Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert May 2024 Quantum Chemistry MY SETTINGS > Superior optical gain in zinc selenide colloidal nanocrystals induced by Coulomb-correlated electron–hole plasma  Zhigao Huang,Hanchen Shen,Yiming Wu,Yuting Wu,Weigao Xu,Xie Zhang,Yue Wang Appl. Phys. Rev. 11, 021419 (2024) Read the article → Role of tin clustering in band structure and thermodynamic stability of GeSn by atomistic modeling  Sengunthar Karthikeyan,Mantu K. Hudait J. Vac. Sci. Technol. B 42, 032211 (2024) Read the article → Effects of working pressure during magnetron sputtering on thermoelectric performance of flexible p-type Bi0.5Sb1.5Te3 thin films  Ding Hu,Shaojun Liang,Yichun He,Rensheng Zhang,Song Yue J. Vac. Sci. Technol. B 42, 032212 (2024) Read the article → Effects of graphene doping and gas adsorption on the peak positions of graphene plasmon resonance and adsorbate infrared absorption  Jongpil Ye J. Vac. Sci. Technol. B 42, 032803 (2024) Read the article → Identifying protein conformational states in the Protein Data Bank: Toward unlocking the potential of integrative dynamics studies    Joseph I. J. Ellaway,Stephen Anyango,Sreenath Nair,Hossam A. Zaki,Nurul Nadzirin,Harold R. Powell,Aleksandras Gutmanas,Mihaly Varadi,Sameer Velankar Struct. Dyn. 11, 034701 (2024) Read the article → In situ electric-field control of ferromagnetic resonance in the low-loss organic-based ferrimagnet V[TCNE]x∼2    Seth W. Kurfman,Andrew Franson,Piyush Shah,Yueguang Shi,Hil Fung Harry Cheung,Katherine E. Nygren,Mitchell Swyt,Kristen S. Buchanan,Gregory D. Fuchs,Michael E. Flatté,Gopalan Srinivasan,Michael Page,Ezekiel Johnston-Halperin APL Mater. 12, 051115 (2024) Read the article → Features of the contact angle hysteresis at the nanoscale: A molecular dynamics insight  Viktor Mandrolko,Guillaume Castanet,Sergii Burian,Yaroslav Grosu,Liudmyla Klochko,David Lacroix,Mykola Isaiev Physics of Fluids 36, 052012 (2024) Read the article → Suppressing electron disorder-induced heating of ultracold neutral plasma via optical lattice    Haibo Wang,Zonglin Yao,Haoyu Huang,Jianing Sun,Fuyang Zhou,Yong Wu,Jianguo Wang,Xiangjun Chen Phys. Plasmas 31, 052114 (2024) Read the article → Linear stability analysis of the electrostatic drift wave in the electron thermal internal transport barrier in EAST    Jie Wang,Yuefeng Qiu,Shaojie Wang Phys. Plasmas 31, 052115 (2024) Read the article → A DFT study of structural, electrical, and thermodynamical properties of Sc, Ti, V doped ring Beryllium Oxide (BeO)n (n = 3–5) nanoclusters    Aoly Ur Rahman,D. M. Saaduzzaman,Syed Mahedi Hasan,Md. Kabir Uddin Sikder AIP Advances 14, 055015 (2024) Read the article → First-principles study of adsorption, dissociation, and diffusion of hydrogen on α-U (110) surface    Zihan Xu,Chenglong Qin,Yushu Yu,Gang Jiang,Liang Zhao AIP Advances 14, 055114 (2024) Read the article → Effects of convex surface roughness on heterogeneous ice nucleation    Yixiang Wang,Jingwen Mo,Shuang Luo,Yu Zhang,Baoling Huang,Zhigang Li AIP Advances 14, 055214 (2024) Read the article → Exploring the effective P-type dopants in two-dimensional Ga2O3 by first-principles calculations    H. Zeng,C. Ma,M. Wu AIP Advances 14, 055221 (2024) Read the article → Analytical solution to a coupled system including tuned liquid damper and single degree of freedom under free vibration with modal decomposition method  Mahdiyar Khanpour,Abdolmajid Mohammadian,Hamidreza Shirkhani,Reza Kianoush Physics of Fluids 36, 057128 (2024) Read the article → Quantification of chirality based on electric toroidal monopole  A. Inda,R. Oiwa,S. Hayami,H. M. Yamamoto,H. Kusunose J. Chem. Phys. 160, 184117 (2024) Read the article → Avoiding pitfalls in molecular simulation of vapor sorption: Example of propane and isobutane in metal–organic frameworks for adsorption cooling applications  Filip Formalik,Haoyuan Chen,Randall Q. Snurr J. Chem. Phys. 160, 184118 (2024) Read the article → Dielectric response of metal–organic frameworks as a function of confined guest species investigated by molecular dynamics simulations  Babak Farhadi Jahromi,Rochus Schmid J. Chem. Phys. 160, 184119 (2024) Read the article → Quantum study of the photodissociation in full-dimensional neural network potential energy surfaces    Pablo del Mazo-Sevillano,Alfredo Aguado,Javier R. Goicoechea,Octavio Roncero J. Chem. Phys. 160, 184307 (2024) Read the article → BeM(CO)3− (M = Co, Rh, Ir) and BeM(CO)3 (M = Ni, Pd, Pt): Triply bonded terminal beryllium in zero oxidation state  Yu-qian Liu,Amlan J. Kalita,Hui-yu Zhang,Li-juan Cui,Bing Yan,Ankur K. Guha,Zhong-hua Cui,Sudip Pan J. Chem. Phys. 160, 184308 (2024) Read the article → Ab initio spectroscopy and thermochemistry of the platinum hydride ions, PtH+ and PtH−  Karl K. Irikura J. Chem. Phys. 160, 184309 (2024) Read the article → Hydrogen passivation of acceptor defects in delafossite CuMO2 (M = Al, Ga, In): Insights for enhanced p-type conductivity    Aroon Ananchuensook,Intuon Chatratin,Anderson Janotti,Teeraphat Watcharatharapong,Jiraroj T-Thienprasert,Adisak Boonchun,Sirichok Jungthawan,Pakpoom Reunchan J. Appl. Phys. 135, 185705 (2024) Read the article → Comment on "Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory" [J. Chem. Phys. 159, 054105 (2023)]  Wenjian Liu J. Chem. Phys. 160, 187101 (2024) Read the article → Response to "Comment on 'Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory'" [J. Chem. Phys. 160, 187101 (2024)]  Nobuki Inoue,Yoshihiro Watanabe,Haruyuki Nakano J. Chem. Phys. 160, 187102 (2024) Read the article → Isotope effect on the anomalies of water: A corresponding states analysis  Frédéric Caupin,Pierre Ragueneau,Bruno Issenmann J. Chem. Phys. 160, 191102 (2024) Read the article → Modification of transition pathways in polarized resonance Raman spectroscopy for carbon nanotubes by highly confined near-field light    Yuto Fujita,Norihiko Hayazawa,Maria Vanessa Balois-Oguchi,Takuo Tanaka,Tomoko K. Shimizu J. Appl. Phys. 135, 193101 (2024) Read the article → Enhanced second-order nonlinear susceptibility in type-II asymmetric quantum well structures    Stephen T. Schaefer,Zheng Ju,Xiaoyang Liu,Xin Qi,Jacob Khurgin,Yong-Hang Zhang J. Appl. Phys. 135, 193105 (2024) Read the article → Crystal orientation control of a-plane AlN films on r-plane sapphire fabricated by sputtering and high-temperature annealing    Yuki Ogawa,Ryota Akaike,Jiei Hayama,Kenjiro Uesugi,Kanako Shojiki,Toru Akiyama,Takao Nakamura,Hideto Miyake J. Appl. Phys. 135, 193106 (2024) Read the article → Semiclassical analytic theory of electronic energy transfer in 3D atomic collisions  I. V. Adamovich,J. W. Rich J. Chem. Phys. 160, 194101 (2024) Read the article → Acetonitrile real gas phase behavior from quasi-ideal gas to nanodroplets: A microscopical view  José M. Martínez,Jorge Hernández-Cobos,Rafael R. Pappalardo,Enrique Sánchez Marcos J. Chem. Phys. 160, 194102 (2024) Read the article → FROG: Exploiting all-atom molecular dynamics trajectories to calculate linear and non-linear optical responses of molecular liquids within Dalton's QM/MM polarizable embedding scheme  Guillaume Le Breton,Oriane Bonhomme,Emmanuel Benichou,Claire Loison J. Chem. Phys. 160, 194103 (2024) Read the article → High-temperature dielectric with excellent capacitive performance enabled by rationally designed traps in blends    Zhonghua Zhao,Shuo Zhang,Mingru Li,Yang Feng,Liuqing Yang,Shengtao Li J. Appl. Phys. 135, 194103 (2024) Read the article → X marks the spot: Accurate energies from intersecting extrapolations of continuum quantum Monte Carlo data    Seyed Mohammadreza Hosseini,Ali Alavi,Pablo López Ríos J. Chem. Phys. 160, 194104 (2024) Read the article → Quasi-degenerate extension of local N-electron valence state perturbation theory with pair-natural orbital method based on localized virtual molecular orbitals  Manami Hayashi,Masaaki Saitow,Kazuma Uemura,Takeshi Yanai J. Chem. Phys. 160, 194105 (2024) Read the article → Millimeter-wave and high-resolution infrared spectroscopy of the low-lying vibrational states of pyridazine isotopologues  Brian J. Esselman,Maria A. Zdanovskaia,Brent K. Amberger,Joshua D. Shutter,Andrew N. Owen,Brant E. Billinghurst,Jianbao Zhao,Zbigniew Kisiel,R. Claude Woods,Robert J. McMahon J. Chem. Phys. 160, 194301 (2024) Read the article → Terahertz fingerprint reveals the effect of alcohols on sodium ions hydration shell  Yuyue Yan,Ligang Chen,Jiaqi Zhang,Guanhua Ren,Lu Zhou,Liyuan Liu,Xueqian Zhang,Chunmei Ouyang,Huabin Wang,Jiaguang Han J. Chem. Phys. 160, 194303 (2024) Read the article → Investigation of ultrafast intermediate states during singlet fission in lycopene H-aggregate using femtosecond stimulated Raman spectroscopy  Bo Peng,Ziyu Wang,Jiaming Jiang,Yifan Huang,Weimin Liu J. Chem. Phys. 160, 194304 (2024) Read the article → The impact of alcohol and ammonium fluoride on pressure-induced amorphization of cubic structure I clathrate hydrates    Lilli-Ruth Fidler,Paul Posch,Johannes Klocker,Thomas S. Hofer,Thomas Loerting J. Chem. Phys. 160, 194504 (2024) Read the article → Does the ionic distribution in the electrical double layer modify second harmonic scattering?    Bingxin Chu,Sylvie Roke,Arianna Marchioro J. Chem. Phys. 160, 194702 (2024) Read the article → Hydrodynamic slip characteristics of shear-driven water flow in nanoscale carbon slits  Abdul Aziz Shuvo,Luis E. Paniagua-Guerra,Xiang Yang,Bladimir Ramos-Alvarado J. Chem. Phys. 160, 194704 (2024) Read the article → The initial sticking of high velocity water onto graphite under non-equilibrium supersonic flow conditions  Kevin D. Gibson,Yuheng Luo,Christopher Kang,Rui Sun,Steven J. Sibener J. Chem. Phys. 160, 194705 (2024) Read the article → Shaping membrane vesicles by adsorption of hinge-like nanoparticles  Bing Li,Steven M. Abel J. Chem. Phys. 160, 194901 (2024) Read the article → Experimental and theoretical studies on the compatibility of DNTF and typical hydrocarbon polymer binders  Liang Zhang,Xiaoyan Ma,Xiaofeng Wang,Hai Nan,Jun Tao,Guotao Niu,Fan Jiang J. Chem. Phys. 160, 194903 (2024) Read the article → Two co-existing and opposing mechanisms of proton transfer in one-dimensional open-end water chains  Xinrui Yang,Famin Yu,Lu Wang,Rui Liu,Yue Xin,Rui Li,Yulei Shi,Zhigang Wang J. Chem. Phys. 160, 194904 (2024) Read the article → Enhancing surface strength of tungsten by gradient nano-grained structure    Daqian Xu,Zhifeng Huang,Like Xu,Guanchao Yin,Yaojun Lin,Qiang Shen,Fei Chen J. Appl. Phys. 135, 195101 (2024) Read the article → Defect dynamics in the presence of excess energetic carriers and high electric fields in wide-gap semiconductors    Andrew O'Hara,Ronald D. Schrimpf,Daniel M. Fleetwood,Sokrates T. Pantelides J. Appl. Phys. 135, 195701 (2024) Read the article → Perspective on electrically active defects in from deep-level transient spectroscopy and first-principles calculations    Amanda Langørgen,Lasse Vines,Ymir Kalmann Frodason J. Appl. Phys. 135, 195702 (2024) Read the article → Impurities in 4H silicon carbide: Site preference, lattice distortion, solubility, and charge transition levels    Yuanchao Huang,Rong Wang,Deren Yang,Xiaodong Pi J. Appl. Phys. 135, 195703 (2024) Read the article → Combining computational screening and machine learning to explore MOFs and COFs for methane purification    Hasan Can Gulbalkan,Alper Uzun,Seda Keskin Appl. Phys. Lett. 124, 200501 (2024) Read the article → Using machine learning to explore the full potential of porous materials  Advanced tools can help sift through nearly endless combinations to find materials with desired properties. Avery Thompson Scilight 2024, 201101 (2024) Read the article → Anomalous exchange bias behavior of NiFe/NiO bilayers induced by high-energy Xe+ ion irradiation  Yan Zhang,Bingsheng Li,Jun Li,Yong Wang,Yong Ren,Bo Dai Appl. Phys. Lett. 124, 202401 (2024) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 AIP Publishing. 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