Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  April 2025 Topic Alert ALL ARTICLES > A first encounter with exceptional points in a quantum model C. A. Downing,V. A. Saroka READ MORE > Depth-resolved cathodoluminescence in γ/β-Ga2O3 polymorph junctions E. B. Yakimov,E. E. Yakimov,A. Y. Polyakov,A. A. Vasilev,I. V. Schemerov,A. Kuznetsov,S. J. Pearton READ MORE > Metal-organic chemical vapor deposition of MgGeN2 films on GaN and sapphire Chenxi Hu,Vijay Gopal Thirupakuzi Vangipuram,Christopher Chae,Ilteris K. Turan,Nichole Hoven,Walter R. L. Lambrecht,Jinwoo Hwang,Yumi Ijiri,Hongping Zhao,Kathleen Kash READ MORE > Asymptotic behavior of the two-species Vlasov–Poisson–Boltzmann system Jiawei Cai,Li Li,Honglin Zhang READ MORE > Particle dynamics in stream channels from molecular dynamics C. J. Ordoñez-Martínez,R. Santamaria,L. Adamowicz READ MORE > Insights into the effect of water saturation on tight reservoir recovery and mechanism Zhinan Liu,Qinhan Liu,Mingzhe Zhao,Guicai Zhang READ MORE > First-principles study of the structural, electronic, mechanical, and optical properties of Zintl-phase K2AgBi ternary compound for optoelectronic applications John Peter Kachira,Robinson Musembi,Francis Nyongesa,Mwende Mbilo,Martin Nyamuga,Ibrahim Musanyi READ MORE > Molecular dynamics simulation of the impact of small molecules in coal on CH4 adsorption, diffusion, and micromechanical properties Jianxin Li (李建新),李建新,Songhang Zhang (张松航),张松航,Kai Wang (王凯),王凯,Shuheng Tang (唐书恒),唐书恒,Jienan Pan (潘结南),潘结南,Zhaodong Xi (郗兆栋),郗兆栋,Wenguang Tian (田文广),田文广 READ MORE > Dynamical correlation between ions in liquid seen in real space and time Yuya Shinohara,Takeshi Egami READ MORE > Charge injection mechanism at Al/PE interface considering the multi-step-hopping at the amorphous/crystalline edge Zepeng Lv,Chenyu Wu,Yuqi Chen,Bing Xiao,Kai Wu,Yang Wang,Yonghong Cheng READ MORE > Coupling-induced perfect absorption in TMD-based metasurface Jing Du,Keren Wang,Peijuan Dai,Hetan Chen,Xun Zhou,Xiaoyu Kuang,Wei Wang READ MORE > Strain-tunable magnetism in hydrogen-functionalized WSe2 monolayer Tianhao Lian,Anthony C. Iloanya,Chinedu E. Ekuma READ MORE > Nitrogen-vacancy centers with high intrinsic effective fields as probes for electric noise Changfeng Weng,Jiaxin Zhao,Mengyuan Cai,Yuanjie Yang,Shengran Lin,Wei Zhu,Liren Lou,Guanzhong Wang READ MORE > Synergistic effects of strain and chemical environment on defect engineering in γ-CsPbI3 Tao Luo,Zhijuan Chen,Chunzhi Liu,Jianen Zhang,Tao Yin,Min Zhang,Xiaobo Chen,Xu Li,Li Guan READ MORE > Janus Rashba semiconductor of RbKNaBi: High thermoelectric performance and ultralow lattice thermal conductivity Zhiyuan Xu,Cong Wang,Guoying Gao READ MORE > Modulation of the Dzyaloshinskii–Moriya interaction in Pt/Co/Pt with electric field induced strain Shen Li,Suteng Zhao,Dion M. F. Hartmann,Wei Yang,Xiaoyang Lin,Weisheng Zhao,Reinoud Lavrijsen READ MORE > HM-C21: A three-dimensional carbon with abundant p-electron-induced magnetic states for spintronics Junjie Zhao,Mingqing Liao,Jiayu Zhang,Yuehua Wang,Chenggang Wu,Haoxin Jiang,Fei Zhou,Jintong Guan,Danni Yang,Nan Qu,Fengjiang Wang READ MORE > Magnetic phase transition, enhanced magnetic anisotropy, and anomalous Hall effect in bilayer FeCl2 with different stacking orders Yuqi Liu,Long Zhang,Xuming Wu,Guoying Gao READ MORE > Switchable polarization in 2D antiferromagnetic CuFe2X4 (X=S, Se) Yuan Feng,Wei Fu,Qiang Lu,Yong Guo,Sha-Sha Ke,Hai-Feng Lü READ MORE > Direct measurement of reduced exchange stiffness and its impact on magnetic vortex behavior in PyGd alloys Liyan Jacob,Hee-Sung Han,Mi-Young Im,Shawn Pollard READ MORE > The Amsterdam Modeling Suite Evert Jan Baerends,Nestor F. Aguirre,Nick D. Austin,Jochen Autschbach,F. Matthias Bickelhaupt,Rosa Bulo,Chiara Cappelli,Adri C. T. van Duin,Franco Egidi,Célia Fonseca Guerra,Arno Förster,Mirko Franchini,Theodorus P. M. Goumans,Thomas Heine,Matti Hellström,Christoph R. Jacob,Lasse Jensen,Mykhaylo Krykunov,Erik van Lenthe,Artur Michalak,Mariusz M. Mitoraj,Johannes Neugebauer,Valentin Paul Nicu,Pier Philipsen,Harry Ramanantoanina,Robert Rüger,Georg Schreckenbach,Mauro Stener,Marcel Swart,Jos M. Thijssen,Tomáš Trnka,Lucas Visscher,Alexei Yakovlev,Stan van Gisbergen READ MORE > Strong elastic coupling: Out-of-plane strain, negative Poisson's ratio, and linear bandgap tunability Chong Wang,Yang Dai,Luyuan Fan,Penghui Li,Tianye Jin,Yeqiang Bu,Zeya Li,Hongtao Yuan,Yingchun Cheng,Anmin Nie,Hongtao Wang,Zhongyuan Liu,Yongjun Tian READ MORE > Two-dimensional Rashba semiconductors and inversion-asymmetric topological insulators in monolayer Janus MAA'ZxZ'(4−x) family Jinghui Wei,Qikun Tian,XinTing Xu,Guangzhao Qin,Xu Zuo,Zhenzhen Qin READ MORE > Alloying-enhanced ferromagnetic coupling in two-dimensional transition metal carbide MC (M = Cr, Mn) monolayers Ruoyan Xu,Junlin Luo,Haiyu Meng,Xingxing Jiang,Yee Sin Ang,Xiong-Xiong Xue READ MORE > Observation of odd–even effect in 1-alcohols through pentapeptide-coated quartz crystal microbalance sensors with molecular docking study Thuc Anh Ngo,Kosuke Minami,Tanju Yildirim,Kota Shiba,Genki Yoshikawa READ MORE > Computationally guided experimental validation of divacancy defect formation in 4H-SiC Taishi Kimura,Jonghoon Ahn,Nazar Delegan,Alan Dibos,Jiefei Zhang,Benjamin Pingault,Cunzhi Zhang,Giulia Galli,David Awschalom,F. Joseph Heremans READ MORE > Data efficient learning of molecular slow modes from nonequilibrium metadynamics Jack Hanni,Dhiman Ray READ MORE > The influence of the interfacial structure on the polarization behavior in ferroelectric tunnel junction: A first-principles study Qiang Wang,Yu-Jia Wang,Yan-Peng Feng,Yun-Long Tang,Yin-Lian Zhu,Xiu-Liang Ma READ MORE > The impact of hydration shell inclusion and chain exclusion in the efficacy of reaction coordinates for homogeneous and heterogeneous ice nucleation Kimia Sinaeian,Amir Haji-Akbari READ MORE > Coupled-trajectory surface hopping with sign consistency Rixin Xie,Zhecun Shi,Linjun Wang READ MORE > Utilizing hybridization effects to tune morphology and electron mobility of Y6 through asymmetric small- and large-scale modifications of terminal groups Xiping Zhu,Zhijun Cao,Huake Liu,Shaohui Zheng READ MORE > Many-body approach to projective solution of generalized operators: Formulation and application to quantum computing Dibyendu Mondal,Chayan Patra,Dipanjali Halder,Rahul Maitra READ MORE > Li4F4−: Planar tetracoordinate fluorine in a highly viable binary mono-anionic cluster Bo Jin,Miao Yan,Lin-Yan Feng,Zai-Ran Wang,Chang-Qing Miao,Ying-Jin Wang READ MORE > Hydrogen scrambling and high propensity for multiple neutral emissions from 1,3-butadiene dication Pooja Kumari,C. P. Safvan,Aakash Dixit,Jatin Yadav,Dariusz G. Piekarski,Jyoti Rajput READ MORE > Selective formation and spectroscopic characterization of the H2CCS•+ radical cation via dissociative ionization of thiophene Jake A. Diprose,Kim Steenbakkers,Matteo Michielan,Miroslav Polášek,Daniela Ascenzi,Sandra Brünken,Claire Romanzin,Brianna R. Heazlewood,Vincent Richardson READ MORE > Electron–electron repulsion in carbazole oligomer-attached tris (2,4,6-trichlorophenyl) methyl radicals Kenshiro Matsuda,Wataru Ota,Keiko Yamaoka,Kosuke Anraku,Emiko Fujiwara,Kazuhiro Nakamura,Takuya Hosokai,Tohru Sato,Ken Albrecht READ MORE > Cold collisions of highly vibrationally excited and aligned D2 with Ne Cristina Sanz-Sanz,Bikramaditya Mandal,Pablo G. Jambrina,F. Javier Aoiz,Naduvalath Balakrishnan READ MORE > Double aromaticity in the triplet ground state of Be2©Be6H6: A 4π Baird and 6σ Hückel electron system Hui-yu Zhang,Luis Leyva-Parra,Li-juan Cui,William Tiznado,Zhong-hua Cui READ MORE > Photoelectron spectrum of isothiocyanic acid, HNCS: Theory and experiment Dorothee Schaffner,Ayad Bellili,Marius Gerlach,Emil Karaev,Muneerah Mogren Al Mogren,John Bozek,Ingo Fischer,Majdi Hochlaf READ MORE > Effects of valley splitting on resonant-tunneling readout of spin qubits Tetsufumi Tanamoto,Keiji Ono READ MORE > Experimental evidence of quantum Drude oscillator behavior in liquids revealed with probabilistic iterative Boltzmann inversion B. L. Shanks,H. W. Sullivan,P. Jungwirth,M. P. Hoepfner READ MORE > Micromechanism study on dielectric properties of natural ester insulating oil modified by liquid crystal based on molecular dynamics Yizhou Jiang,Zhengyong Huang,Jian Li,Feipeng Wang,Chen Zhao READ MORE > Path-integral Monte Carlo simulations of solid parahydrogen using two-body, three-body, and four-body ab initio interaction potential energy surfaces Alexander Ibrahim,Pierre-Nicholas Roy READ MORE > Phase diagram of the hard-sphere potential model in three and four dimensions using a pseudo-hard-sphere potential Edwin A. Bedolla-Montiel,Ramón A. Castañeda-Cerdán,Ramón Castañeda-Priego READ MORE > Structure of liquids from reference hard body fluids: Additive vs non-additive hard body models J. Škvára,I. Nezbeda READ MORE > Prediction of crystal form and study on crystal growth characteristics of TKX-55—a novel heat-resistant energetic material Bidong Wu,Lei Tong,Yunyan Guo,Yi Liu,Zhihua Xue,Yu Lei,Chongwei An,Jingyu Wang READ MORE > Breakdown of broken-symmetry approach to exchange interaction Naoya Iwahara,Zhishuo Huang,Akseli Mansikkamäki,Liviu F. Chibotaru READ MORE > Electronic structure of graphene films prepared from water dispersions and their energy level alignments with organic semiconductors Woojin Shin,Seungsun Choi,Jooyeon Moon,Hyunbok Lee READ MORE > Thermodynamics for reduced models of polymer aggregation based on maximum entropy principle Xinyu Zhang,Haiyang Jia,Wuyue Yang,Liangrong Peng,Liu Hong READ MORE > Exploring the high sensitivity of DFT thermochemistry for protonation states of a ferredoxin model complex Victor P. Vysotskiy,Ulf Ryde READ MORE > Follow us on social media Copyright © 2025 AIP Publishing. 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