Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert August 2023 Quantum Chemistry MY SETTINGS > Numerical simulations of musical instruments  Nicholas Giordano J Acoust Soc Am 154, R3–R4 (2023) Read the article → Microwave-induced intersubband scattering and magneto-oscillation phenomena in an inhomogeneous 2D electron gas on liquid helium  Yu. P. Monarkha Low Temperature Physics 49, 942–954 (2023) Read the article → Physical modeling of tsunami waves in the NRU MGSU  Roman Gusarov,Izmail Kantarzhi AIP Conference Proceedings 2791, 030007 (2023) Read the article → A multi-stage, first-order phase transition in LaFe11.8Si1.2: Interplay between the structural, magnetic, and electronic degrees of freedom  K. P. Skokov,A. Y. Karpenkov,D. Y. Karpenkov,I. A. Radulov,D. Günzing,B. Eggert,A. Rogalev,F. Wilhelm,J. Liu,Y. Shao,K. Ollefs,M. E. Gruner,H. Wende,O. Gutfleisch Applied Physics Reviews 10, 031408 (2023) Read the article → Robust relativistic many-body Green's function based approaches for assessing core ionized and excited states    Max Kehry,Wim Klopper,Christof Holzer J. Chem. Phys. 159, 044116 (2023) Read the article → Benchmarking of different optimizers in the variational quantum algorithms for applications in quantum chemistry  Harshdeep Singh,Sonjoy Majumder,Sabyashachi Mishra J. Chem. Phys. 159, 044117 (2023) Read the article → Evaluation of the MACE force field architecture: From medicinal chemistry to materials science    Dávid Péter Kovács,Ilyes Batatia,Eszter Sára Arany,Gábor Csányi J. Chem. Phys. 159, 044118 (2023) Read the article → Classical and quantum trial wave functions in auxiliary-field quantum Monte Carlo applied to oxygen allotropes and a CuBr2 model system  Maximilian Amsler,Peter Deglmann,Matthias Degroote,Michael P. Kaicher,Matthew Kiser,Michael Kühn,Chandan Kumar,Andreas Maier,Georgy Samsonidze,Anna Schroeder,Michael Streif,Davide Vodola,Christopher Wever,QUTAC Material Science Working Group J. Chem. Phys. 159, 044119 (2023) Read the article → Combining fragmentation method and high-performance computing: Geometry optimization and vibrational spectra of proteins  Nityananda Sahu,Subodh S. Khire,Shridhar R. Gadre J. Chem. Phys. 159, 044309 (2023) Read the article → Transferability evaluation of the deep potential model for simulating water-graphene confined system  Dongfei Liu,Jianzhong Wu,Diannan Lu J. Chem. Phys. 159, 044712 (2023) Read the article → Dirac cones in bipartite square–octagon lattice: A theoretical approach  Junwei He,Zhirong Liu J. Chem. Phys. 159, 044713 (2023) Read the article → Superconductivity determined by the S–H framework in CH4-inserted S–H framework hydrides under high pressures  Shunwei Yao,Wenjing Hu,Ben Wang,Lin Peng,Tingting Shi,Xiaolin Liu,Jing Chen,Jia Lin,Dao-Xin Yao,Xianfeng Chen J. Chem. Phys. 159, 044714 (2023) Read the article → Raising TC of ferromagnetic semiconductors through doping control: The case of GaMnAs  Mu Lan,Rong Wang,Yu Song,Su-Huai Wei Journal of Applied Physics 134, 045703 (2023) Read the article → Native Pb vacancy defects induced p-type characteristic in epitaxial monolayer PbSe  Qiwei Tian,Ping Li,Li Zhang,Yuan Tian,Long-Jing Yin,Lijie Zhang,Zhihui Qin Appl. Phys. Lett. 123, 051903 (2023) Read the article → Suppressing laves phase and overcoming magnetic properties tradeoff in nanostructured (Ce,La,Y)–Fe–B alloys via Ge substitution  Bang Zhou,Wei Li,Lin Wen,Chengyuan Xu,Xuefeng Liao,Jinbo Wei,Yu Pan,Xiaolian Liu,Song Fu,Lizhong Zhao,Hongya Yu,Xichun Zhong,Xuefeng Zhang,Zhongwu Liu Appl. Phys. Lett. 123, 051908 (2023) Read the article → Surface phonon localization and heat flux regulation in nanophononic metamaterials  Jian Zhang,Haochun Zhang,Shuai Chen,Gang Zhang Appl. Phys. Lett. 123, 052202 (2023) Read the article → Rapid acquisition of liquid thermophysical properties from pure metals to quaternary alloys by proposing a machine learning strategy  R. L. Xiao,K. L. Liu,Y. Ruan,B. Wei Appl. Phys. Lett. 123, 052204 (2023) Read the article → Layer- and barrier-dependent spin filtering effect and high tunnel magnetoresistance in FeCl2 based van der Waals junctions  Lei Hu,Jiangchao Han,Guoying Gao Appl. Phys. Lett. 123, 052401 (2023) Read the article → Nodal-line symmetry breaking induced colossal anomalous Hall and Nernst effects in Cu2CoSn Heusler compound  Gaurav K. Shukla,Ujjawal Modanwal,Sanjay Singh Appl. Phys. Lett. 123, 052402 (2023) Read the article → Tunable d0 magnetism of hexagonal boron nitride introduced through an adjacent doping strategy  Boyu Wang,Jing Ning,Jincheng Zhang,Dong Wang,Chi Zhang,Yue Hao Appl. Phys. Lett. 123, 052403 (2023) Read the article → The coupling between the interlayer magnetic order and Davydov splitting modes in few-layer CrI3  Xiaohua Wu,Yujun Zhang,Qiaoming Wang,Gaomin Li,Shenghai Pei,Shoujing Chen,Junyang Chen,Yue Zhao,Mingyuan Huang Appl. Phys. Lett. 123, 052406 (2023) Read the article → Magnetic quadratic nodal line with spin–orbital coupling in CrSb  A. Junxiang Wu,B. Zeying Zhang,C. Jian Liu,D. Xiaohong Shao Appl. Phys. Lett. 123, 052407 (2023) Read the article → In-plane ferroelectric monolayer TlNbX4O and its application in bulk photovoltaic effect  Shiying Shen,Haoqiang Ai,Yandong Ma,Haoyun Bai,Xuejian Du,Feifei Li,Hui Pan Appl. Phys. Lett. 123, 052901 (2023) Read the article → Intrinsic multiferroicity and magnetoelectric coupling in VSI2 monolayer  Dong Li,Pengyu Liu,Ruiman He,Yihang Bai,Chang Liu,Bing Wang,Guanwei Jia Appl. Phys. Lett. 123, 052902 (2023) Read the article → Observation of defect density dependent elastic modulus of graphene  Hu Li,Emel Gürbüz,Soumyajyoti Haldar,Tanveer Hussain,Xiaoxiao Zheng,Xiaoling Ye,Sylvester Wambua Makumi,Tianbo Duan,Syed Hassan Mujtaba Jafri,Lakshya Daukiya,Laurent Simon,Amir Karton,Biplab Sanyal,Klaus Leifer Appl. Phys. Lett. 123, 053102 (2023) Read the article → Study of the structure, structural transition, interface model, and magnetic moments of CrN grown on MgO(001) by molecular beam epitaxy  Khan Alam,Rodrigo Ponce-Pérez,Kai Sun,Andrew Foley,Noboru Takeuchi,Arthur R. Smith Journal of Vacuum Science & Technology A 41, 053411 (2023) Read the article → Neutral-to-ionic photoinduced phase transition of tetrathiafulvalene-p-chloranil by electronic and vibrational excitation: A real-time nuclear–electronic dynamics simulation study  Tatsuki Hanada,Hiroki Uratani,Hiromi Nakai J. Chem. Phys. 159, 054101 (2023) Read the article → A generalized Kirkwood implicit solvent for the polarizable AMOEBA protein model  Rae A. Corrigan,Andrew C. Thiel,Jack R. Lynn,Thomas L. Casavant,Pengyu Ren,Jay W. Ponder,Michael J. Schnieders J. Chem. Phys. 159, 054102 (2023) Read the article → Uncoupling system and environment simulation cells for fast-scaling modeling of complex continuum embeddings  G. Medrano,E. Bainglass,O. Andreussi J. Chem. Phys. 159, 054103 (2023) Read the article → Δ-Learning applied to coarse-grained homogeneous liquids  Aditi Khot,Brett M. Savoie J. Chem. Phys. 159, 054104 (2023) Read the article → Theoretical examination of QED Hamiltonian in relativistic molecular orbital theory  Nobuki Inoue,Yoshihiro Watanabe,Haruyuki Nakano J. Chem. Phys. 159, 054105 (2023) Read the article → Exchange correlation potentials from full configuration interaction in a Slater orbital basis  Soumi Tribedi,Duy-Khoi Dang,Bikash Kanungo,Vikram Gavini,Paul M. Zimmerman J. Chem. Phys. 159, 054106 (2023) Read the article → Bridging semiempirical and ab initio QM/MM potentials by Gaussian process regression and its sparse variants for free energy simulation  Ryan Snyder,Bryant Kim,Xiaoliang Pan,Yihan Shao,Jingzhi Pu J. Chem. Phys. 159, 054107 (2023) Read the article → Molecular hydrodynamic theory of the velocity autocorrelation function    S. L. Seyler,C. E. Seyler J. Chem. Phys. 159, 054108 (2023) Read the article → Clusters and bulky Lewis acid protected complexes with planar hexacoordinate beryllium and magnesium  Gai-ru Yan,Yu-qian Liu,Xin-bo Liu,Meng-hui Wang,Zhong-hua Cui,Sudip Pan J. Chem. Phys. 159, 054301 (2023) Read the article → Electric dipole flip in a quadrupolar molecule with broken symmetry upon excited state absorption  Anatoly I. Ivanov J. Chem. Phys. 159, 054302 (2023) Read the article → Hyper Rayleigh scattering from DNA nucleotides in aqueous solution  Christian Jonin,Maksymilian Dereniowski,Estelle Salmon,Csilla Gergely,Katarzyna Matczyszyn,Pierre-François Brevet J. Chem. Phys. 159, 054303 (2023) Read the article → Revealing complex relaxation behavior of monohydroxy alcohols in a series of octanol isomers    Till Böhmer,Timo Richter,Jan Philipp Gabriel,Rolf Zeißler,Peter Weigl,Florian Pabst,Thomas Blochowicz J. Chem. Phys. 159, 054501 (2023) Read the article → Melting curves of ice polymorphs in the vicinity of the liquid–liquid critical point  Pablo M. Piaggi,Thomas E. Gartner, III,Roberto Car,Pablo G. Debenedetti J. Chem. Phys. 159, 054502 (2023) Read the article → Entropy of different phases formed by soft rods  Jayeeta Chattopadhyay,Shiang-Tai Lin,Prabal K. Maiti J. Chem. Phys. 159, 054503 (2023) Read the article → Quantum dynamics of the internal motion of biphenyl-based molecular junctions  Edith Leal-Sánchez,Jesús Hernández-Trujillo J. Chem. Phys. 159, 054702 (2023) Read the article → DeePMD-kit v2: A software package for deep potential models    Jinzhe Zeng,Duo Zhang,Denghui Lu,Pinghui Mo,Zeyu Li,Yixiao Chen,Marián Rynik,Li'ang Huang,Ziyao Li,Shaochen Shi,Yingze Wang,Haotian Ye,Ping Tuo,Jiabin Yang,Ye Ding,Yifan Li,Davide Tisi,Qiyu Zeng,Han Bao,Yu Xia,Jiameng Huang,Koki Muraoka,Yibo Wang,Junhan Chang,Fengbo Yuan,Sigbjørn Løland Bore,Chun Cai,Yinnian Lin,Bo Wang,Jiayan Xu,Jia-Xin Zhu,Chenxing Luo,Yuzhi Zhang,Rhys E. A. Goodall,Wenshuo Liang,Anurag Kumar Singh,Sikai Yao,Jingchao Zhang,Renata Wentzcovitch,Jiequn Han,Jie Liu,Weile Jia,Darrin M. York,Weinan E,Roberto Car,Linfeng Zhang,Han Wang J. Chem. Phys. 159, 054801 (2023) Read the article → MBX: A many-body energy and force calculator for data-driven many-body simulations  Marc Riera,Christopher Knight,Ethan F. Bull-Vulpe,Xuanyu Zhu,Henry Agnew,Daniel G. A. Smith,Andrew C. Simmonett,Francesco Paesani J. Chem. Phys. 159, 054802 (2023) Read the article → Diffusion coefficients of linear trimer particles    Anton Lüders,Bastian Heß,Peter Nielaba J. Chem. Phys. 159, 054901 (2023) Read the article → Competition between full slip and twinning in BCC-Fe: Effect of preloaded stress and temperature  J. Veerababu,A. Nagesha Journal of Applied Physics 134, 055102 (2023) Read the article → Effective modulation of lattice thermal conductivity in monolayer AlP3 by biaxial strain and external electric field  Wentao Li,Weiwei Hou Journal of Applied Physics 134, 055104 (2023) Read the article → Photo-excited charge carrier lifetime enhanced by slow cation molecular dynamics in lead iodide perovskite FAPbI3  M. Hiraishi,A. Koda,H. Okabe,R. Kadono,K. A. Dagnall,J. J. Choi,S.-H. Lee Journal of Applied Physics 134, 055106 (2023) Read the article → Triggering dynamics of acetylene topochemical polymerization    Xingyu Tang,Xiao Dong,Chunfang Zhang,Kuo Li,Haiyan Zheng,Ho-kwang Mao Matter and Radiation at Extremes 8, 058402 (2023) Read the article → Overcoming the compensation of acceptors in GaN:Mg by defect complex formation    Zijuan Xie,John Buckeridge,C. Richard A. Catlow,Anping Zhang,Thomas W. Keal,Paul Sherwood,You Lu,Scott M. Woodley,Alexey A. Sokol APL Mater 11, 080701 (2023) Read the article → An overview of the spin dynamics of antiferromagnetic Mn5Si3    N. Biniskos,F. J. dos Santos,M. dos Santos Dias,S. Raymond,K. Schmalzl,P. Steffens,J. Persson,N. Marzari,S. Blügel,S. Lounis,T. Brückel APL Mater 11, 081103 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 AIP Publishing. 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