Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert October 2023 Quantum Chemistry MY SETTINGS > Treating disorder in introductory solid state physics  Dunkan Martínez,Yuriko Baba,Francisco Domínguez-Adame Am. J. Phys. 91, 812–818 (2023) Read the article → On numerical solutions of the time-dependent Schrödinger equation  Wytse van Dijk Am. J. Phys. 91, 826–839 (2023) Read the article → Selectivity study of derivate 15-crown-5 for heavy metals extraction  Saprizal Hadisaputra,Achmad Wisnu Adi Riyanto,Lalu Rudyat Telly Savalas AIP Conf. Proc. 2958, 020001 (2023) Read the article → Anti-breast cancer activities from the sea fan (Gorgonia mariae): Pharmacophore screening and in-silico molecular docking study  Faruk Jayanto Kelutur AIP Conf. Proc. 2958, 020002 (2023) Read the article → DFT based investigation of the structural and electronic properties of ferroelectric phase of lithium niobate  A. Hbab,S. Amounas,H. Chaib,T. Ait-Taleb,A. Nafidi AIP Conf. Proc. 2761, 020006 (2023) Read the article → Bioactivity of cinnamic acid derivatives as potential antibacterial agents based on in silico studies approach  Teni Ernawati AIP Conf. Proc. 2902, 060004 (2023) Read the article → Theoretical study of structural, electronic, electric and optical properties of PbTiO3 using DFT-LDA approach  S. Amounas,A. Hbab,H. Chaib,T. Ait-Taleb,A. Nafidi AIP Conf. Proc. 2761, 060008 (2023) Read the article → Artocarpanone from Artocarpus heterophyllus heartwoods attenuates quorum sensing-regulated virulence against Pseudomonas aeruginosa and its molecular docking study  Abdi Wira Septama,Neni Frimayanti,Aprilia Nur Tasfiyati,Lucia Dwi Antika,Monika Arvia Chiara,Sukirno Sukirno AIP Conf. Proc. 2902, 060016 (2023) Read the article → Molecular dynamics simulation of amine formation in plasma-enhanced chemical vapor deposition with hydrocarbon and amino radicals  Anjar Anggraini Harumningtyas,Tomoko Ito,Michiro Isobe,Lenka Zajíčková,Satoshi Hamaguchi J. Vac. Sci. Technol. A 41, 063007 (2023) Read the article → Band-engineered LaFeO3–LaNiO3 thin film interfaces for electrocatalysis of water  Rajendra Paudel,Andricus R. Burton,Marcelo A. Kuroda,Byron H. Farnum,Ryan B. Comes J. Vac. Sci. Technol. A 41, 063207 (2023) Read the article → Multielectronic and multiatomic effects in the U O4,5 x-ray absorption spectroscopy of uranium dioxide  J. G. Tobin,H. Ramanantoanina,C. Daul,S.-W. Yu J. Vac. Sci. Technol. A 41, 063208 (2023) Read the article → Chemical significance of x-ray photoelectron spectroscopy binding energy shifts: A Perspective  Paul S. Bagus,Connie J. Nelin,C. R. Brundle J. Vac. Sci. Technol. A 41, 068501 (2023) Read the article → Brillouin lasers in a graphene microresonator for multispecies and individual gas molecule detection    Ning An,Yiwei Li,Hao Zhang,Yupei Liang,Teng Tan,Yongzheng Guo,Zihan Liu,Mingyu Liu,Yanhong Guo,Yu Wu,Bo Peng,Yunjiang Rao,Guangming Zhao,Baicheng Yao APL Photonics 8, 100801 (2023) Read the article → Saturation of the anomalous Hall effect at high magnetic fields in altermagnetic RuO2    Teresa Tschirner,Philipp Keßler,Ruben Dario Gonzalez Betancourt,Tommy Kotte,Dominik Kriegner,Bernd Büchner,Joseph Dufouleur,Martin Kamp,Vedran Jovic,Libor Smejkal,Jairo Sinova,Ralph Claessen,Tomas Jungwirth,Simon Moser,Helena Reichlova,Louis Veyrat APL Mater. 11, 101103 (2023) Read the article → Resonance cones in cold plasma: Origin, singularities, and power flow  W. Tierens,F. Paulus,R. Bilato Phys. Plasmas 30, 102102 (2023) Read the article → Instabilities of a dam-break wave of power-law fluids  C. Di Cristo,M. Iervolino,A. Vacca Physics of Fluids 35, 103102 (2023) Read the article → Diamond nitrogen-vacancy color-centered thermometer for integrated circuit application  Guobin Chen,Di Wu,Yawen Xue,Wenhao Ma,Feiyue He,Guanxiang Du,Li Zhou Rev. Sci. Instrum. 94, 104901 (2023) Read the article → Anharmonic effect on the vibrational properties of pristine and Co-doped β-FeSi2 semiconductors    Kai Zhang,Xiao-Long Du,Hao Yu,Ziyu Cao,Guangyou Fang,Tianwu Wang,Xiao-Jia Chen AIP Advances 13, 105007 (2023) Read the article → Comparative quantum chemical and spectral characterization of meso-tetra(4-sulfonatophenyl) porphine forms as seeds for J- and H-aggregates    Laura Baliulyte,Darius Abramavicius,Saulius Bagdonas,Agne Kalnaityte,Vilius Poderys,Ricardas Rotomskis,Virginijus Barzda AIP Advances 13, 105011 (2023) Read the article → Large amplitude dust-acoustic solitary waves and double layers in nonthermal warm complex plasmas    N. Alam,A. Mannan,A. A. Mamun AIP Advances 13, 105104 (2023) Read the article → The distinctions of the crystallization process of the interphase in polypropylene on untreated and different functional groups-treated CNTs by molecular dynamics simulation    Yixin Qi,Su Ju AIP Advances 13, 105201 (2023) Read the article → A first principles investigation on strain tuned electronic properties of Janus ReXY (X, Y = Cl, Br, I) monolayers    Jianguo Zhu,Bo Ma,Yeting Chen,Diwei Shi AIP Advances 13, 105206 (2023) Read the article → Wide edge state supercontinuum in a Floquet–Lieb topological photonic insulator    Hanfa Song,Tyler J. Zimmerling,Bo Leng,Vien Van APL Photonics 8, 106102 (2023) Read the article → Alloying reaction mechanism of shocked Ni/Al nanolaminates regulated via atomic diffusion  Yi Li (李逸),李逸,Lei Zhang (张蕾),张蕾,Wei Xiong (熊玮),熊玮,Mengting Tan (谈梦婷),谈梦婷,Chuang Liu (刘闯),刘闯,Xianfeng Zhang (张先锋),张先锋 Physics of Fluids 35, 106105 (2023) Read the article → Derivation and reinterpretation of the Fermi–Amaldi functional  Ivan P. Bosko,Viktor N. Staroverov J. Chem. Phys. 159, 131101 (2023) Read the article → Neutron-powder-diffraction studies of the nuclear and magnetic structure of the double-perovskite CaxSr2−xWMnO6 (x = 0.5, 1.0, and 1.5)  Yuqi Yang,Winnie Wong-Ng,QingZhen Huang,Cindi L. Dennis,Wen Zhang,Wanjie Xiong J. Appl. Phys. 134, 133902 (2023) Read the article → Electronic, magnetic, and structural properties of CoVMnSb: Ab initio study  Pavel V. Lukashev,Adam Ramker,Brandon Schmidt,Paul M. Shand,Parashu Kharel,Vagharsh Mkhitaryan,Zhenhua Ning,Liqin Ke J. Appl. Phys. 134, 133904 (2023) Read the article → The role of structural heterogeneity in the homodimerization of transmembrane proteins  Ayan Majumder,John E. Straub J. Chem. Phys. 159, 134101 (2023) Read the article → A systematic improvement to UGA-SSMRCCSD equations and its implication for potential energy curves  Dibyajyoti Chakravarti,Sangita Sen,Debashis Mukherjee J. Chem. Phys. 159, 134102 (2023) Read the article → Elucidating protein–ligand binding kinetics based on returning probability theory  Kento Kasahara,Ren Masayama,Kazuya Okita,Nobuyuki Matubayasi J. Chem. Phys. 159, 134103 (2023) Read the article → The Markovian Multiagent Monte-Carlo method as a differential evolution approach to the SCF problem for restricted and unrestricted Hartree–Fock and Kohn-Sham-DFT  Linus Bjarne Dittmer,Andreas Dreuw J. Chem. Phys. 159, 134104 (2023) Read the article → A theory of pitch for the hydrodynamic properties of molecules, helices, and achiral swimmers at low Reynolds number  Anderson D. S. Duraes,J. Daniel Gezelter J. Chem. Phys. 159, 134105 (2023) Read the article → Integrative generalized master equation: A method to study long-timescale biomolecular dynamics via the integrals of memory kernels  Siqin Cao,Yunrui Qiu,Michael L. Kalin,Xuhui Huang J. Chem. Phys. 159, 134106 (2023) Read the article → Second-order adiabatic connection: The theory and application to two electrons in a parabolic confinement  Andreas Savin,Jacek Karwowski J. Chem. Phys. 159, 134107 (2023) Read the article → Anatomy of path integral Monte Carlo: Algebraic derivation of the harmonic oscillator's universal discrete imaginary-time propagator and its sequential optimization  Siu A. Chin J. Chem. Phys. 159, 134109 (2023) Read the article → Quantum bath augmented stochastic nonequilibrium atomistic simulations for molecular heat conduction  Renai Chen,Mohammadhasan Dinpajooh,Abraham Nitzan J. Chem. Phys. 159, 134110 (2023) Read the article → Ab initio quantum scattering calculations and a new potential energy surface for the HCl(X1Σ+)–O2() system: Collision-induced line shape parameters for O2-perturbed R(0) 0–0 line in H35Cl  Artur Olejnik,Hubert Jóźwiak,Maciej Gancewski,Ernesto Quintas-Sánchez,Richard Dawes,Piotr Wcisło J. Chem. Phys. 159, 134301 (2023) Read the article → Electronic and vibrational spectroscopies of aromatic clusters with He in a supersonic jet: The case of neutral and cationic phenol–Hen (n = 1 and 2)  Mitsuhiko Miyazaki,Megumi Ono,Remina Otsuka,Otto Dopfer,Masaaki Fujii J. Chem. Phys. 159, 134303 (2023) Read the article → Characterizing the origin band spectrum of isoquinoline with resonance enhanced multiphoton ionization and electronic structure calculations  Timothy J. Krogmeier,Emerson S. Pappas,Kylie A. Reardon,Marcos R. Rivera,Kade Head-Marsden,Bradley F. Parsons,Anthony W. Schlimgen J. Chem. Phys. 159, 134305 (2023) Read the article → ManyHF-based full-dimensional potential energy surface development and quasi-classical dynamics for the Cl + CH3NH2 reaction  Tímea Szűcs,Gábor Czakó J. Chem. Phys. 159, 134306 (2023) Read the article → Ultra-high temperature Soret effect in a silicate melt: SiO2 migration to cold side  Yuma Nishida,Masahiro Shimizu,Tatsuya Okuno,Jun Matsuoka,Yasuhiko Shimotsuma,Kiyotaka Miura J. Chem. Phys. 159, 134504 (2023) Read the article → The Debye's model for the dielectric relaxation of liquid water and the role of cross-dipolar correlations. A MD-simulations study    Fernando Alvarez,Arantxa Arbe,Juan Colmenero J. Chem. Phys. 159, 134505 (2023) Read the article → Comparison of classical and ab initio simulations of hydronium and aqueous proton transfer  Manuela Maurer,Themis Lazaridis J. Chem. Phys. 159, 134506 (2023) Read the article → Molecular dynamics simulations of the dielectric constants of salt-free and salt-doped polar solvents  Cameron J. Shock,Mark J. Stevens,Amalie L. Frischknecht,Issei Nakamura J. Chem. Phys. 159, 134507 (2023) Read the article → Synthesis and characterization of XeAr2 under high pressure  Mengnan Wang,Mikhail A. Kuzovnikov,Jack Binns,Xiaofeng Li,Miriam Peña-Alvarez,Andreas Hermann,Eugene Gregoryanz,Ross T. Howie J. Chem. Phys. 159, 134508 (2023) Read the article → Realizing tunneling electroresistance effect in the Au/h-BN/In2Se3/Au vertical ferroelectric tunnel junction  Shuli Yang,Lili Kang,Xiaohong Zheng,Peng Jiang,Gaofeng Zhao J. Chem. Phys. 159, 134702 (2023) Read the article → HORTENSIA, a program package for the simulation of nonadiabatic autoionization dynamics in molecules  Kevin Issler,Roland Mitrić,Jens Petersen J. Chem. Phys. 159, 134801 (2023) Read the article → Influence of nanopore coating patterns on the translocation dynamics of polyelectrolytes  Adwait Datar,Bohdan Tanyhin,Simone Melchionna,Maria Fyta J. Chem. Phys. 159, 134901 (2023) Read the article → Sub-THz acoustic excitation of protein motion    Petra Papež,Franci Merzel,Matej Praprotnik J. Chem. Phys. 159, 135101 (2023) Read the article → Stability of an axisymmetric two-grain system with a hole    Anna Zigelman,Amy Novick-Cohen J. Appl. Phys. 134, 135302 (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.