Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert April 2023 Quantum Chemistry MY SETTINGS > The energy spectrum and low-temperature magnetic properties of the decorated two-leg mixed spin ladder  V. O. Cheranovskii, E. V. Ezerskaya, and A. O. Kabatova Low Temperature Physics 49, 438 (2023) Read the article → DyFraNet: Forecasting and backcasting dynamic fracture mechanics in space and time using a 2D-to-3D deep neural network        Yu-Chuan Hsu, and Markus J. Buehler APL Machine Learning 1, 026105 (2023) Read the article → Design of InGaN-ZnSnGa2N4 quantum wells for high-efficiency amber light emitting diodes  Kaitian Zhang, Chenxi Hu, Vijay Gopal Thirupakuzi Vangipuram, Kathleen Kash, and Hongping Zhao Journal of Vacuum Science & Technology A 41, 033206 (2023) Read the article → Diffusion of Sn donors in β-Ga2O3    Ymir K. Frodason, Patryk P. Krzyzaniak, Lasse Vines, Joel B. Varley, Chris G. Van de Walle, and Klaus Magnus H. Johansen APL Materials 11, 041121 (2023) Read the article → Ring-bouncing induced by the head-on impact of two nanodroplets on superhydrophobic surfaces  Qiang Ma, Yi-Feng Wang, Yi-Bo Wang, Shao-Fei Zheng, Yan-Ru Yang, Duu-Jong Lee, and Xiao-Dong Wang Physics of Fluids 35, 042013 (2023) Read the article → Ion-driven destabilization of a toroidal electron plasma—A 3D3V PIC simulation  S. Khamaru, R. Ganesh, and M. Sengupta Physics of Plasmas 30, 042107 (2023) Read the article → Influence of surface nanostructures on the catalytic recombination of hyperthermal non-equilibrium flow  Lichao He, Zhifan Ye, Yingfei Cao, Ju Tang, Jin Zhao, and Dongsheng Wen Physics of Fluids 35, 042108 (2023) Read the article → Ion dynamics in strongly coupled ultracold neutral plasmas at the early stage  Feng Fang, Wenchang Zhou, Changjie Luo, Yufan Li, Rui Cheng, Xinwen Ma, and Jie Yang Physics of Plasmas 30, 042108 (2023) Read the article → Reactive molecular dynamics simulations on interaction mechanisms of cold atmospheric plasmas and peptides    Jin-Sen Guo, Shu-Qi Tian, and Yuan-Tao Zhang Physics of Plasmas 30, 043512 (2023) Read the article → Pulsating pressurization of two-phase fluid in a pipe filled with water and a little gas  Heng Li, and Bingxiang Huang Physics of Fluids 35, 046111 (2023) Read the article → Experimental study of extreme waves based on nonlinear Schrödinger equation under background of a random sea  Junpeng Liu, Xingya Feng, and Junnan Cui Physics of Fluids 35, 047118 (2023) Read the article → On the potentially transformative role of auxiliary-field quantum Monte Carlo in quantum chemistry: A highly accurate method for transition metals and beyond    James Shee, John L. Weber, David R. Reichman, Richard A. Friesner, and Shiwei Zhang J. Chem. Phys. 158, 140901 (2023) Read the article → Electrochemical hydrogen evolution on Pt-based catalysts from a theoretical perspective      Ke-Xiang Zhang, and Zhi-Pan Liu J. Chem. Phys. 158, 141002 (2023) Read the article → A Zn-based catalyst with high oxygen reduction activity and anti-poisoning property for stable seawater batteries  Yingxin Liu, Xin Jiang, Li Wang, Rongwei Meng, Quanjun Tang, Yong Guo, Zishan Han, Guowei Ling, Chen Zhang, and Quan-Hong Yang J. Chem. Phys. 158, 141101 (2023) Read the article → Quantum version of the integral equation theory-based dielectric scheme for strongly coupled electron liquids    Panagiotis Tolias, Federico Lucco Castello, and Tobias Dornheim J. Chem. Phys. 158, 141102 (2023) Read the article → Pulse-by-pulse evolution of surface morphology driven by femtosecond laser pulses  Shuntaro Tani, and Yohei Kobayashi Journal of Applied Physics 133, 143104 (2023) Read the article → Retro and specular Andreev reflections and valley-spin switching effect in graphene superconducting heterojunction  Wan-Ying Li, Qing-Ping Wu, Zheng-Fang Liu, Fei-Fei Liu, and Xian-Bo Xiao Journal of Applied Physics 133, 143903 (2023) Read the article → Simple and efficient algorithms based on Volterra equations to compute memory kernels and projected cross-correlation functions from molecular dynamics  Amaël Obliger J. Chem. Phys. 158, 144101 (2023) Read the article → Natural virtual orbitals for the GW method in the random-phase approximation and beyond    Laurenz Monzel, Christof Holzer, and Wim Klopper J. Chem. Phys. 158, 144102 (2023) Read the article → Embedding vertex corrections in GW self-energy: Theory, implementation, and outlook  Guorong Weng, Rushil Mallarapu, and Vojtěch Vlček J. Chem. Phys. 158, 144105 (2023) Read the article → Topological aspects of system-bath Hamiltonians and a vector model for multisite systems coupled to local, correlated, or common baths  Nancy Makri J. Chem. Phys. 158, 144107 (2023) Read the article → Fast conformational clustering of extensive molecular dynamics simulation data    Simon Hunkler, Kay Diederichs, Oleksandra Kukharenko, and Christine Peter J. Chem. Phys. 158, 144109 (2023) Read the article → Massively parallel GPU enabled third-order cluster perturbation excitation energies for cost-effective large scale excitation energy calculations  Andreas Erbs Hillers-Bendtsen, Dmytro Bykov, Ashleigh Barnes, Dmitry Liakh, Hector H. Corzo, Jeppe Olsen, Poul Jørgensen, and Kurt V. Mikkelsen J. Chem. Phys. 158, 144111 (2023) Read the article → Enhancing the accuracy of density functional tight binding models through ChIMES many-body interaction potentials  Nir Goldman, Laurence E. Fried, Rebecca K. Lindsey, C. Huy Pham, and R. Dettori J. Chem. Phys. 158, 144112 (2023) Read the article → Testing Koopmans spectral functionals on the analytically solvable Hooke's atom    Yannick Schubert, Nicola Marzari, and Edward Linscott J. Chem. Phys. 158, 144113 (2023) Read the article → KIF—Key Interactions Finder: A program to identify the key molecular interactions that regulate protein conformational changes    Rory M. Crean, Joanna S. G. Slusky, Peter M. Kasson, and Shina Caroline Lynn Kamerlin J. Chem. Phys. 158, 144114 (2023) Read the article → Topological Data analysis of Ion Migration Mechanism  Ryuhei Sato, Kazuto Akagi, Shigeyuki Takagi, Kartik Sau, Kazuaki Kisu, Hao Li, and Shin-ichi Orimo J. Chem. Phys. 158, 144116 (2023) Read the article → High-pressure and temperature neural network reactive force field for energetic materials  Brenden W. Hamilton, Pilsun Yoo, Michael N. Sakano, Md Mahbubul Islam, and Alejandro Strachan J. Chem. Phys. 158, 144117 (2023) Read the article → Positioning of grid points for spanning potential energy surfaces—How much effort is really needed?  Moritz Schneider, Daniel Born, Johannes Kästner, and Guntram Rauhut J. Chem. Phys. 158, 144118 (2023) Read the article → Assessment of random phase approximation and second-order Møller–Plesset perturbation theory for many-body interactions in solid ethane, ethylene, and acetylene    Khanh Ngoc Pham, Marcin Modrzejewski, and Jiří Klimeš J. Chem. Phys. 158, 144119 (2023) Read the article → NAl4X4+ (X = S, Se, Te): Clusters with a planar tetracoordinate nitrogen and significantly improved stability  Rui Sun, Caixia Yuan, Hua-Jin Zhai, and Yan-Bo Wu J. Chem. Phys. 158, 144301 (2023) Read the article → Molecular-level understanding of the rovibrational spectra of N2O in gaseous, supercritical, and liquid SF6 and Xe    Kai Töpfer, Debasish Koner, Shyamsunder Erramilli, Lawrence D. Ziegler, and Markus Meuwly J. Chem. Phys. 158, 144302 (2023) Read the article → Excited-state dynamics of o-nitrophenol studied with UV pump–VUV probe time-resolved photoelectron and photoion spectroscopy  Samuel McClung, Dakshitha Abeygunewardane, Spiridoula Matsika, and Thomas Weinacht J. Chem. Phys. 158, 144303 (2023) Read the article → Near-thermo-neutral electron recombination of titanium oxide ions    Naman Jain, Ábel Kálosi, Felix Nuesslein, Daniel Paul, Patrick Wilhelm, Shaun G. Ard, Manfred Grieser, Robert von Hahn, Michael C. Heaven, Evangelos Miliordos, Dominique Maffucci, Nicholas S. Shuman, Albert A. Viggiano, Andreas Wolf, and Oldřich Novotný J. Chem. Phys. 158, 144305 (2023) Read the article → Nanoscopic jets and filaments of superfluid 4He at zero temperature: A DFT study  Francesco Ancilotto, Manuel Barranco, and Martí Pi J. Chem. Phys. 158, 144306 (2023) Read the article → Binuclear spin-crossover [Fe(bt)(NCS)2]2(bpm) complex: A study using first principles calculations  Koussai Lazaar, Fatma Aouaini, and Saber Gueddida J. Chem. Phys. 158, 144307 (2023) Read the article → Kinetic reconstruction of free energies as a function of multiple order parameters    Yagyik Goswami, and Srikanth Sastry J. Chem. Phys. 158, 144502 (2023) Read the article → The origin of the density scaling exponent for polyatomic molecules and the estimation of its value from the liquid structure  F. Kaśkosz, K. Koperwas, A. Grzybowski, and M. Paluch J. Chem. Phys. 158, 144503 (2023) Read the article → Approximating constant potential DFT with canonical DFT and electrostatic corrections  Fabiola Domínguez-Flores, and Marko M. Melander J. Chem. Phys. 158, 144701 (2023) Read the article → Structural, mechanical, and electronic properties of Ni–Co-based layered transition metal oxide LiNixCo1−xO2 for Li-ion batteries from first principles  Wenjing Qin, Sanqiu Liu, Shuying Zhong, and Bo Xu J. Chem. Phys. 158, 144704 (2023) Read the article → SchNetPack 2.0: A neural network toolbox for atomistic machine learning  Kristof T. Schütt, Stefaan S. P. Hessmann, Niklas W. A. Gebauer, Jonas Lederer, and Michael Gastegger J. Chem. Phys. 158, 144801 (2023) Read the article → Effects of electrostatic coupling and surface polarization on polyelectrolyte brush structure  Igor M. Telles, Muhammad Arfan, and Alexandre P. dos Santos J. Chem. Phys. 158, 144902 (2023) Read the article → Li-ion transport at the LiFePO4/γ-Li3PO4 interface and its enhancement through surface nitrogen doping    Guigui Xu, Hongbin Lin, Kehua Zhong, Jian-Min Zhang, and Zhigao Huang Journal of Applied Physics 133, 145001 (2023) Read the article → Heterogeneity of grain boundary properties in Cu2ZnSnS4: A first-principles study    Ning-Jing Hao, Rui-Xue Ding, Chuan-Jia Tong, and Keith P. McKenna Journal of Applied Physics 133, 145002 (2023) Read the article → Spin-strain coupling in nanodiamonds as a unique cluster identifier    Asad Awadallah, Inbar Zohar, and Amit Finkler Journal of Applied Physics 133, 145103 (2023) Read the article → Combining electrically detected magnetic resonance techniques to study atomic-scale defects generated by hot-carrier stressing in HfO2/SiO2/Si transistors    S. J. Moxim, J. P. Ashton, M. A. Anders, and J. T. Ryan Journal of Applied Physics 133, 145702 (2023) Read the article → Near infrared photoluminescence of Si1–xGex quantum dots fabricated by double hot Ge+/Si+ implantation into SiO2 layer  Tomohisa Mizuno, Koki Murakawa, and Toshiyuki Sameshima Journal of Applied Physics 133, 145703 (2023) Read the article → Fracture forecasting with deep neural networks  DyFraNet is a physics-inspired simulation for investigating how fractures begin and evolve in materials under stress. Maura Shapiro Scilight 2023, 151102 (2023) Read the article → Bismuth trichloride as a molecular precursor for silicon doping    Eric A. S. Lundgren, Rebecca Conybeare, Taylor J. Z. Stock, Neil J. Curson, Oliver Warschkow, and Steven R. Schofield Appl. Phys. Lett. 122, 151601 (2023) Read the article → Strain effects on the electronic and magnetic properties of Cr2TaC2 and Cr2TaC2O2 monolayers  Fuat Bilican, Sevgi Ozdemir Kart, Erol Vatansever, Fatih Ersan, and Zeynep Demir Vatansever Appl. Phys. Lett. 122, 151901 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 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.