Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  January 2026 Topic Alert ALL ARTICLES > Quantum geometric origin of orbital magnetization Xiao-Bin Qiang,Tianyu Liu,Hai-Zhou Lu,X. C. Xie READ MORE > Momentum microscopy and its applications Ying-Jiun Chen,Carsten Wiemann,Wei-Sheng Chiu,Christoph Schlueter,Claus M. Schneider,Christian Tusche READ MORE > The phase-space way to electronic structure theory and subsequently chemical dynamics Xuezhi Bian,Titouan Duston,Nadine Bradbury,Zhen Tao,Mansi Bhati,Tian Qiu,Xinchun Wu,Yanze Wu,Joseph E. Subotnik READ MORE > Ordered oxygen vacancies modulate hole transport and enhance the photoresponse in p-type SnO thin films Yihao Wang,Peng Fu,Jinpeng Ji,Zongjie Shen,Lean Li,Chengying Liu,Junhao Lin,Alei Li,Fengxia Geng,Liyuan Zhang READ MORE > MOCVD-grown α-Ga2O3 with increased growth rate and improved crystal quality for deep UV optoelectronics application Yujie Wang,Rongpeng Fu,Yurui Han,Youheng Song,Weizhe Cui,Chong Gao,Zhe Wu,Yuefei Wang,Bingsheng Li,Aidong Shen,Yichun Liu READ MORE > Suppression of charge density wave in single layer TiSe2 by interfacial effect Yongqing Cai,Zixuan Wu,Yunlong Liu,Ruohan Lv,Jingya Guo,Zixuan Ning,Vladimir Vasilyevich Uglov,Jijun Zhao,Huimin Zhang READ MORE > Antiphase boundaries in Ni-Mn-Ga single crystal—experiment and model O. Heczko,F. Maca,V. Drchal,L. Fekete,L. Straka,J. Zemen READ MORE > Understanding the structural transition of TiSe2 monolayer from coordination chemistry Bowen Yang,Runchuan Shi,Xilin Zhang,Xiaobo Feng,Ruqian Wu,Zhaoming Fu READ MORE > High hole mobility in AlN from negative crystal-field splitting Jie-Cheng Chen,Amanda Wang,Chuan F. C. Chang,Joseph E. Dill,Huili Grace Xing,Emmanouil Kioupakis,Feliciano Giustino READ MORE > Two-dimensional NbOI2/TaOI2 van der Waals heterostructures with promoted carrier lifetime and mobility Guitao Zhang,Qian Xia,Yanyan Yang,Chenghuan Jiang,Liang Ma,Jinlan Wang,Qian Chen READ MORE > Sagdeev potential and kinetic Alfvén solitons for dust acoustic wave in Saturn's magnetosphere Shaukat Ali Shan READ MORE > Pressure-induced evolution of the electronic structure and bandgap expansion in MgPbN2 Jie Wei,Xiaolong Zhai,Rui Wang,Chuanhao Shi,Hongyang Zhu READ MORE > A study on the mechanism of directional ultrasound-assisted emulsification affecting the oil–surfactant–water interface Guangsheng Cao,Ying Liu,Yujie Bai,Ning Zhang,Qingchao Cheng READ MORE > Interfacial modulation enhanced field sensitivity of the magnetization reversal process in the two-dimensional ferromagnet Fe3GeTe2 Jiawei Liu,Gan Liu,Hongyuan Hao,Liang Zhou,Rui Liang,Ziying Li,Dapeng Shi,Senfu Zhang,Xiaoxiang Xi,Nujiang Tang READ MORE > Stacking controlled altermagnetism and anomalous Hall conductivity in a two-dimensional bilayer VPS3 Dong Wei,Zhengxuan Wang,Gaofu Guo,Heng Yu,Xuanfeng Lv,Yaqiang Ma,Yi Li,Yanan Tang,Guangtao Wang,Xianqi Dai READ MORE > Polarization-controlled multistate thermal conductivity in ferroelectric HfO2 thin films Yongkun Huo,Huifeng Feng,Chao Yao,Zhi-Xin Guo,Zhongxiao Song,Yan Dong READ MORE > Origin of ferroelectricity and anti-ferroelectricity via doping and oxygen vacancy effects in lanthanum-doped hafnium zirconium oxide thin films Jia-Cheng Li,Feng Wang,Hsiao-Hsuan Hsu,Tian-Tong Cheng,Yu-Xi Yang,Qiang Li,Zhi-Wei Zheng READ MORE > Stress-induced ductile-to-brittle transition of metallic materials: Atomistic simulations and a unified criterion Xiaotao Li,Jiapeng Hou,Zhan Qu,Qiangsheng Wang,Zhefeng Zhang READ MORE > Tuning the electronic structure of GaN through F/B doping for enhanced Na/K storage: A DFT-based exploration Yuda Lin,Rongfang Hu READ MORE > A boundary integral simulation of ferrofluid droplet emulsion in shear flow: Cluster formation, deformation, and specific viscosity Yuto Kawabata,Shunichi Ishida,Yohsuke Imai READ MORE > Performance enhancement and defect evolution in β-Ga2O3 Schottky barrier diodes induced by 170 keV proton irradiation Xinrui Xu,Xiaodong Xu,Jinhong Liu,Yuanting Huang,Weiqi Li,Shangli Dong,Song Zhang,Jianqun Yang,Xingji Li READ MORE > Role of anti-pole aligned hybrid multi-cusp magnetic field strength on hydrogen plasma ignition and confinement using radio-frequency powered hollow cathode discharge Md Hasibul Islam,Md Amzad Hossain,Yasunori Ohtsu READ MORE > Effects of basis sets and tight d-functions in quantum Monte Carlo and CCSD(T) calculations with pseudopotentials Zhiru Huang,Fan Wang READ MORE > Thermodynamic stability and kinetic control of capsid morphologies in hepatitis B virus Kevin Yang,Juana Martin Gonzalez,Alireza Ramezani,Paul van der Schoot,Roya Zandi READ MORE > Two-state reaction path search using a quantum Monte Carlo-inspired approach Denis S. Tikhonov,Robin Santra READ MORE > Modeling incoherent exciton transport between chlorosome tubes Gijsbert A. H. ten Hoven,Jasper Knoester,Thomas L. C. Jansen READ MORE > Analytic gradients for EOM-DEA-CCSD and EOM-DIP-CCSD: Theory, implementation, and application to diradicals Tingting Zhao,Anna I. Krylov READ MORE > Beyond one-fluid approximations for the thermodynamics of fluid mixtures Anja Reimer,Thorsten Winkler-Markert,Joachim Gross READ MORE > Quantifying the mass ejection from twice-shocked mixed-phase Sn surfaces Huaipu Kang (康怀浦),康怀浦,Liang Qiao (乔亮),乔亮,Biyong Li (李碧勇),李碧勇,Xiaoming Zhao (赵小明),赵小明,Shaolong Zhang (张绍龙),张绍龙,Guowu Ren (任国武),任国武,Yongtao Chen (陈永涛),陈永涛,Tiegang Tang (汤铁钢),汤铁钢 READ MORE > Autoionizing excited states of N2 using complex-basis function spin-flip coupled cluster theory Abhisek Ghosal,George C. Schatz READ MORE > Log-time algorithms for exact stochastic simulation of fully connected reaction networks using low-rank decomposition and rejection sampling Rohit Vasav,Thomas Jourdan,Gilles Adjanor,Manuel Athènes READ MORE > An 8-dimensional symmetry-adapted neural network potential energy surface for H2 dissociative chemisorption on hexagonal boron nitride ortho site with explicit surface atom motion Daniil Kargin,Yunpeng Lu READ MORE > Modulating the structural and band-structure properties of double-walled silicon nanotubes for possible photocatalytic applications Luyu Zhou,Quan Xie,Sili Huang,Xiangyan Luo,Jie Peng,Junlong Tian READ MORE > Vibrational spectra of the radiation-induced cationic species resulting from phosphine monomers and dimers: A matrix isolation and CCSD(T) study Oleg D. Panfutov,Ekaterina S. Shiryaeva,Daniil A. Tyurin,Vladimir I. Feldman READ MORE > Density dependence of measured line intensities for O2 transitions Ha Tran,Joseph T. Hodges,Erin M. Adkins,Eisen C. Gross,Joscha Klemm,Hélène Fleurbaey,Alain Campargue,Didier Mondelain READ MORE > Topological phase transition with tunable orbital Hall effect in two-dimensional ferromagnet SVSiN2 Jiatong Li,Zhiqi Chen,Baibiao Huang,Ying Dai,Chengwang Niu READ MORE > Unraveling vibronic interactions in molecules functionalized with optical cycling centers Paweł Wójcik,Haowen Zhou,Taras Khvorost,Guo-Zhu Zhu,Guanming Lao,Justin R. Caram,Anastassia N. Alexandrova,Eric R. Hudson,Wesley C. Campbell,Anna I. Krylov READ MORE > Whither BCH2? An ab initio inquiry Riccardo Tarroni,Dennis J. Clouthier READ MORE > Partial widths of shape resonances in pyridine and uracil using the stabilization method Maneesh Pyla,Spiridoula Matsika READ MORE > X-ray emission spectroscopy in liquid jets: A effective tool to probe valence and p-shells in organometallics and the influence of the solvation L. Journel,N. H. Azzouza,G. Goldsztejn,R. Dupuy,J. Palaudoux,M. Fournier,S. Carniato,J. M. Ablett,J.-P. Rueff,D. Céolin READ MORE > Modeling the behavior of concentrated aqueous HNO3 using machine learning interatomic potentials Mohammadhasan Dinpajooh,Michael D. Lacount,Scott E. Muller,Neil J. Henson,Daniel Mejia-Rodriguez,Axel Gomez,Christopher J. Mundy,Andrew M. Ritzmann READ MORE > Calculating Coulomb interactions in molecular dynamics simulations: The Evjen method revisited D. M. Heyes,K. D. Hammonds READ MORE > Theory meets experiment in ammonia decomposition on Li14Cr2N8O: From order to disorder under reaction conditions Francesco Mambretti,Umberto Raucci,Oscar Gómez-Cápiro,Mirabbos Hojamberdiev,Stefan Berendts,Holger Ruland,Martin Lerch,Michele Parrinello READ MORE > Formation of Ohmic and Schottky contacts at metal/bilayer 2D SiC interfaces by suppressing metallization of monolayer contacts: A first-principles study Lingqin Huang,Yang Li,Liuqiang Gu,Xinying Chen,Shengsheng Wei,Xiaogang Gu READ MORE > Anomalous carbon lattice sites around threading screw dislocations in semi-insulating GaN Zhaohua Shen,Xuelin Yang,Zhenghao Chen,Han Yang,Yingming Song,Xuan Liu,Zhijian Yang,Ning Tang,Fujun Xu,Xinqiang Wang,Bo Shen READ MORE > Broadband low-frequency ventilated acoustic metamaterial using decorated membrane-integrated Helmholtz resonator Jing Nie,Fengbin Lin,Jinhong He,Xiaodong Zhang,Yang Liu,Jianxing Yang,Rui Yang READ MORE > The thermoelectric properties of two-dimensional Janus BiSeX materials: A first-principles study Qing-Chao Liu,Wen-Li Chang,Long-Fei Cui,Tao Wang,Xiao-Ping Wei,XiaoMa Tao READ MORE > Velocity updates from machine learning for stable molecular dynamics integration Guy W. Dayhoff, II,Sameer Varma READ MORE > Crystallization dynamics of Ge in In/Ge bilayer films under swift heavy ion irradiation: Experimental and density functional theory studies Topeswar Meher,Anshu Dewangan,Bharti Chandrakar,Sonali Patajoshi,Ambuj Mishra,Sanjay Kumar Kedia,S. Aggrawal,G. Singh,Dhirendra K. Chaudhary,Vineet K. Singh,Udai B. Singh,S. Ojha,F. Singh,Aloke Kanjilal,Shiv P. Patel READ MORE > Revisiting the impact of single-vacancy defects on electronic properties of graphene Mohammadamir Bazrafshan,Thomas D. Kühne READ MORE > Follow us on social media   Copyright © 2026 AIP Publishing. All rights reserved. 1305 Walt Whitman Rd., Melville, NY 11747 You are receiving this email because you have opted-in to receive alerts from us. To guarantee delivery of this email please add alerts@aip-info.org to your address book and safe senders list. If you no longer wish to receive emails from us then please unsubscribe or amend your settings. Privacy Policy