Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert September 2023 Quantum Chemistry MY SETTINGS > Treating disorder in introductory solid state physics  Dunkan Martínez,Yuriko Baba,Francisco Domínguez-Adame Am. J. Phys. 91, 812–818 (2023) Read the article → On numerical solutions of the time-dependent Schrödinger equation  Wytse van Dijk Am. J. Phys. 91, 826–839 (2023) Read the article → Comprehensive interpretations of thermodynamic and kinetic effects on the phase fractions in Hf1-xZrxO2 by first principle calculations  Kun Hee Ye,In Won Yeu,Gyuseung Han,Taeyoung Jeong,Seungjae Yoon,Dohyun Kim,Cheol Seong Hwang,Jung-Hae Choi Appl. Phys. Rev. 10, 031419 (2023) Read the article → Enhancing the reactivity of clean, defect-free epitaxial graphene by the substrate—Experiment and theory  T. Stach,A. Seif,A. Ambrosetti,P. L. Silvestrelli,U. Burghaus J. Vac. Sci. Technol. A 41, 062201 (2023) Read the article → Effect of data preprocessing and machine learning hyperparameters on mass spectrometry imaging models    Wil Gardner,David A. Winkler,David L. J. Alexander,Davide Ballabio,Benjamin W. Muir,Paul J. Pigram J. Vac. Sci. Technol. A 41, 063204 (2023) Read the article → Pressure-induced evolution of stoichiometries and electronic structures of host–guest Na–B compounds    Zixuan Guo,Xing Li,Aitor Bergara,Shicong Ding,Xiaohua Zhang,Guochun Yang Matter Radiat. Extremes 8, 068401 (2023) Read the article → An integrable model of a planar tri-atomic molecule  Toshihiro Iwai J. Math. Phys. 64, 092104 (2023) Read the article → Quasi-periodic solutions for quintic completely resonant derivative beam equations on  Chuanfang Ge,Jiansheng Geng J. Math. Phys. 64, 092702 (2023) Read the article → Shock waves in strongly coupled one-dimensional dusty plasmas under Yukawa interactions  Lin Wei,Yi Peng,Yang-Yang Yang,Lei Yang,Wen-Shan Duan Phys. Plasmas 30, 093701 (2023) Read the article → Discharge characteristics of an atmospheric pulsed microwave Ar/CF4 plasma jet    Longzhen Wang,Changhong Liu,Jie Wu,Xiaoyu Hu,Sile Chen,Tao Cheng,Haoran Lu,Zhaoquan Chen AIP Advances 13, 095023 (2023) Read the article → Mass-selected ion–molecule cluster beam apparatus for ultrafast photofragmentation studies  Xiaojun Wang,Mahmudul Hasan,Lin Fan,Yibo Wang,Hui Li,Daniel S. Slaughter,Martin Centurion Rev. Sci. Instrum. 94, 095111 (2023) Read the article → Dynamics of molecular collisions in air and its mean free path    Dimitrios G. Tsalikis,Vlasis G. Mavrantzas,Sotiris E. Pratsinis Physics of Fluids 35, 097131 (2023) Read the article → Thermodynamic and kinetic modeling of electrocatalytic reactions using a first-principles approach  Vasanthapandiyan M,Shagun Singh,Fernanda Bononi,Oliviero Andreussi,Naiwrit Karmodak J. Chem. Phys. 159, 111001 (2023) Read the article → A new method for reactive constant pH simulations  Yan Levin,Amin Bakhshandeh J. Chem. Phys. 159, 111101 (2023) Read the article → Density functional applications of jellium with a local gap model correlation energy functional  Subrata Jana,Lucian A. Constantin,Prasanjit Samal J. Chem. Phys. 159, 114109 (2023) Read the article → Neutral gas pressure dependence of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations  Zhibo Liu,Mrittika Roy,Nathan J. DeYonker,Ranganathan Gopalakrishnan J. Chem. Phys. 159, 114111 (2023) Read the article → An algorithm to find the optimal oriented external electrostatic field for annihilating a reaction barrier in a polarizable molecular system    Josep Maria Bofill,Marco Severi,Wolfgang Quapp,Jordi Ribas-Ariño,Ibério de P. R. Moreira,Guillermo Albareda J. Chem. Phys. 159, 114112 (2023) Read the article → Accurate and efficient calculations of Hellmann–Feynman forces for quantum computation  Juntao Lai,Yi Fan,Qiang Fu,Zhenyu Li,Jinlong Yang J. Chem. Phys. 159, 114113 (2023) Read the article → Development of zero-noise extrapolated projective quantum algorithm for accurate evaluation of molecular energetics in noisy quantum devices  Sonaldeep Halder,Chinmay Shrikhande,Rahul Maitra J. Chem. Phys. 159, 114115 (2023) Read the article → Reproducibility of density functional approximations: How new functionals should be reported  Susi Lehtola,Miguel A. L. Marques J. Chem. Phys. 159, 114116 (2023) Read the article → An embedded cluster CASPT2 study of the Ce:YVO4 spectrum  Ernst D. Larsson,Valera Veryazov J. Chem. Phys. 159, 114117 (2023) Read the article → Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state  Fernando A. Reboredo,Paul R. C. Kent,Jaron T. Krogel J. Chem. Phys. 159, 114118 (2023) Read the article → Relativistic resolution-of-the-identity with Cholesky integral decomposition  Samragni Banerjee,Tianyuan Zhang,Kenneth G. Dyall,Xiaosong Li J. Chem. Phys. 159, 114119 (2023) Read the article → Surface hopping, electron translation factors, electron rotation factors, momentum conservation, and size consistency  Vishikh Athavale,Xuezhi Bian,Zhen Tao,Yanze Wu,Tian Qiu,Jonathan Rawlinson,Robert G. Littlejohn,Joseph E. Subotnik J. Chem. Phys. 159, 114120 (2023) Read the article → Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor  Abdallah Ammar,Anthony Scemama,Emmanuel Giner J. Chem. Phys. 159, 114121 (2023) Read the article → Coordination-induced bond weakening in NiC3: An experimental and theoretical investigation  Zhiling Liu,Yonghong Yan,Yufeng Yang,Fuqiang Zhang,Jianfeng Jia,Ya Li J. Chem. Phys. 159, 114304 (2023) Read the article → Theory of all-coupling angulon for molecules rotating in many-body environment  Yi-Yan Liu,Yu Cui,Xiao-Zhe Zhang,Ran-Bo Yang,Zhi-Qing Li,Zi-Wu Wang J. Chem. Phys. 159, 114305 (2023) Read the article → Chiral molecule candidates for trapped ion spectroscopy by ab initio calculations: From state preparation to parity violation    Arie Landau,Eduardus,Doron Behar,Eliana Ruth Wallach,Lukáš F. Pašteka,Shirin Faraji,Anastasia Borschevsky,Yuval Shagam J. Chem. Phys. 159, 114307 (2023) Read the article → Mass dipole contribution to the isotopic Soret effect in molecular mixtures    Oliver R. Gittus,Fernando Bresme J. Chem. Phys. 159, 114503 (2023) Read the article → Front propagation in ultrastable glasses is dynamically heterogeneous  Cecilia Herrero,Mark D. Ediger,Ludovic Berthier J. Chem. Phys. 159, 114504 (2023) Read the article → Angle-dependent integral equation theory improves results of thermodynamics and structure of rose water model  Peter Ogrin,Tomaz Urbic J. Chem. Phys. 159, 114505 (2023) Read the article → Multiscale computational framework to investigate integrin mechanosensing and cell adhesion  Andre R. Montes,Gabriela Gutierrez,Adrian Buganza Tepole,Mohammad R. K. Mofrad J. Appl. Phys. 134, 114702 (2023) Read the article → Multi-particle collision dynamics for a coarse-grained model of soft colloids applied to ring polymers    Lisa Sappl,Christos N. Likos,Andreas Zöttl J. Chem. Phys. 159, 114904 (2023) Read the article → Atomistic models of In and Ga diffusion in Cu(In,Ga)Se2  Aaron S. Gehrke,David E. Sommer,Scott T. Dunham J. Appl. Phys. 134, 115002 (2023) Read the article → Phase transitions of carbon nanotube bundles under non-proportional triaxial compressions  Yaomin Li,Bin Zhang J. Appl. Phys. 134, 115103 (2023) Read the article → Role of hydrogen-doping for compensating oxygen-defect in non-stoichiometric amorphous In2O3−x: Modeling with a machine-learning potential  Shingo Urata,Nobuhiro Nakamura,Junghwan Kim,Hideo Hosono J. Appl. Phys. 134, 115105 (2023) Read the article → Quartz–cristobalite alloy-like model of SiO2 film growth on Si (100) substrate  Eiji Kamiyama,Koji Sueoka J. Appl. Phys. 134, 115301 (2023) Read the article → Metal contacts and Schottky barrier heights at boron arsenide interfaces: A first-principles study  Zhiyong Fu,Hailing Guo,Xiting Wang,Ruyue Cao,Hongxia Zhong,Sheng Liu,John Robertson,Yuzheng Guo,Zhaofu Zhang J. Appl. Phys. 134, 115302 (2023) Read the article → Identification of intrinsic defects and hydrogen passivation in InP using hybrid functional  Jinhong Liu,Yang Song,Xiaodong Xu,Weiqi Li,Jianqun Yang,Xingji Li J. Appl. Phys. 134, 115702 (2023) Read the article → To guess or not to guess excited state amplitudes during optimization and dynamics  D. Vale Cofer-Shabica,Vishikh Athavale,Joseph E. Subotnik J. Chem. Phys. 159, 121101 (2023) Read the article → High-throughput computation and machine learning of refractive index of polymers  Ankit Mishra,Pankaj Rajak,Ayu Irie,Shogo Fukushima,Rajiv K. Kalia,Aiichiro Nakano,Ken-ichi Nomura,Fuyuki Shimojo,Priya Vashishta Appl. Phys. Lett. 123, 121901 (2023) Read the article → Violet phosphorus nanosheets for room-temperature dimethylamine detection and mechanism insights by DFT calculation  Yinhua Hu,Xiao Chang,Jun Zhang,Xianghong Liu Appl. Phys. Lett. 123, 121902 (2023) Read the article → Defect evolution of iodine vacancy and related strain modulation in all-inorganic halide perovskites  Xin Xu,Yating Cai,Yating Qu,Ang Li,Yujia Gao,Tengcheng Huang,Zhuxia Wu,Xi Huang,Zheyu Zhang,Zhenyuan Wu,Tingting Shi,Weiguang Xie,Pengyi Liu Appl. Phys. Lett. 123, 122105 (2023) Read the article → Compositional dependence of spintronic properties in Pt/GdCo films    Daniel H. Suzuki,Byung Hun Lee,Geoffrey S. D. Beach Appl. Phys. Lett. 123, 122401 (2023) Read the article → Fourfold magnetic anisotropy varied by interfacial exchange coupling in epitaxial Fe/IrMn bilayers  Xinwei Feng,Yangping Wang,Jing Meng,Haoyu Lin,Xiaoyan Zhu,Yali Xie,Dongmei Jiang,Yang Xu,Tian Shang,Qingfeng Zhan Appl. Phys. Lett. 123, 122402 (2023) Read the article → All-solid integratable device of electric field control of magnetism based on hydrogen ion migration in La1−xSrxMnO3  Weikang Liu,Xinyi Wu,Shuyun Wu,Xiangxiang Zhao,Tingting Miao,Ruiyue Chu,Bin Cui,Bin Cheng,Liang Liu,Jifan Hu Appl. Phys. Lett. 123, 122407 (2023) Read the article → Gain-loss-induced non-Abelian Bloch braids  Bikashkali Midya Appl. Phys. Lett. 123, 123101 (2023) Read the article → Size-induced metal–insulator transition temperature decrease of VO2 nanoparticles obtained by laser irradiation in water  Bruno S. Beckerle,Alex B. Cezar,Itamar T. Neckel,Wido H. Schreiner,Arandi G. Arandi G.Bezerra, Jr.,Ismael L. Graff,José Varalda,Dante H. Mosca J. Appl. Phys. 134, 123101 (2023) Read the article → Stable Janus monolayer MoSHx (0.5 ≤ x ≤ 2)  Zhijing Huang,Jose Manuel Perez Aguilar,Shuming Zeng,Yusong Tu,Zonglin Gu Appl. Phys. Lett. 123, 123102 (2023) Read the article → Observation of an abnormally large bandgap in monolayer 1T′-WS2 grown on SrTiO3(001)  Qichao Tian,Ziyu Wang,Wei-Min Zhao,Yong-Jie Xu,Gan Liu,Li Wang,Pengdong Wang,Li-Guo Dou,Wang Chen,Shaoen Jin,Junyu Zong,Qinghao Meng,Fan Yu,Can Wang,Xiaoxiang Xi,Fang-Sen Li,Shao-Chun Li,Junwei Liu,Yi Zhang Appl. Phys. Lett. 123, 123104 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 AIP Publishing. 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