Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert January 2025 Quantum Chemistry MY SETTINGS > Guest Editorial: Magnetic reconnection in space and fusion plasmas  O. Agullo,D. Grasso,M. Muraglia,M. J. Pueschel Phys. Plasmas 32, 010402 (2025) Read the article → The van der Waals heterostructures of blue phosphorene with GaN/GeC for high-performance thermoelectric applications    Iqtidar Ahmad,Xue-Peng Wang,Ismail Shahid,Anwar Ali,Syed Hatim Shah,En Li,Tu Lyu,Keyuan Ding,Xin Chen,Feng Rao APL Mater. 13, 011115 (2025) Read the article → Hydrodynamic modes in nano-channels  Solvej Knudsen,B. D. Todd,J. S. Hansen Physics of Fluids 37, 012021 (2025) Read the article → Molecular mechanisms of hydrogen leakage and blockage in kaolinite nano-cracks for underground hydrogen storage  Zheng Li (李正),李正,Tianhao Li (李天豪),李天豪,Leran Meng (孟乐然),孟乐然,Xiaoguang Wang (王晓光),王晓光,Hai Sun (孙海),孙海,Mingshan Zhang (张明山),张明山,Jianlong Kou (寇建龙),寇建龙 Physics of Fluids 37, 012023 (2025) Read the article → Spherical and sessile droplet dynamics by fluctuating hydrodynamics  John B. Bell,Andrew Nonaka,Alejandro L. Garcia Physics of Fluids 37, 012024 (2025) Read the article → Collision of nanoscale water droplets: A molecular dynamics study  Y. Y. Tian (田原嫄),田原嫄,M. Y. Ma (马铭洋),马铭洋,Z. Y. Chen (陈政元),陈政元,K. Cui (崔凯),崔凯,J. F. Du (杜金峰),杜金峰,C. Yu (于程),于程,S. L. Wang (王硕林),王硕林,X. He (何鑫),何鑫 Physics of Fluids 37, 012025 (2025) Read the article → Space-charge-limited current for nonplanar relativistic diodes with nonzero monoenergetic initial velocity using point transformations    Jacob M. Halpern,N. R. Sree Harsha,Adam M. Darr,Allen L. Garner Phys. Plasmas 32, 012106 (2025) Read the article → Highly selective generation of singlet oxygen via peroxymonosulfate activation by Mn–N supported biochar    Huan Wu,Fangfang Ji,Bin Zhou,Shikun Gao,Zhe Zhang AIP Advances 15, 015014 (2025) Read the article → Phenomenological construction of metal photonic topological insulators based on theory of characteristic modes    Lili Dai,Jie Meng,Weiwen Li AIP Advances 15, 015023 (2025) Read the article → Thermal expansion and thermodynamic properties of Janus WSSe monolayer: A first-principles study    Fengli Cao,Xiaodong Qiu,Shengqi Chi,Gang Liu AIP Advances 15, 015116 (2025) Read the article → Flow and heat transfer characteristics of a porous-coated cylinder under simultaneous wave and current forces at a high Reynolds number  Mahsa Ansari,Seyed Taghi Omid Naeeni Physics of Fluids 37, 015213 (2025) Read the article → Highly sensitive and efficient 1550 nm photodetector for room temperature operation    Rituraj,Zhi Gang Yu,R. M. E. B. Kandegedara,Shanhui Fan,Srini Krishnamurthy AIP Advances 15, 015215 (2025) Read the article → Enhanced quantum synchronization of a driven qubit under structured reservoir    Po-Wen Chen,Chandrashekar Radhakrishnan,Md Manirul Ali APL Quantum 2, 016109 (2025) Read the article → Adsorption and diffusion behavior of CO2/N2 in coking coal matrix based on molecular simulation: Considering the effects of moisture and temperature  Houwang Wang,Hongqing Zhu,Linhao Xie,Jiahao Duan,Jie Zhang Physics of Fluids 37, 017140 (2025) Read the article → Remote plasma assisted processing and semiconductor interface electronic structure    Leonard J. Brillson J. Vac. Sci. Technol. A 43, 020801 (2025) Read the article → Impact of a RbF post-deposition treatment on the chemical structure of wide-gap CuIn0.1Ga0.9Se2 thin-film solar cell absorber surfaces    Luisa Both,Dirk Hauschild,Mary Blankenship,Ralph Steininger,Wolfram Witte,Dimitrios Hariskos,Stefan Paetel,Michael Powalla,Clemens Heske,Lothar Weinhardt Appl. Phys. Lett. 126, 021603 (2025) Read the article → Non-monotonic fluctuation of structural heterogeneity in metallic glass due to cyclic rapid heat treatment  K. Sun,X. D. Yuan,N. Z. Zhang,Y. F. Jia,J. C. Tseng,K. Kosiba,Y. D. Jia,C. Shuai,S. Pauly,G. Wang Appl. Phys. Lett. 126, 021901 (2025) Read the article → Doping-induced enhancement of Curie temperature in Zn2Ru1−xAxMn (A = Ti, Mn, Co, Zr, and Rh) Heusler alloys: An ab initio investigation  M. Karunakaran,Rudra Banerjee Appl. Phys. Lett. 126, 021904 (2025) Read the article → Segregation-induced co-passivation effect of S and Cl on CdTe grain boundaries  Man Wang,Dan Wang,Haochen Liu,Sara Rahman,Honggang Ye,Jinying Yu,Yelong Wu Appl. Phys. Lett. 126, 022103 (2025) Read the article → P-type surface charge transfer doping of diamond via low-dimensional transition metal oxides  Xueting Wang,Defeng Liu,Xiaowei Wang,Xinjiang Wang,Lijun Zhang Appl. Phys. Lett. 126, 022108 (2025) Read the article → Size effect on Raman measured stress and strain induced phonon shifts in ultra-thin silicon film  C. Pashartis,M. J. van Setten,G. Pourtois Appl. Phys. Lett. 126, 022109 (2025) Read the article → Origin of oxygen partial pressure-dependent conductivity in SrTiO3  Zenghua Cai,Chunlan Ma Appl. Phys. Lett. 126, 022110 (2025) Read the article → Indium alloying in ε-Ga2O3 for polarization and interfacial charge tuning  Yan Wang,Yizhang Guan,Chuang Zhang,Jiahe Cao,Xuanyan Chen,Qiangqiang Ouyang,Yew Hoong Wong,Guofeng Hu,Chee Keong Tan Appl. Phys. Lett. 126, 022112 (2025) Read the article → Observation of uncommon elastic wave group velocity in common honeycomb structure and its potential for debonding detection  Ye Yuan,Bin Liu,Han Jia,Zhiguo Zhang Appl. Phys. Lett. 126, 022202 (2025) Read the article → Strain-induced thermal switches with a high switching ratio in monolayer boron sulfide  Zhifu Duan,Zhongke Ding,Fang Xie,Jiang Zeng,Liming Tang,Nannan Luo,Keqiu Chen Appl. Phys. Lett. 126, 022205 (2025) Read the article → Write error reduction in magnetic tunnel junctions for voltage-controlled magnetoresistive random access memory by using exchange coupled free layer  Lui Sakai,Yutaka Higo,Masanori Hosomi,Rie Matsumoto,Takayuki Nozaki,Shinji Yuasa,Hiroshi Imamura Appl. Phys. Lett. 126, 022401 (2025) Read the article → Uniaxial magnetic anisotropy and weak phonon–spin coupling of a single Ni atom bonded to iridium-doped graphene  Yan Han,Xiaobin Wang,Suyun Wang,Jian-Guo Wan Appl. Phys. Lett. 126, 022409 (2025) Read the article → Sliding ferroelectricity influenced by charge doping in bilayer antiferromagnetic H–ScO2  Jiajun Zhu,Heyun Zhao,Wanbiao Hu Appl. Phys. Lett. 126, 022902 (2025) Read the article → Manipulating the electronic and magnetic properties by ferroelectric polarization switching in 2D NiCl2/Ga2S3 van der Waals heterostructure  Shu Wang,Tianxia Guo,Licheng Wang,Ziyu Wang,Xiufeng Zhang,Yanbiao Wang,Jinlian Lu,Xueke Yu,Yongjun Liu,Xiuyun Zhang Appl. Phys. Lett. 126, 022905 (2025) Read the article → Strong out-of-plane piezoelectric properties in Janus PdXY (X, Y = O, S, Se, Te; X ≠ Y) monolayers: A first-principles study  Biao Ma,Shou-Xin Cui,Bao Zhao,Jun Li,Xiao-Chun Wang Appl. Phys. Lett. 126, 023102 (2025) Read the article → Strain manipulation of spin-polarized topological phase in WSe2/CrI3 heterostructure  Jiali Yang,Fangyang Zhan,Xiaoliang Xiao,Zhikang Jiang,Xin Jin,Rui Wang Appl. Phys. Lett. 126, 023104 (2025) Read the article → Significant negative differential resistance and current limiting effects of cyclo[14]carbon-based molecular devices with graphene electrodes  Yang Liu,Zhihang Fang,Bozong Yao,JianZhuo Zhu,Guangjun Tian,Liang Ma Appl. Phys. Lett. 126, 023503 (2025) Read the article → Realization of p-type MA-based perovskite solar cells based on exposure of the (002) facet  Sihui Jia,Yixuan Li,Cuina Gao,Guocai Liu,Yingke Ren,Chao He,Xing-Tao An Appl. Phys. Lett. 126, 023908 (2025) Read the article → First-principles study on electronic and optical properties of perovskite light-emitting diodes CsPb(Br1−xIx)3  Peng Xiong,Jin-Bo Liao,Zhong-Yuan Wang,Qian-He Zuo,Yu Dai,Jian Wu,Chuan-Jia Tong Appl. Phys. Lett. 126, 023911 (2025) Read the article → Quantum secure direct communication based on quantum error correction code  Chao-Wei Ding,Wen-Yang Wang,Wen-Da Zhang,Lan Zhou,Yu-Bo Sheng Appl. Phys. Lett. 126, 024002 (2025) Read the article → A computational study on the effect of structural isomerism on the excited state lifetime and redox energetics of archetype iridium photoredox catalyst platforms [Ir(ppy)2(bpy)]+ and Ir(ppy)3  Daniel Gómez Bustos,Sreeprasad Sreenivasan,Balazs Pinter J. Chem. Phys. 162, 024306 (2025) Read the article → The evolution of the Amber additive protein force field: History, current status, and future  Xianwei Wang,Danyang Xiong,Yueqing Zhang,Jihang Zhai,Yu-Cheng Gu,Xiao He J. Chem. Phys. 162, 030901 (2025) Read the article → Corresponding-states framework for classical and quantum fluids—Beyond Feynman–Hibbs  Thijs van Westen,Gernot Bauer,Joachim Gross J. Chem. Phys. 162, 031101 (2025) Read the article → : Interoperable software for anharmonic vibrational frequency calculations  Philip M. Nelson,C. David Sherrill J. Chem. Phys. 162, 032501 (2025) Read the article → Molecular conductance calculations of single-molecule junctions using projection-based density functional embedding  Dávid P. Jelenfi,Attila Tajti,Péter G. Szalay J. Chem. Phys. 162, 034101 (2025) Read the article → Selected configuration interaction for high accuracy and compact wave functions: Propane as a case study    Luca Craciunescu,Andrew W. Prentice,Martin J. Paterson J. Chem. Phys. 162, 034102 (2025) Read the article → Flexible framework of computing binding free energy using the energy representation theory of solution  Kazuya Okita,Yusei Maruyama,Kento Kasahara,Nobuyuki Matubayasi J. Chem. Phys. 162, 034103 (2025) Read the article → Multiconfigurational short-range on-top pair-density functional theory  Frederik Kamper Jørgensen,Erik Rosendahl Kjellgren,Hans Jørgen Aagaard Jensen,Erik Donovan Hedegård J. Chem. Phys. 162, 034104 (2025) Read the article → Ab initio calculations of electric field gradients in H-bond rich molecular crystals with nearly experimental accuracy    Alan Gregorovič J. Chem. Phys. 162, 034105 (2025) Read the article → WeTICA: A directed search weighted ensemble based enhanced sampling method to estimate rare event kinetics in a reduced dimensional space  Sudipta Mitra,Ranjit Biswas,Suman Chakrabarty J. Chem. Phys. 162, 034106 (2025) Read the article → Non-adiabatic quantum electrodynamic effects on electron–nucleus–photon systems: Single photonic mode vs infinite photonic modes  Chih-En Shen,Hung-Sheng Tsai,Liang-Yan Hsu J. Chem. Phys. 162, 034107 (2025) Read the article → Exploring the equilibrium and non-equilibrium properties of a cooperative trinuclear spin-crossover chain: The role of elastic frustration  Mamadou Ndiaye,Kamel Boukheddaden J. Chem. Phys. 162, 034108 (2025) Read the article → Self-consistent electron density with shell structure using neural network-based Pauli potential  Aparna Gangwar,Satya S. Bulusu,Amit Kumar Das,Arup Banerjee J. Chem. Phys. 162, 034109 (2025) Read the article → Enhancing the accuracy of XPS calculations: Exploring hybrid basis set schemes for CVS-EOMIP-CCSD calculations  Alexis A. A. Delgado,Devin A. Matthews J. Chem. Phys. 162, 034112 (2025) Read the article → Collision integrals within the Chapman–Enskog theory for a generalized Lennard-Jones potential  Joseph R. Perko,Sotiris S. Xantheas J. Chem. Phys. 162, 034113 (2025) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 AIP Publishing. 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