Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert February 2024 Quantum Chemistry MY SETTINGS > Atomistic simulations for investigation of substrate and salt effects on lipid in-source fragmentation in secondary ion mass spectrometry: A follow-up study    Hoshin Kim,Brittney L. Gorman,Michael J. Taylor,Christopher R. Anderton Biointerphases 19, 011003 (2024) Read the article → A brief review of integrated tempering sampling molecular simulation  Xu Han,Yao-Kun Lei,Maodong Li,Yi Qin Gao Chem. Phys. Rev. 5, 011308 (2024) Read the article → The structural and electronic split: Boron vs aluminum hydrides  Anton S. Pozdeev,Ivan A. Popov Chem. Phys. Rev. 5, 011401 (2024) Read the article → Sliding-mediated ferroelectric phase transition in CuInP2S6 under pressure  Zhou Zhou,Jun-Jie Zhang,Gemma F. Turner,Stephen A. Moggach,Yulia Lekina,Samuel Morris,Shun Wang,Yiqi Hu,Qiankun Li,Jinshuo Xue,Zhijian Feng,Qingyu Yan,Yuyan Weng,Bin Xu,Yong Fang,Ze Xiang Shen,Liang Fang,Shuai Dong,Lu You Appl. Phys. Rev. 11, 011414 (2024) Read the article → Completeness of atomic structure representations    Jigyasa Nigam,Sergey N. Pozdnyakov,Kevin K. Huguenin-Dumittan,Michele Ceriotti APL Mach. Learn. 2, 016110 (2024) Read the article → Flavanones from ethyl acetate fraction of Caesalpinia sappan heartwood as anti-inflammatory and antioxidant: Isolation, in-vitro, and in-silico approach  Andrian Sucahyo,Siti Mariyah Ulfa,Dinia Rizqi Dwijayanti,Widodo,Nishizawa Mikio AIP Conf. Proc. 3055, 020002 (2024) Read the article → Effect of boron concentration on local structure and spontaneous polarization in AlBN thin films    S. Calderon V,John Hayden,M. Delower,Jon-Paul Maria,Elizabeth C. Dickey APL Mater. 12, 021105 (2024) Read the article → Quartic-root higher-order topological insulators on decorated three-dimensional sonic crystals    Zhi-Guo Geng,Ya-Xi Shen,Zhan Xiong,Liwei Duan,Zhaojiang Chen,Xue-Feng Zhu APL Mater. 12, 021108 (2024) Read the article → Broad luminescence from Zn acceptors in Zn doped β-Ga2O3    Ylva K. Hommedal,Ymir K. Frodason,Augustinas Galeckas,Lasse Vines,Klaus Magnus H. Johansen APL Mater. 12, 021109 (2024) Read the article → Re-evaluating the methane adsorption behavior in shale kerogen: Unifying experiment and molecular simulation  Chu Zhang (张楚),张楚,Yanbin Yao (姚艳斌),姚艳斌,Rudy Swennen,Yuheng Zhang (张雨恒),张雨恒 Physics of Fluids 36, 022002 (2024) Read the article → Excitonic effects in the optical absorption of gapless semiconductor α-tin near the direct bandgap  Stefan Zollner J. Vac. Sci. Technol. B 42, 022203 (2024) Read the article → Hasimoto frames and the Gibbs measure of the periodic nonlinear Schrödinger equation    Gordon Blower,Azadeh Khaleghi,Moe Kuchemann-Scales J. Math. Phys. 65, 022705 (2024) Read the article → On the spin-quantization-axis selection for the spin polarization modeling during laser–electron collision  Xiangyan An,Min Chen,Zhengming Sheng Phys. Plasmas 31, 023103 (2024) Read the article → High time resolution diagnosis of electron density in helium plasma jets with impurity gas  Xu Li,Lanping Wang,Lanlan Nie,Xinpei Lu Phys. Plasmas 31, 023504 (2024) Read the article → Nanomechanical mass measurements through feature-based time series clustering  Adam P. Neumann,Alfredo Gomez,Alexander R. Nunn,John E. Sader,Michael L. Roukes Rev. Sci. Instrum. 95, 025001 (2024) Read the article → Magnetocaloric effect in aluminum doped ErCr1−xAlxO3 orthochromites    Jolaikha Sultana,Asraf Sawon,Grace Brzykcy,Arjun K. Pathak,Sanjay R. Mishra AIP Advances 14, 025207 (2024) Read the article → Impurity effect on magnetic and thermal properties of S = 3/2 spin gap system Ba3Ca(Ru1−xNbx)2O9    Yuta Ochiai,Ichiro Terasaki,Yukio Yasui AIP Advances 14, 025211 (2024) Read the article → Structural and magnetic properties of hexagonal ferrite composites with planar and perpendicular anisotropy    Sonal Singh,Puneet Sharma,Bhupendra Chudasama AIP Advances 14, 025309 (2024) Read the article → Terahertz quantum cascade laser frequency combs with engineered operation frequency around 4.0 THz    Shumin Wu,Kang Zhou,Ziping Li,Xuhong Ma,Chenjie Wang,Binbin Liu,Wenjian Wan,Zhenzhen Zhang,Hua Li AIP Advances 14, 025311 (2024) Read the article → Molecular dynamics study of thermal transport at interface between alumina and epoxy resin    Yoshitaka Umeno,Atsushi Kubo,Yuto Kurata,Daisuke Sakaniwa,Fumiaki N. Ishikawa,Kenji Yamaguchi AIP Advances 14, 025316 (2024) Read the article → Translocation of a daughter vesicle in a model system of self-reproducing vesicles  Manit Klawtanong,Yuka Sakuma,Masayuki Imai,Toshihiro Kawakatsu,Petch Khunpetch Physics of Fluids 36, 027112 (2024) Read the article → Effects of wave forces on sediment transport patterns in micro-tidal estuaries  Zhaozi Zhang (张照梓),张照梓,Bingchen Liang (梁丙臣),梁丙臣,Zhenlu Wang (王振鲁),王振鲁,Luming Shi (史璐铭),史璐铭,B. W. Borsje Physics of Fluids 36, 027122 (2024) Read the article → Novel bromoalkyl-1,4-benzoquinones as anti-inflammatory candidate toward COX signaling: Synthesis, octanol-water solubility, and in-silico drug-target profiling  Rizki Rachmad Saputra,Siti Mariyah Ulfa,M. Farid Rahman AIP Conf. Proc. 3055, 030002 (2024) Read the article → In silico study of selected volatile active compounds from Hydrilla verticillata on MMP-2 and MMP-9 breast cancer proteins  A. Ghanaim Fasya,Warsito,Elvina Dhiaul Iftitah,Rollando AIP Conf. Proc. 3055, 040002 (2024) Read the article → Virtual screening of antiviral properties of bioactive compounds from liquid smoke against 2A protease of Coxsackievirus-A16  Miftakhul Cahyati,Agus Susilo,Nurjannah,Dodyk Pranowo,Feri Eko Hermanto,Elma Putri Primandasari AIP Conf. Proc. 3055, 040003 (2024) Read the article → Photoelectrocatalysis for simultaneous hydrogen production and ammonia degradation using CuO-TiO2 nanotubes  Raissa Siregar,Refa Odetta,Haura Alifia Pramesti,Muhammad Ibadurrohman,Slamet AIP Conf. Proc. 2710, 040017 (2024) Read the article → Photodegradation of hospital wastes and hydrogen production simultaneously using Fe-TiO2 nanocomposite  D. Salsha Dilla,M. Ibadurrohman,Ratnawati,Slamet AIP Conf. Proc. 2710, 040018 (2024) Read the article → Recent developments and applications of reference interaction site model self-consistent field with constrained spatial electron density (RISM-SCF-cSED): A hybrid model of quantum chemistry and integral equation theory of molecular liquids  Kosuke Imamura,Daisuke Yokogawa,Hirofumi Sato J. Chem. Phys. 160, 050901 (2024) Read the article → Excitons in metal-halide perovskites from first-principles many-body perturbation theory    Linn Leppert J. Chem. Phys. 160, 050902 (2024) Read the article → Transferability of atomic energies from alchemical decomposition  Michael J. Sahre,Guido Falk von Rudorff,Philipp Marquetand,O. Anatole von Lilienfeld J. Chem. Phys. 160, 054106 (2024) Read the article → Probing avoided crossings and conical intersections by two-pulse femtosecond stimulated Raman spectroscopy: Theoretical study  Yijia Qiang,Kewei Sun,Elisa Palacino-González,Kaijun Shen,B. Jayachander Rao,Maxim F. Gelin,Yang Zhao J. Chem. Phys. 160, 054107 (2024) Read the article → Effects of Pd atom vibration in the Sr–Te octahedral interstitial space in Zintl compound SrPdTe on lattice anharmonicity and thermoelectric properties  Yue Wang,Yinchang Zhao,Sheng Meng,Jun Ni,Zhenhong Dai J. Chem. Phys. 160, 054108 (2024) Read the article → Einstein–Stokes relation for small bubbles at the nanoscale  Youbin Zhou,Mengyuan Huang,Falin Tian,Xinghua Shi,Xianren Zhang J. Chem. Phys. 160, 054109 (2024) Read the article → Inferring energy–composition relationships with Bayesian optimization enhances exploration of inorganic materials    Andrij Vasylenko,Benjamin M. Asher,Christopher M. Collins,Michael W. Gaultois,George R. Darling,Matthew S. Dyer,Matthew J. Rosseinsky J. Chem. Phys. 160, 054110 (2024) Read the article → Deprotonated sulfamic acid and its homodimers: Does sulfamic acid adopt zwitterion during cluster growth?  Zhubin Hu,Qiaoqiao Shao,Zhipeng Li,Zhenrong Sun,Xue-Bin Wang,Haitao Sun J. Chem. Phys. 160, 054303 (2024) Read the article → Tetracoordinate or tricoordinate? Planar tetracoordinate nitrogen in the NBe4H4− cluster stabilized by multicenter bonds  Bo Jin,Zai-Ran Wang,Yan-Bo Wu J. Chem. Phys. 160, 054304 (2024) Read the article → The ultraviolet and vacuum ultraviolet absorption spectrum of gamma-pyrone; the singlet states studied by configuration interaction and density functional calculations  Michael H. Palmer,Søren Vrønning Hoffmann,Nykola C. Jones,Marcello Coreno,Monica de Simone,Cesare Grazioli,R. Alan Aitken,Loëlia Perrault,Iain L. J. Patterson J. Chem. Phys. 160, 054305 (2024) Read the article → The sulfur dioxide–water complex: CCSD(T)/CBS anharmonic vibrational spectroscopy of stacked and hydrogen-bonded dimers  Wallace C. H. Hui,Kono H. Lemke J. Chem. Phys. 160, 054307 (2024) Read the article → Observation of a super-tetrahedral cluster of acetonitrile-solvated dodecaborate dianion via dihydrogen bonding  Xiaogai Peng,Wenjin Cao,Zhubin Hu,Yan Yang,Zhenrong Sun,Xue-Bin Wang,Haitao Sun J. Chem. Phys. 160, 054308 (2024) Read the article → Pressure-dependent flow enhancement in carbon nanotubes  Hangtong Li,Zhuan Ge,Mohammad Aminpour,Liaoyong Wen,Sergio Andres Galindo-Torres J. Chem. Phys. 160, 054503 (2024) Read the article → A molecular density functional theory for associating fluids in 3D geometries  Antoine Barthes,Thomas Bernet,David Grégoire,Christelle Miqueu J. Chem. Phys. 160, 054704 (2024) Read the article → Gradual weakening down to complete disappearance of the velocity correlated cluster emission effect in keV collisions of C60 with light metallic targets: Microscopic insights via molecular dynamics simulations    V. Bernstein,A. Bekkerman,E. Kolodney J. Chem. Phys. 160, 054705 (2024) Read the article → Strategic design of a rare trigonal symmetric luminescent covalent organic framework by linker modification  Himanshi Bhambri,Sanjay K. Mandal J. Chem. Phys. 160, 054706 (2024) Read the article → Polymeric surfactants at liquid–liquid interfaces: Dependence of structural and thermodynamic properties on copolymer architecture    Jonathan G. Coldstream,Philip J. Camp,Daniel J. Phillips,Peter J. Dowding J. Chem. Phys. 160, 054902 (2024) Read the article → Capillary filling of star polymer melts in nanopores  Jianwei Zhang,Jinyu Lei,Pu Feng,George Floudas,Guangzhao Zhang,Jiajia Zhou J. Chem. Phys. 160, 054903 (2024) Read the article → Macromolecular crowding in chiral assembly of ellipsoidal nanoparticles  Jiaxin Hou,William Sampson,Ahu Gümrah Dumanli J. Chem. Phys. 160, 054905 (2024) Read the article → Olympic gels formed through catenation of dsDNA rings regulated by topoisomerase II: A coarse-grained model  Zhongyan Zhang (张中岩),张中岩,Wenbo Zhao (赵文博),赵文博,Zhiyuan Cheng (程志远),程志远,Guojie Zhang (张国杰),张国杰,Hong Liu (刘鸿),刘鸿 J. Chem. Phys. 160, 054906 (2024) Read the article → Theoretical basis for interpreting heterodyne chirality-selective sum frequency generation spectra of water  Daniel Konstantinovsky,Ty Santiago,Matthew Tremblay,Garth J. Simpson,Sharon Hammes-Schiffer,Elsa C. Y. Yan J. Chem. Phys. 160, 055102 (2024) Read the article → Surface roughness analysis of Cu seed layer deposited on α-Ti diffusion barrier layer: A molecular dynamics simulation study  Zhao Li,Wenchao Tian,Wenbin Li,Sixian Wu,Yongkun Wang,Hanyang Xu J. Appl. Phys. 135, 055301 (2024) Read the article → Confinement enhanced viscosity vs shear thinning in lubricated ice friction  Łukasz Baran,Luis G. MacDowell J. Chem. Phys. 160, 056101 (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.