Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert August 2024 Quantum Chemistry MY SETTINGS > Studying Temperature-Dependent Sound Speed in a Constantly Filling Beaker Using a Smartphone  Mamatha Ramanjineyulu Maddur,Arnab Bhattacharya,Praveen Pathak Phys. Teach. 62, 487–490 (2024) Read the article → In-silico drug design on homo sapiens FTO R316Q mutant with specific compounds for poly malformation syndrome  A. Priyanka,K. Anbarasu,V. Thiruchelvam AIP Conf. Proc. 3161, 020287 (2024) Read the article → Molecular docking of phosphoprotein with antiviral drugs using SwissDock software for rabies viral treatment  M. L. Akshara,R. Jayakumar,V. Thiruchelvam AIP Conf. Proc. 3161, 020291 (2024) Read the article → Evaluation of anticancer and anticovid potential of Zn(II)prolinedithiocarbamate complex: Molecular docking simulation  Rizal Irfandi,Indah Raya,Ahyar Ahmad,Ahmad Fudholi,Suriati Eka Putri,Sulistiani Jarre,Dewi Ratih Tirto Sari AIP Conf. Proc. 2774, 030012 (2024) Read the article → Ideal Gas Thermodynamic Functions For NO From the Total Partition Sum and Its Moments  Robert R. Gamache,Nicholas G. Orphanos,Qianwei Qu,Sergei N. Yurchenko,Jonathan Tennyson J. Phys. Chem. Ref. Data 53, 033103 (2024) Read the article → The impact of air cavity changes on adaptive plan quality of the intensity modulated radiation therapy in head and neck cancer for magnetic resonance linear accelerator treatment  N. Nuchsirikulaphong,P. Dankulchai,K. Thepmongkhol,S. Khachonkham,T. Treechairusame,T. Jaikuna,C. Sathitwatthanawirot AIP Conf. Proc. 3210, 050006 (2024) Read the article → Optical and electronic properties of Ge1−xSnx/Si alloys grown by remote plasma-enhanced chemical vapor deposition  Kevin K. Choe,Daniel Felker,Bruce Claflin,Gordon Grzybowski,Christina L. Dugan J. Vac. Sci. Technol. B 42, 052208 (2024) Read the article → Radio frequency side-gate nanoscale vacuum channel triode  Zhihua Shen,Qiaoning Li,Bin Ge,Xiao Wang,Shengli Wu J. Vac. Sci. Technol. B 42, 052801 (2024) Read the article → Fundamental influence of irreversible stress–strain properties in solids on the validity of the ramp loading method    Jingxiang Shen,Wei Kang Matter Radiat. Extremes 9, 067801 (2024) Read the article → The singlet S-wave resonances of He atom in dense quantum plasmas    Tian Dong,Yong Zhi Zhang,Aihua Liu,Yew Kam Ho,Li Guang Jiao Phys. Plasmas 31, 082118 (2024) Read the article → Rayleigh–Taylor turbulence in strongly coupled dusty plasmas    Rauoof Wani,Mahendra Verma,Sanat Tiwari Phys. Plasmas 31, 082306 (2024) Read the article → A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn  Tian Lu J. Chem. Phys. 161, 082503 (2024) Read the article → Properties of V-defect injectors in long wavelength GaN LEDs studied by near-field electro- and photoluminescence    Rinat Yapparov,Tanay Tak,Jacob Ewing,Shuji Nakamura,Steven P. DenBaars,James S. Speck,Saulius Marcinkevičius J. Appl. Phys. 136, 083103 (2024) Read the article → Enhanced light confinement in nonlocal resonant metasurfaces with weak multipolar scatterers    Amanda Romero,Viktoriia E. Babicheva J. Appl. Phys. 136, 083106 (2024) Read the article → Recovering particle velocity and size distributions in ejecta with photon Doppler velocimetry    J. A. Don Jayamanne,R. Outerovitch,F. Ballanger,J. Bénier,E. Blanco,C. Chauvin,P. Hereil,J. Tailleur,O. Durand,R. Pierrat,R. Carminati,A. Hervouët,P. Gandeboeuf,J.-R. Burie J. Appl. Phys. 136, 083111 (2024) Read the article → Absence of dimerization in Seff = 1/2 skew chain multiferroic Co2V2O7    J. J. Cao,Z. W. Ouyang,Z. R. Li,L. Wang,Y. J. Chen,X. C. Liu,W. J. Zhang,Z. C. Xia J. Appl. Phys. 136, 083904 (2024) Read the article → Berry curvature induced anomalous Hall effect in Pt2MnGa    Bhargab Kakati,Payal Saha,Sadikul Alom,Munima B. Sahariah J. Appl. Phys. 136, 083906 (2024) Read the article → Tensor hypercontraction for fully self-consistent imaginary-time GF2 and GWSOX methods: Theory, implementation, and role of the Green's function second-order exchange for intermolecular interactions  Pavel Pokhilko,Chia-Nan Yeh,Miguel A. Morales,Dominika Zgid J. Chem. Phys. 161, 084108 (2024) Read the article → BAD-NEUS: Rapidly converging trajectory stratification  John Strahan,Chatipat Lorpaiboon,Jonathan Weare,Aaron R. Dinner J. Chem. Phys. 161, 084109 (2024) Read the article → Theory of electrotuneable mechanical force of solid–liquid interfaces: A self-consistent treatment of short-range van der Waals forces and long-range electrostatic forces  Hai-Na Chen,Le Yang,Jun Huang,Wei-Li Song,Hao-Sen Chen J. Chem. Phys. 161, 084110 (2024) Read the article → Integrating Newton's equations of motion in the reciprocal space  Antonio Cammarata,Miljan Dašić,Paolo Nicolini J. Chem. Phys. 161, 084111 (2024) Read the article → Exact factorization of the photon–electron–nuclear wavefunction: Formulation and coupled-trajectory dynamics  Eduarda Sangiogo Gil,David Lauvergnat,Federica Agostini J. Chem. Phys. 161, 084112 (2024) Read the article → The fast committor machine: Interpretable prediction with kernels  David Aristoff,Mats Johnson,Gideon Simpson,Robert J. Webber J. Chem. Phys. 161, 084113 (2024) Read the article → GPU-accelerated on-the-fly nonadiabatic semiclassical dynamics  Christopher A. Myers,Ken Miyazaki,Thomas Trepl,Christine M. Isborn,Nandini Ananth J. Chem. Phys. 161, 084114 (2024) Read the article → Efficient real space formalism for hybrid density functionals  Xin Jing,Phanish Suryanarayana J. Chem. Phys. 161, 084115 (2024) Read the article → Monte Carlo QM/MM simulation studies of the Cannizzaro reaction in ionic liquids for improved biofuel production  Maria Romero,Jamie S. Kushnir,Bruno Mochi,Caroline Velez,Orlando Acevedo J. Chem. Phys. 161, 084117 (2024) Read the article → Sulfur recombination: A direct approach  R. Koots,G. Brown,J. Pérez-Ríos J. Chem. Phys. 161, 084302 (2024) Read the article → Ab initio extended Hubbard model of short polyenes for efficient quantum computing  Yuichiro Yoshida,Nayuta Takemori,Wataru Mizukami J. Chem. Phys. 161, 084303 (2024) Read the article → Dynamics of the Cl + CH3CN reaction on an automatically-developed full-dimensional ab initio potential energy surface  Petra Tóth,Tímea Szűcs,Tibor Győri,Gábor Czakó J. Chem. Phys. 161, 084304 (2024) Read the article → Interfacial engineering of orbital orientation for perpendicular magnetic anisotropy in Co-implanted CrI3 monolayer    Yunying Mo,Xiaokun Huang,Jinlin Xu,Xingan Jiang,Chao Chen,Xiangping Jiang,Jun-Ming Liu J. Appl. Phys. 136, 084305 (2024) Read the article → Intrinsic performance limits of extremely scaled field-effect transistors based on MX2 (M = {Zr, Hf}, X = {S, Se}) nanoribbons    Mislav Matić,Mirko Poljak J. Appl. Phys. 136, 084307 (2024) Read the article → Spin-polarized second-order nonlinear Hall effect in 8-Pmmn monolayer borophene    Abdullah Yar,Sumayya J. Appl. Phys. 136, 084309 (2024) Read the article → Photoexcitation and recombination processes of the neutral nitrogen-vacancy center in diamond from first principles    Gergő Thiering,Adam Gali J. Appl. Phys. 136, 084401 (2024) Read the article → Models to predict configurational adiabats of Lennard-Jones fluids and their transport coefficients    D. M. Heyes,D. Dini,S. Pieprzyk,A. C. Brańka,L. Costigliola J. Chem. Phys. 161, 084502 (2024) Read the article → Hydration structure and dynamics of phosphoric acid and its anions—Ultrafast 2D-IR spectroscopy and ab initio molecular dynamics simulations    Achintya Kundu,Benjamin P. Fingerhut,Thomas Elsaesser J. Chem. Phys. 161, 084503 (2024) Read the article → Bridging classical nucleation theory and molecular dynamics simulation for homogeneous ice nucleation  Min Lin,Zhewen Xiong,Haishan Cao J. Chem. Phys. 161, 084504 (2024) Read the article → The surface tension of Martini 3 water mixtures  Lorenzo Iannetti,Sonia Cambiaso,Fabio Rasera,Alberto Giacomello,Giulia Rossi,Davide Bochicchio,Antonio Tinti J. Chem. Phys. 161, 084707 (2024) Read the article → A quantitative theory and atomistic simulation study on the soft-sphere crystal–melt interfacial properties. I. Kinetic coefficients  Ya-Shen Wang,Xin Zhang,Zun Liang,Hong-Tao Liang,Yang Yang,Brian B. Laird J. Chem. Phys. 161, 084708 (2024) Read the article → Accuracy, transferability, and computational efficiency of interatomic potentials for simulations of carbon under extreme conditions  Jonathan T. Willman,Joseph M. Gonzalez,Kien Nguyen-Cong,Sebastien Hamel,Vincenzo Lordi,Ivan I. Oleynik J. Chem. Phys. 161, 084709 (2024) Read the article → The wetting of H2O by CO2    Samuel G. H. Brookes,Venkat Kapil,Christoph Schran,Angelos Michaelides J. Chem. Phys. 161, 084711 (2024) Read the article → First-principles study on pressure-induced superconductivity and structural design on transition metal diborides  Chao Zhou,Hongyu Yu,Zihan Zhang,Zekun Yu,Jinming Zhu,Kuo Bao,Tian Cui J. Chem. Phys. 161, 084712 (2024) Read the article → The effect of the loop on the thermodynamic and kinetic of single base pair in pseudoknot  Shuhao Zhang,Zhen Wang,Jie Qiao,Ting Yu,Wenbing Zhang J. Chem. Phys. 161, 085105 (2024) Read the article → A study on maglev force and vibration attenuation characteristics of quasi-zero stiffness cruciform maglev isolator  Jiafeng Wu,Wentao Liu,Yun Zhang,Tiantian Li,Shouren Wang,Yu'e Yang Rev. Sci. Instrum. 95, 085115 (2024) Read the article → Current-induced domain wall motion driven by spin–orbit torque and Dzyaloshinskii–Moriya interaction in Pt/GdFeCo and Rh/GdFeCo wires    Pham Van Thach,Satoshi Sumi,Kenji Tanabe,Hiroyuki Awano AIP Advances 14, 085232 (2024) Read the article → A method to obtain the trapping energy and trapping range between hydrogen and defects at finite temperature    Zhengyang Ming,Ze Chen,Zhaofan Wang,Chao Yin,Shifeng Mao,Minyou Ye J. Appl. Phys. 136, 085304 (2024) Read the article → Al–O–Al defect complexes as possible candidates for channel electron mobility reducing trapping centers in 4H-SiC metal–oxide–semiconductor field-effect transistors    N. Smith,J. Berens,G. Pobegen,T. Grasser,A. Shluger J. Appl. Phys. 136, 085702 (2024) Read the article → Switched symmetric vibration SRS of −CxH2 by hydrogen bonding regulating conformations of aqueous NPA solution  Ruqing Xue,Haixin Wang,Hua Du,Wei Zhang,Aijun Li,Wenhui Fang,Zhiwei Men Appl. Phys. Lett. 125, 091101 (2024) Read the article → Facile synthesis of stable 1T′-WSe2 for HER application  Anup Debnath,Nabanita Sen,Arnab Das,Souvik Bhattacharjee,Suman Dey,Biswarup Satpati,Kalyan Kumar Chattopadhyay Appl. Phys. Lett. 125, 091903 (2024) Read the article → Extreme high-temperature effects on optical response of CsPbBr3 perovskite  Tao Cheng,Pengpeng Cheng,Safdar Iqbal,Zhiyuan Zuo,Linhua Liu,Jia-Yue Yang Appl. Phys. Lett. 125, 092102 (2024) Read the article → High-topological-number skyrmions with tunable diameters in two-dimensional frustrated magnets  Hongliang Hu,Zhong Shen,Zheng Chen,Xiaoping Wu,Tingting Zhong,Changsheng Song Appl. Phys. Lett. 125, 092402 (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.