Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert August 2024 Quantum Chemistry MY SETTINGS > Synthesis and characterization of electrospun PVDF/PMMA and PVDF/PS nanofibrous membrane  Yogita Mahant,Aniket Ahake,Dhanshri Tajne,Vaishnavi Bhange AIP Conf. Proc. 3139, 020001 (2024) Read the article → Considerations for ultrafast photomagnetism in manganese(III)-based single-molecule magnets    K. Barlow,J. O. Johansson Chem. Phys. Rev. 5, 031305 (2024) Read the article → Energy landscapes—Past, present, and future: A perspective    J. C. Schön J. Chem. Phys. 161, 050901 (2024) Read the article → Etch-stop mechanisms in plasma-enhanced atomic layer etching of silicon nitride: A molecular dynamics study  Jomar U. Tercero,Michiro Isobe,Kazuhiro Karahashi,Magdaleno R. Vasquez, Jr.,Satoshi Hamaguchi J. Vac. Sci. Technol. A 42, 052603 (2024) Read the article → Assessing the domain-based local pair natural orbital (DLPNO) approximation for non-covalent interactions in sizable supramolecular complexes  Montgomery Gray,John M. Herbert J. Chem. Phys. 161, 054114 (2024) Read the article → Exciton energy transfer inside cavity—A benchmark study of polaritonic dynamics using the surface hopping method  Priyam Kumar De,Amber Jain J. Chem. Phys. 161, 054117 (2024) Read the article → KeldyshQFT: A C++ codebase for real-frequency multiloop functional renormalization group and parquet computations of the single-impurity Anderson model    Nepomuk Ritz,Anxiang Ge,Elias Walter,Santiago Aguirre,Jan von Delft,Fabian B. Kugler J. Chem. Phys. 161, 054118 (2024) Read the article → Near-field induced local excitation dynamics of Na10 and Na10–N2 from real-time TDDFT  Daisuke Nishizawa,Risa Amano,Tetsuya Taketsugu,Takeshi Iwasa J. Chem. Phys. 161, 054309 (2024) Read the article → Physical origin of the anisotropic exchange tensor close to the first-order spin–orbit coupling regime and impact of the electric field on its magnitude  Flaurent Heully-Alary,Barthélémy Pradines,Nicolas Suaud,Nathalie Guihéry J. Chem. Phys. 161, 054310 (2024) Read the article → A comprehensive study on three typical photoacid generators using photoelectron spectroscopy and ab initio calculations  Yanrong Jiang,Wenjin Cao,Zhubin Hu,Zhongyao Yue,Chunyuan Bai,Ruxin Li,Zhi Liu,Xue-Bin Wang,Peng Peng J. Chem. Phys. 161, 054311 (2024) Read the article → Can the AMOEBA forcefield be used for high pressure simulations? The extreme case of methane and water    Matthew Kerr,Graeme J. Ackland,Davide Marenduzzo,Giovanni B. Brandani,Ciprian G. Pruteanu J. Chem. Phys. 161, 054506 (2024) Read the article → Location preference of boron and nitrogen dopants at graphene/copper interface    Boan Zhong,Jiamiao Ni,Qi Zhang,Jian Song,Yue Liu,Mingyu Gong,Tongxiang Fan J. Appl. Phys. 136, 055107 (2024) Read the article → Guest editorial: Special Topic on software for atomistic machine learning  Matthias Rupp,Emine Küçükbenli,Gábor Csányi J. Chem. Phys. 161, 060401 (2024) Read the article → Mechanism of quantum chaos in molecular nonadiabatic electron dynamics  Kazuo Takatsuka,Yasuki Arasaki J. Chem. Phys. 161, 061101 (2024) Read the article → Investigating energy level alignments at organic–organic interfaces in practical devices  You-Mei Wang,Deng-Ke Wang,Meng-Ran Peng,Jian-Qing Wang,Chang-Sheng Shi,Jun-Qiao Ding,Mei Leng,Yong-Biao Zhao,Zheng-Hong Lu Appl. Phys. Lett. 125, 061603 (2024) Read the article → Synergistic passivation and energy level alignment by graphene quantum dots for high performance inverted CsPbI3 perovskite solar cells  Cong Xiao,Zhongyu Liu,Jiayin Liu,Haoming Xing,Jianwei Wang,Jing Zhang,Like Huang,Ziyang Hu,Yuejin Zhu,Da Chen,Xiaohui Liu Appl. Phys. Lett. 125, 062104 (2024) Read the article → dxtb—An efficient and fully differentiable framework for extended tight-binding  Marvin Friede,Christian Hölzer,Sebastian Ehlert,Stefan Grimme J. Chem. Phys. 161, 062501 (2024) Read the article → The delicate coupling between magnetism and magneto-transport in Fermi-energy-adjusted MnBi2Te4 crystals  Lin Cao,Yang-Yang Lv,Ye-Cheng Luo,Yan-Yan Zhang,S. H. Yao,Jian Zhou,Y. B. Chen,Yan-Feng Chen Appl. Phys. Lett. 125, 063101 (2024) Read the article → A new two-dimensional intrinsic ferrovalley material: Janus CeIBr monolayer    Shujing Li,JiaPeng Lv J. Appl. Phys. 136, 063901 (2024) Read the article → PyCTRAMER: A Python package for charge transfer rate constant of condensed-phase systems from Marcus theory to Fermi's golden rule  Zengkui Liu,Dominikus Brian,Xiang Sun J. Chem. Phys. 161, 064101 (2024) Read the article → Full wave function cloning for improving convergence of the multiconfigurational Ehrenfest method: Tests in the zero-temperature spin-boson model regime    Ryan Brook,Christopher Symonds,Dmitrii V. Shalashilin J. Chem. Phys. 161, 064102 (2024) Read the article → Decoherence ensures convergence of non-adiabatic molecular dynamics with number of states  Dongyu Liu,Bipeng Wang,Andrey S. Vasenko,Oleg V. Prezhdo J. Chem. Phys. 161, 064104 (2024) Read the article → A molecular ground electronic state with an occupied 5g spinor—The superheavy (E125)F molecule  Kirk A. Peterson,Gulzari L. Malli J. Chem. Phys. 161, 064301 (2024) Read the article → Effect of grain boundary segregation of rare earth element on deformation behavior of Mg alloys    S. Li,H. Y. Song J. Appl. Phys. 136, 064301 (2024) Read the article → Rotational dynamics of CNCN by p-H2 and o-H2 collision at interstellar temperatures  Apoorv Kushwaha,Pooja Chahal,T. J. Dhilip Kumar J. Chem. Phys. 161, 064302 (2024) Read the article → Tailoring band structures and photocatalytic overall water splitting in a two-dimensional GaN/black phosphorus heterojunction: First-principles calculations    Xiaodong Hao,Qiheng Ma,Xishuo Zhang,Jiahui Wang,Deqiang Yin,Shufang Ma,Bingshe Xu J. Appl. Phys. 136, 064303 (2024) Read the article → Strength of 2D glasses explored by machine-learning force fields    Pengjie Shi,Zhiping Xu J. Appl. Phys. 136, 064304 (2024) Read the article → Unveiling the electron-induced ionization cross sections and fragmentation mechanisms of 3,4-dihydro-2H-pyran  Tomasz J. Wasowicz,Michal K. Jurkowski,Allison L. Harris,Ivan Ljubić J. Chem. Phys. 161, 064304 (2024) Read the article → Exploring the capabilities and limitations of the Van Hove function to understand directional correlations in ion movements within Li-ion battery electrolytes  Sudipta Mitra,Ranjit Biswas J. Chem. Phys. 161, 064501 (2024) Read the article → Simulation of the THF hydrate–water interfacial free energy from computer simulation  Miguel J. Torrejón,Cristóbal Romero-Guzmán,Manuel M. Piñeiro,Felipe J. Blas,Jesús Algaba J. Chem. Phys. 161, 064701 (2024) Read the article → First-principles investigation of oxidized Si- and Ge-terminated diamond (100) surfaces  H. Gomez, Jr.,J. Cruz,C. Milne,T. Debnath,A. G. Birdwell,E. J. Garratt,B. B. Pate,S. Rudin,D. A. Ruzmetov,J. D. Weil,P. B. Shah,T. G. Ivanov,R. K. Lake,M. N. Groves,M. R. Neupane J. Chem. Phys. 161, 064702 (2024) Read the article → Dynamic surfactants drive anisotropic colloidal assembly  Yaxin Xu,Prabhat Jandhyala,Sho C. Takatori J. Chem. Phys. 161, 064901 (2024) Read the article → Vibrational frequency fluctuations of poly(N,N-diethylacrylamide) in the vicinity of coil-to-globule transition studied by two-dimensional infrared spectroscopy and molecular dynamics simulations  Yuki Fujii,Hikaru Ioka,Chihiro Minamoto,Ikuo Kurisaki,Shigenori Tanaka,Kaoru Ohta,Keisuke Tominaga J. Chem. Phys. 161, 064903 (2024) Read the article → Strain-induced variations in the Raman and infrared spectra of monolayer InSe: A first-principles study    Xiangyu Zeng,Yutong Chen,Yuanfei Jiang,Laizhi Sui,Anmin Chen,Mingxing Jin J. Appl. Phys. 136, 065101 (2024) Read the article → Conversion of plastic work to heat in crystal Cu: A microscopic view by molecular simulations    Rong-Hao Shi,Pan Xiao,Rong Yang,Jun Wang J. Appl. Phys. 136, 065102 (2024) Read the article → First-principles investigation of pressure-induced structural, electronic, and thermoelectric properties in )    Fredy Mamani Gonzalo,Victor José Ramirez Rivera,Maurício Jeomar Piotrowski,Efracio Mamani Flores J. Appl. Phys. 136, 065103 (2024) Read the article → A first-principles study of low-energy radiation responses of β-Ga2O3    Ming Jiang,Wang-Jian Liu,Yan Zhou,Xu-Sheng Liu,Chandra Veer Singh J. Appl. Phys. 136, 065901 (2024) Read the article → Generating proton-disordered ice configurations using orientational simulated annealing  Vitor Fidalgo Cândido,Roberto Gomes de Aguiar Veiga,Maurice de Koning J. Chem. Phys. 161, 066101 (2024) Read the article → Next-order correction to the Dirac exchange energy of the free electron gas in the thermodynamic limit and generalized gradient approximations  Thiago Carvalho Corso,Gero Friesecke J. Math. Phys. 65, 081902 (2024) Read the article → Analytical solutions to (modified) Korteweg–de Vries–Zakharov–Kuznetsov equation and modeling ion-acoustic solitary, periodic, and breather waves in auroral magnetoplasmas    Weaam Alhejaili,Subrata Roy,Santanu Raut,Ashim Roy,Alvaro H. Salas,Tarek Aboelenen,S. A. El-Tantawy Phys. Plasmas 31, 082107 (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.