Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert July 2024 Quantum Chemistry MY SETTINGS > Splitting the second: Designing a physics course with an emphasis on timescales of ultrafast phenomena  Igor P. Ivanov Am. J. Phys. 92, 616–624 (2024) Read the article → Landau levels for charged particles with anisotropic mass  Orion Ciftja Am. J. Phys. 92, 625–629 (2024) Read the article → The role of the Silberstein/Thomas/Wigner-rotation in the rod and slit paradox  Mads Vestergaard Schmidt,Erich Schoedl Am. J. Phys. 92, 630–634 (2024) Read the article → Coupling competition and energy transfer between C=C and C–H vibration in the process of cascaded stimulated Raman scattering of benzene–methanol solution  Panpan Ren,Zhiwei Men,Shenghan Wang,Chenglin Sun Appl. Phys. Lett. 125, 041102 (2024) Read the article → Determination of γ/γ′ interface free energy for solid state precipitation in Ni–Al alloys from molecular dynamics simulation  Jacob P. Tavenner,Mikhail I. Mendelev,Raymond Neuberger,Raymundo Arroyave,Richard Otis,John W. Lawson J. Chem. Phys. 161, 041102 (2024) Read the article → Influence of excess silicon on polytype selection during metal-mediated epitaxy of GaN nanowires  A. Liu,Z. Xi,M. Li,J. C. Yang,L. Qi,R. S. Goldman Appl. Phys. Lett. 125, 042107 (2024) Read the article → Anisotropic optical response of Nb2SiTe4 under pressure  Liangxin Qiao,Chuansheng Hu,Tenglong Lu,Jiluan Zhang,Shiyu Xie,Hengjie Liu,Miao Liu,Zeming Qi Appl. Phys. Lett. 125, 042108 (2024) Read the article → Anomalously strong size effect on thermal conductivity of diamond microparticles  Yufeng Wang,Bo Sun Appl. Phys. Lett. 125, 042202 (2024) Read the article → Compressive strain-induced enhancement of thermoelectric performance in lead-free halide double perovskites K2SnX6 (X = I, Br, Cl)  Un-Gi Jong,Su-Hyang Kim,Ryong-Wan Ham,Song Ri,Ryong-Jin Ri,Chol-Jun Yu Appl. Phys. Lett. 125, 042203 (2024) Read the article → Enhancement of spin Hall angle in semimetallic materials α-Sn under voltage regulation  Xi Zha,Qi Lu,Jiaqiang Liu,Liwen Liang,Yifan Zhao,Bin Peng,Ming Liu Appl. Phys. Lett. 125, 042402 (2024) Read the article → 2.0: An updated architecture for interoperable computational chemistry    Eric Berquist,Amanda Dumi,Shiv Upadhyay,Omri D. Abarbanel,Minsik Cho,Sagar Gaur,Victor Hugo Cano Gil,Geoffrey R. Hutchison,Oliver S. Lee,Andrew S. Rosen,Sanjeed Schamnad,Felipe S. S. Schneider,Casper Steinmann,Maxim Stolyarchuk,Jonathon E. Vandezande,Weronika Zak,Karol M. Langner J. Chem. Phys. 161, 042501 (2024) Read the article → FeNNol: An efficient and flexible library for building force-field-enhanced neural network potentials  Thomas Plé,Olivier Adjoua,Louis Lagardère,Jean-Philip Piquemal J. Chem. Phys. 161, 042502 (2024) Read the article → Ripplocation and kink boundaries in graphene/copper nanolaminates: A molecular dynamics study  Yunfei Xu,Sen Zhang,Jinchun Shi,YinBo Zhu,Yingqi Li,HengAn Wu,Xiaoyi Liu Appl. Phys. Lett. 125, 043101 (2024) Read the article → Realization of Yin–Yang kagome bands and tunable quantum anomalous Hall effect in monolayer V3Cl6  Fanzheng Chen,Jiajun Lu,Xiuwen Zhao,Guichao Hu,Xiaobo Yuan,Junfeng Ren Appl. Phys. Lett. 125, 043103 (2024) Read the article → Theoretical study on the photovoltaic application prospect of emerging three-dimensional organosulfide-halide perovskites (CYS)PbX2 (X = Cl, Br, and I)    Jun Luo,J. H. Lei,Ling-Yu Pan,Biao Liu,Jun-Liang Yang,Meng-Qiu Cai J. Appl. Phys. 136, 043107 (2024) Read the article → Calculations for preemptive surface adsorbate drive-off to minimize plasma formation during operation of high-power microwave sources    Y. M. Pokhrel,S. C. Shrestha,Y. Iqbal,S. Portillo,R. P. Joshi J. Appl. Phys. 136, 043303 (2024) Read the article → Plasma refractive index sensor based on MIM waveguide coupled with analogy T-shaped and double-ring resonators    Qin Lu,Tianxiang Guo,Meiqi Wang,Junsen Huang,Jiao Fu,Haifeng Chen,Shaoqing Wang,Xiangtai Liu,Yifan Jia,Lijun Li,Jincheng Zhang,Yue Hao J. Appl. Phys. 136, 043307 (2024) Read the article → Sign reversal and symmetry change of anisotropic magnetoresistance in antiferromagnetic LSMO films    Ruikang Li,Chao Jin,Haili Bai J. Appl. Phys. 136, 043901 (2024) Read the article → Tunable intermediate states for neuromorphic computing with spintronic devices    Shun Kong Cheung,Zhihua Xiao,Jiacheng Liu,Zheyu Ren,Qiming Shao J. Appl. Phys. 136, 043904 (2024) Read the article → Ultrafast green single photon emission from an InGaN quantum dot-in-a-GaN nanowire at room temperature  Swagata Bhunia,Ayan Majumder,Soumyadip Chatterjee,Ritam Sarkar,Dhiman Nag,Kasturi Saha,Suddhasatta Mahapatra,Apurba Laha Appl. Phys. Lett. 125, 044002 (2024) Read the article → Quantum confinement and energy filtering effect enhancing the thermoelectric power factor of InGaAs with buried ErAs nanoparticles  Ting Meng,Xiwen Zhang,Jinshan Yao,Weiwei Zhang,Hongmei Zhong,Hongda Zhu,Yiyuan Zhang,Hui Zhang,Peng Zhang,Hong Lu,Yang Zhao Appl. Phys. Lett. 125, 044003 (2024) Read the article → Effect of structural, magnetic, magnetocaloric, and electrical polarization properties for multiferroic double perovskite Lu2CoCrO6 compound    Soma Chatterjee,Apurba Dutta,I. Das J. Appl. Phys. 136, 044101 (2024) Read the article → Effective optimization of atomic decoration in giant and superstructurally ordered crystals with machine learning  Frank T. Cerasoli,Davide Donadio J. Chem. Phys. 161, 044101 (2024) Read the article → Time-dependent surface-enhanced Raman scattering: A theoretical approach  Giulia Dall'Osto,Stefano Corni J. Chem. Phys. 161, 044103 (2024) Read the article → Time evolution as an optimization problem: The hydrogen atom in strong laser fields in a basis of time-dependent Gaussian wave packets  Simon Elias Schrader,Håkon Emil Kristiansen,Thomas Bondo Pedersen,Simen Kvaal J. Chem. Phys. 161, 044105 (2024) Read the article → Simulating ultrafast transient absorption spectra from first principles using a time-dependent configuration interaction probe  Arshad Mehmood,Myles C. Silfies,Andrew S. Durden,Thomas K. Allison,Benjamin G. Levine J. Chem. Phys. 161, 044107 (2024) Read the article → Harvesting nucleating structures in nanoparticle crystallization: The example of gold, silver, and iron  Arthur France-Lanord,Sarath Menon,Julien Lam J. Chem. Phys. 161, 044108 (2024) Read the article → Event horizon kinetic Monte Carlo  Georgios C. Boulougouris J. Chem. Phys. 161, 044109 (2024) Read the article → Searching for the maximal packing fraction of hard disks confined by a circular cavity through replica exchange/event-chain Monte Carlo  Eduardo Basurto,Peter Gurin,Eckard Specht,Gerardo Odriozola J. Chem. Phys. 161, 044110 (2024) Read the article → Information-theoretical limit on the estimates of dissipation by molecular machines using single-molecule fluorescence resonance energy transfer experiments  Kevin Song,Dmitrii E. Makarov,Etienne Vouga J. Chem. Phys. 161, 044111 (2024) Read the article → Estimating metastable thermodynamic properties by isochoric extrapolation from stable states  Ailo Aasen,Morten Hammer,David Reguera,Øivind Wilhelmsen J. Chem. Phys. 161, 044113 (2024) Read the article → A new parameterization of the DFT/CIS method with applications to core-level spectroscopy  Aniket Mandal,Eric J. Berquist,John M. Herbert J. Chem. Phys. 161, 044114 (2024) Read the article → Extension of the lattice-based aggregation-volume-bias Monte Carlo approach to molecular crystals: Quantitative calculations on the thermodynamic stability of the urea polymorphs  Bin Chen J. Chem. Phys. 161, 044115 (2024) Read the article → Wigner kernels: Body-ordered equivariant machine learning without a basis    Filippo Bigi,Sergey N. Pozdnyakov,Michele Ceriotti J. Chem. Phys. 161, 044116 (2024) Read the article → Theoretical study of electronic structures, magnetic properties, and ultrafast spin manipulation in transition metal adsorbed polycyclic-aromatic-hydrocarbon molecules  Menglin Xie,Shangjie Ma,Weiqi Li,Jie Song,Yongyuan Jiang,Yuhang Jing,Chun Li,Georgios Lefkidis,Wolfgang Hübner,Wei Jin J. Chem. Phys. 161, 044301 (2024) Read the article → The role of intersystem crossing in the reactive collision of S+(4S) with H2    Alexandre Zanchet,Octavio Roncero,Ezman Karabulut,Nicolas Solem,Claire Romanzin,Roland Thissen,Christian Alcaraz J. Chem. Phys. 161, 044302 (2024) Read the article → ClSO and ClSO2 photochemistry: Implications for the Venusian atmosphere  Tarek Trabelsi,Juliette Lipson,Joseph S. Francisco J. Chem. Phys. 161, 044303 (2024) Read the article → Photodissociation spectra of single trapped CaOH+ molecular ions    Zhenlin Wu,Stefan Walser,Verena Podlesnic,Mariano Isaza-Monsalve,Elyas Mattivi,Guanqun Mu,René Nardi,Piotr Gniewek,Michał Tomza,Brandon J. Furey,Philipp Schindler J. Chem. Phys. 161, 044304 (2024) Read the article → Full quantum calculations of the line shape for H2O perturbed by Ar at temperatures from 20 to 300 K  Shijie Chai,Yipeng Yu,Dongzheng Yang,Yanzi Zhou,Daiqian Xie J. Chem. Phys. 161, 044305 (2024) Read the article → Collision of rare-gas atoms on helium nanodroplets: Theoretical evidence for an efficient coagulation of heavy rare-gas atoms  Brendan Fixot,Elsa Louaas,David A. Bonhommeau J. Chem. Phys. 161, 044307 (2024) Read the article → Twins in rotational spectroscopy: Does a rotational spectrum uniquely identify a molecule?  Marcus Schwarting,Nathan A. Seifert,Michael J. Davis,Ben Blaiszik,Ian Foster,Kirill Prozument J. Chem. Phys. 161, 044309 (2024) Read the article → Construction of diabatic potential energy surfaces for the SiH2+ system and dynamics studies of the Si+(2P1/2, 3/2) + H2 reaction  Wentao Li,Yongping Liang,Xianghong Niu,Di He,Wei Xing,Yong Zhang J. Chem. Phys. 161, 044310 (2024) Read the article → Tracking ultrafast non-adiabatic dissociation dynamics of the deuterated water dication molecule  W. Iskandar,T. N. Rescigno,A. E. Orel,K. A. Larsen,T. Severt,Z. L. Streeter,B. Jochim,B. Griffin,D. Call,V. Davis,C. W. McCurdy,R. R. Lucchese,J. B. Williams,I. Ben-Itzhak,D. S. Slaughter,T. Weber J. Chem. Phys. 161, 044311 (2024) Read the article → Structure and fragmentation of doubly ionized HNCS    Måns Wallner,Emelie Olsson,Veronica Ideböhn,Marco Parriani,Richard J. Squibb,Sven Lundberg,Daniel Cole,Stefano Falcinelli,Stefano Stranges,Bruno Brunetti,John M. Dyke,Gunnar Nyman,John H. D. Eland,Majdi Hochlaf,Raimund Feifel J. Chem. Phys. 161, 044313 (2024) Read the article → Two liquid states of distinguishable helium-4: The existence of another non-superfluid frozen by heating  Momoko Tsujimoto,Kenichi Kinugawa J. Chem. Phys. 161, 044501 (2024) Read the article → Unusual dynamics of tetrahedral liquids caused by the competition between dynamic heterogeneity and structural heterogeneity  Shao-Chun Lee,Y Z J. Chem. Phys. 161, 044502 (2024) Read the article → Crystallization and the liquid–liquid critical point in nonbonded modified-WAC models  Erik Lascaris,Francesca Marchese,Nicole Gaspar J. Chem. Phys. 161, 044503 (2024) Read the article → Accuracy limit of non-polarizable four-point water models: TIP4P/2005 vs OPC. Should water models reproduce the experimental dielectric constant?  L. F. Sedano,S. Blazquez,C. Vega J. Chem. Phys. 161, 044505 (2024) Read the article → Substantial breakdown of the hydrogen-bonding network, local density inhomogeneities and fluid-liquid structural transitions in supercritical octanol-1: A molecular dynamics investigation  Ioannis Skarmoutsos J. Chem. Phys. 161, 044506 (2024) Read the article → Laser pulse induced second- and third-harmonic generation of gold nanorods with real-time time-dependent density functional tight binding (RT-TDDFTB) method  Sajal Kumar Giri,George C. Schatz J. Chem. Phys. 161, 044703 (2024) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 AIP Publishing. 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