Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert December 2024 Quantum Chemistry MY SETTINGS > Polyvinylidene fluoride transducer shape optimization for the characterization of anisotropic materials  Diego A. Cowes,Juan I. Mieza,Martín P. Gómez J. Acoust. Soc. Am. 156, 3943–3953 (2024) Read the article → An acoustic metamaterial with space-time modulated density  Xiaohui Zhu,Chen Shen J. Acoust. Soc. Am. 156, 3984–3991 (2024) Read the article → Conduction band nonparabolicity, chemical potential, and carrier concentration of intrinsic InSb as a function of temperature  Stefan Zollner,Carlos A. Armenta,Sonam Yadav,José Menéndez J. Vac. Sci. Technol. A 43, 012801 (2025) Read the article → Decoding chaperone complexes: Insights from NMR spectroscopy  Shreya Ghosh,G. Marius Clore Biophysics Rev. 5, 041308 (2024) Read the article → Photoemission spectroscopy of battery materials  Chenfeng Ding,Penghui Ji,Tongtong Li,Ting Guo,Zhong Xu,Taehoon Kim,Hui Zhang,Jiayu Wan,Luis K. Ono,Yabing Qi Appl. Phys. Rev. 11, 041331 (2024) Read the article → Scalable learning of potentials to predict time-dependent Hartree–Fock dynamics    Harish S. Bhat,Prachi Gupta,Christine M. Isborn APL Mach. Learn. 2, 046112 (2024) Read the article → Circumventing traps in analog quantum machine learning algorithms through co-design    Rodrigo Araiza Bravo,Jorge Garcia Ponce,Hong-Ye Hu,Susanne F. Yelin APL Quantum 1, 046121 (2024) Read the article → Electron beam-splitting effect with crossed zigzag graphene nanoribbons in high-spin metallic states    Sofia Sanz,Géza Giedke,Daniel Sánchez-Portal,Thomas Frederiksen APL Quantum 1, 046122 (2024) Read the article → Graphene-based capacitive monolithic microphone with optimized air gap thickness and damping    Yun Jiang (江韵),江韵,Graham S. Wood,Michael J. Newton,Peter Lomax,Rebecca Cheung J. Vac. Sci. Technol. B 42, 063002 (2024) Read the article → Evolution of artificial intelligence in biotechnology: From discovery to ethical and beyond  Sakshi V. Izankar,Praveen Kumar,Gopal Waghmare AIP Conf. Proc. 3188, 080037 (2024) Read the article → Flux-mediated effective Su–Schrieffer–Heeger model in an impurity decorated diamond chain    D. Viedma,A. M. Marques,R. G. Dias,V. Ahufinger APL Photonics 9, 120801 (2024) Read the article → Resistivity scaling of porous MoP narrow lines    Han Wang,Gangtae Jin,Quynh P. Sam,Stephen D. Funni,Roberto R. Panepucci,Astrid D. Kengne,Saif Siddique,Nghiep Khoan Duong,Yeryun Cheon,Mehrdad T. Kiani,Judy J. Cha APL Mater. 12, 121113 (2024) Read the article → Noncollinear polar magnet Fe2(SeO3)3(H2O)3 with inequivalent Fe3+ sites    Ebube E. Oyeka,Xudong Huai,Madalynn Marshall,Michał J. Winiarski,Artur Błachowski,Huibo Cao,Thao T. Tran APL Mater. 12, 121115 (2024) Read the article → Molecular dynamics study of nanodroplet impact on superhydrophobic surfaces with varying inclination angles  Mingjun Liao (廖明俊),廖明俊,Xinquan Ren (任薪全),任薪全,Baihan Wang (王柏涵),王柏涵,Wenpeng Hong (洪文鹏),洪文鹏,Fangfang Xie (解芳芳),解芳芳 Physics of Fluids 36, 122016 (2024) Read the article → Uncertainty quantification in the motion of a water-exit vehicle and analysis of the robustness enhancement characteristics of pressure-equalizing exhaust  Guihui Ma (马贵辉),马贵辉,Chenxin Lu (陆晨昕),陆晨昕,Ming Fang (方明),方明,Bin Zhao (赵斌),赵斌,Shiqi Fan (范士琪),范士琪,Qiang Zhou (周强),周强,Jiaxing Lu (卢佳兴),卢佳兴,Xiongliang Yao (姚熊亮),姚熊亮 Physics of Fluids 36, 123349 (2024) Read the article → High-resolution emission spectroscopy of W I lines: Comparing near-threshold sputtering of mono- and polycrystalline tungsten by Ar ions    M. Sackers,O. Marchuk,S. Ertmer,S. Brezinsek,F. Granberg,A. Kreter Phys. Plasmas 31, 123505 (2024) Read the article → Success and failure in mayonnaise preparation in the kitchen    Mahdiyeh Ghaffari,Arjen Bot,Rogier Brussee,Gerjen H. Tinnevelt,Jeroen J. Jansen Physics of Fluids 36, 124123 (2024) Read the article → Data-driven classification of flow modes in unsteady galloping and its applications in flow mechanisms  Liyang Zhao (赵理阳),赵理阳,Chuanjin Yu (余传锦),余传锦,Xinyu Chen (陈欣雨),陈欣雨,Qian Chen (陈潜),陈潜,Yongle Li (李永乐),李永乐 Physics of Fluids 36, 124125 (2024) Read the article → Structural changes in honeycomb layers of Mn3NiTa2O9 under pressures up to 14 GPa using in situ synchrotron x-ray diffraction    H. Singh,M. S. Seehra,K. A. Irshad,B. Joseph,W. Prellier,S. Thota AIP Advances 14, 125116 (2024) Read the article → Novel relativistic potential unveils high-temperature superconductors' elusive phase diagram    Zeinab Shirazi,Farshid Raissi AIP Advances 14, 125213 (2024) Read the article → The decomposition pathways of C4F7N/CO2/O2 mixtures in the PTFE vapors    Sijie Liu,Xiaolong Li,Zhenxin Geng,Ying Lin AIP Advances 14, 125315 (2024) Read the article → The effect of ion solvation on ion-induced nucleation—A generalized Thomson model    Roni Kroll,Yoav Tsori Physics of Fluids 36, 127139 (2024) Read the article → Water nanodroplets freezing and ice crystal formation on subcooled surfaces  Jing-Jing Yang (杨婧婧),杨婧婧,Bing-Bing Wang (王兵兵),王兵兵,Xin Wang (王鑫),王鑫,Zhi-Ming Xu (徐志明),徐志明,Ben-Xi Zhang (张本熙),张本熙 Physics of Fluids 36, 127144 (2024) Read the article → Dielectric properties of nanoconfined water  Sayantan Mondal,Biman Bagchi J. Chem. Phys. 161, 220901 (2024) Read the article → Elastic moduli and thermal conductivity of quantum materials at finite temperature    Dylan A. Folkner,Zekun Chen,Giuseppe Barbalinardo,Florian Knoop,Davide Donadio J. Appl. Phys. 136, 221101 (2024) Read the article → Origin of the contrasting magnetic stability of antiferromagnetic CuMnAs and CuMnSb    Gaofeng Teng,Zehua Chen,Su-Huai Wei J. Appl. Phys. 136, 223902 (2024) Read the article → Influence of intrinsic defects in CdTe and CdZnTe on the microstructure, magnetic, and optical properties of the system    Wenjing Wei,Weiliang Jin,Jieqiong Luo,Liangliang Lv,Gongping Li J. Appl. Phys. 136, 223904 (2024) Read the article → R3c to P4bm phase transition assisted small to large polaron crossover in sodium bismuth titanate-based ferroelectrics    Koyal Suman Samantaray,Dilip Sasmal,Maneesha P.,Somaditya Sen J. Appl. Phys. 136, 224101 (2024) Read the article → First-principles study of nonlinear magnetoelectric effects in improper LuFeO3 multiferroics    Da Ke,Yubo Zhang J. Appl. Phys. 136, 224102 (2024) Read the article → Consistent theoretical description of nuclear spin long-lived states decay under conditions of reversible ligand–protein binding  M. P. Geniman,A. V. Yurkovskaya,N. N. Lukzen J. Chem. Phys. 161, 224103 (2024) Read the article → Inference of non-exponential kinetics through stochastic resetting    Ofir Blumer,Shlomi Reuveni,Barak Hirshberg J. Chem. Phys. 161, 224104 (2024) Read the article → Integrating path sampling with enhanced sampling for rare-event kinetics  Dhiman Ray J. Chem. Phys. 161, 224106 (2024) Read the article → Excited states from GW/BSE and Hartree–Fock theory: Effects of polarizability and transition type on accuracy of excited state energies    David T. Waide,Charles H. Patterson J. Chem. Phys. 161, 224108 (2024) Read the article → From high-dimensional committors to reactive insights  Nils E. Strand,Schuyler B. Nicholson,Hadrien Vroylandt,Todd R. Gingrich J. Chem. Phys. 161, 224109 (2024) Read the article → Density functional theory for fractional charge: Locality, size consistency, and exchange-correlation  Jing Kong J. Chem. Phys. 161, 224111 (2024) Read the article → Variance-based wave function optimization within the unrestricted doubly occupied configuration interaction framework: A half-projection treatment  Javier Garcia,Diego R. Alcoba,Alicia Torre,Luis Lain,Ofelia B. Oña,Gustavo E. Massaccesi J. Chem. Phys. 161, 224112 (2024) Read the article → Spatial resolution of a velocity-selected ion imaging microscope for surface reaction kinetics mapping  Eric J. Smoll, Jr.,Brian D. Patterson,David W. Chandler,Christopher J. Kliewer J. Chem. Phys. 161, 224203 (2024) Read the article → Revisiting Thomson's model with multiply charged superfluid helium nanodroplets  Ernesto García-Alfonso,Francesco Ancilotto,Manuel Barranco,Fausto Cargnoni,Nadine Halberstadt,Martí Pi J. Chem. Phys. 161, 224303 (2024) Read the article → Coupled methyl internal rotations with intermediate and low torsional barriers in 2,5-dimethylanisole investigated by microwave spectroscopy  Haoyue Sun,Lynn Ferres,Isabelle Kleiner,Ha Vinh Lam Nguyen J. Chem. Phys. 161, 224304 (2024) Read the article → Elucidating and contrasting the mechanisms for Mg and Ca sulfate ion-pair formation with multi-level embedded quantum mechanics/molecular dynamics simulations  Jan-Niklas Boyn,Emily A. Carter J. Chem. Phys. 161, 224501 (2024) Read the article → On the compatibility of the Madrid-2019 force field for electrolytes with the TIP4P/Ice water model  Samuel Blazquez,Lucia F. Sedano,Carlos Vega J. Chem. Phys. 161, 224502 (2024) Read the article → Initial stages of rejuvenation of vapor-deposited glasses during isothermal annealing: Contrast between experiment and simulation  M. E. Tracy,B. J. Kasting,C. Herrero,L. Berthier,R. Richert,A. Guiseppi-Elie,M. D. Ediger J. Chem. Phys. 161, 224504 (2024) Read the article → Computational investigation of the dynamics of the constituents in a glucose-based biodegradable deep eutectic solvent    Soham Sarkar,Florian Müller-Plathe J. Chem. Phys. 161, 224505 (2024) Read the article → Interfacial vs confinement effects in the anisotropic frequency-dependent dielectric, THz and IR response of nanoconfined water    Maximilian R. Becker,Roland R. Netz J. Chem. Phys. 161, 224704 (2024) Read the article → On the increase of the melting temperature of water confined in one-dimensional nano-cavities    Flaviano Della Pia,Andrea Zen,Venkat Kapil,Fabian L. Thiemann,Dario Alfè,Angelos Michaelides J. Chem. Phys. 161, 224706 (2024) Read the article → CO adsorption on CeO2(111): A CCSD(T) benchmark study using an embedded-cluster model    Juana Vázquez Quesada,Sarah Bernart,Felix Studt,Yuemin Wang,Karin Fink J. Chem. Phys. 161, 224707 (2024) Read the article → Mechanical and thermodynamic routes to the liquid–liquid interfacial tension and mixing free energy by molecular dynamics    Rei Ogawa,Hiroki Kusudo,Takeshi Omori,Edward R. Smith,Laurent Joly,Samy Merabia,Yasutaka Yamaguchi J. Chem. Phys. 161, 224708 (2024) Read the article → First-principles study of electron dynamics of MoS2 under femtosecond laser irradiation from deep ultraviolet to near-infrared wavelengths  Huimin Qi,Jinshi Wang,Zongwei Xu,Fengzhou Fang J. Chem. Phys. 161, 224709 (2024) Read the article → Insights into multi-scale structural evolution and dielectric response of poly(methyl acrylate) under pre-strain: A simulation study  Han Qin,Tao Liu,Zhaoyuan Liu,Meng Guo,Ying Guo,Ming Tian J. Chem. Phys. 161, 224901 (2024) Read the article → How to define temperature in active systems?    Lukas Hecht,Lorenzo Caprini,Hartmut Löwen,Benno Liebchen J. Chem. Phys. 161, 224904 (2024) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 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 AIP Publishing. 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@aip.org. To reserve ad space or request further information on e-mail sponsorships, please email aipadvertising@aip.org or visit pubs.aip.org/advertising.