lauvergnat, and Federica Agostini J. Chem. Phys. 156, 184104 (2022) Read the article → Quantum dynamics of the photoinduced charge separation in a symmetric donor–acceptor–donor triad: The role of vibronic couplings, symmetry and temperature  David Picconi J. Chem. Phys. 156, 184105 (2022) Read the article → Natural range separation of the Coulomb hole  Mireia Via-Nadal, Mauricio Rodríguez-Mayorga, Eloy Ramos-Cordoba, and Eduard Matito J. Chem. Phys. 156, 184106 (2022) Read the article → Piecewise interaction picture density matrix quantum Monte Carlo    William Z. Van Benschoten, and James J. Shepherd J. Chem. Phys. 156, 184107 (2022) Read the article → Organic photoredox catalysts for CO2 reduction: Driving discovery with genetic algorithms  Kareesa J. Kron, Andres Rodriguez-Katakura, Pranesh Regu, Maria N. Reed, Rachelle Elhessen, and Shaama Mallikarjun Sharada J. Chem. Phys. 156, 184109 (2022) Read the article → The factorization ansatz for non-local approximations to the exchange–correlation hole  Etienne Cuierrier, Pierre-Olivier Roy, and Matthias Ernzerhof J. Chem. Phys. 156, 184110 (2022) Read the article → Slip and stress from low shear rate nonequilibrium molecular dynamics: The transient-time correlation function technique  Luca Maffioli, Edward R. Smith, James P. Ewen, Peter J. Daivis, Daniele Dini, and B. D. Todd J. Chem. Phys. 156, 184111 (2022) Read the article → Molecular orbital projectors in non-empirical jmDFT recover exact conditions in transition-metal chemistry    Akash Bajaj, Chenru Duan, Aditya Nandy, Michael G. Taylor, and Heather J. Kulik J. Chem. Phys. 156, 184112 (2022) Read the article → Understanding the chemical bonding of ground and excited states of HfO and HfB with correlated wavefunction theory and density functional approximations    Isuru R. Ariyarathna, Chenru Duan, and Heather J. Kulik J. Chem. Phys. 156, 184113 (2022) Read the article → A neural network-assisted open boundary molecular dynamics simulation method  J. E. Floyd, and J. R. Lukes J. Chem. Phys. 156, 184114 (2022) Read the article → Sample size dependence of tagged molecule dynamics in steady-state networks with bimolecular reactions: Cycle times of a light-driven pump  Daniele Asnicar, Emanuele Penocchio, and Diego Frezzato J. Chem. Phys. 156, 184116 (2022) Read the article → Quantum computing of Hückel molecular orbitals of π-electron systems  Ryuhei Yoshida, Erik Lötstedt, and Kaoru Yamanouchi J. Chem. Phys. 156, 184117 (2022) Read the article → Systematic bottom-up molecular coarse-graining via force and torque matching using anisotropic particles  Huong T. L. Nguyen, and David M. Huang J. Chem. Phys. 156, 184118 (2022) Read the article → A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions  Selin Bac, Stephen Jon Quiton, Kareesa J. Kron, Jeongmin Chae, Urbashi Mitra, and Shaama Mallikarjun Sharada J. Chem. Phys. 156, 184119 (2022) Read the article → Collision excitation of c-C3H−(X1A1) by He  Muneerah Mogren Al Mogren, Driss Ben Abdallah, Sarah Dhaif Allah Al Harbi, and Maria Luisa Senent J. Chem. Phys. 156, 184302 (2022) Read the article → Assessment of XC functionals for the study of organic molecules with superhalogen substitution. A systematic comparison between DFT and CCSD(T)  Jin-Feng Li, Jia-Hui Wang, and Bing Yin J. Chem. Phys. 156, 184303 (2022) Read the article → Efficient force field and energy emulation through partition of permutationally equivalent atoms  Hao Li, Musen Zhou, Jessalyn Sebastian, Jianzhong Wu, and Mengyang Gu J. Chem. Phys. 156, 184304 (2022) Read the article → Rovibrational investigation of a new high-lying state of Cu2 by using two-color resonant four-wave-mixing spectroscopy    Jiaye Jin, Qiang Zhang, Peter Bornhauser, Gregor Knopp, Roberto Marquardt, and Peter P. Radi J. Chem. Phys. 156, 184305 (2022) Read the article → Unconventional SN2 retention pathways induced by complex formation: High-level dynamics investigation of the NH2− + CH3I polyatomic reaction  Domonkos A. Tasi, and Gábor Czakó J. Chem. Phys. 156, 184306 (2022) Read the article → Barely fluorescent molecules. I. Twin-discharge jet laser-induced fluorescence spectroscopy of HSnCl and DSnCl  Gretchen Rothschopf, Tony C. Smith, and Dennis J. Clouthier J. Chem. Phys. 156, 184307 (2022) Read the article → Barely fluorescent molecules. II. Twin-discharge jet laser-induced fluorescence spectroscopy of HSnBr and DSnBr  Gretchen Rothschopf, Joseph M. Cardon, Tony C. Smith, and Dennis J. Clouthier J. Chem. Phys. 156, 184308 (2022) Read the article → Temperature induced change of TMAO effects on hydrophobic hydration  Angelina Folberth, and Nico F. A. van der Vegt J. Chem. Phys. 156, 184501 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2022 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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