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 > Manipulating spins in organic and chiral systems: From injection and transport to photon control Shilin Li,Wei Qin READ MORE > Classical-to-quantum crossover in 2D TMD field-effect transistors: A first-principles study via sub-10 nm channel scaling beyond Boltzmann tyranny Yu-Chang Chen,Chia-Yang Ling,Ken-Ming Lin READ MORE > Role of Cuδ+ sites for a favorable electrocatalytic CO2 reduction on CuSiO3 surface Brajesh Rajesh Bhagat,Bidisa Das READ MORE > Molecular dynamics simulation of electroosmotic flow in sinusoidally rough nanochannels on interfacial and flow characteristics Bowen Zuo,Lei Xian,Zhengyan Li,Boxi Chen,Shuangyu Lv,Lei Chen,Wen-Quan Tao READ MORE > Effect of spectral bandwidth on the stimulated scattering of laser beams in plasma V. Tikhonchuk,D. Blackman,P. Loiseau,C. Ruyer READ MORE > Spectral and dynamical localization at large disorder for the nonlocal random operators on Wenwen Jian,Siqi Xu,Dongfeng Yan READ MORE > Optimization of turbomolecular pump blade structure based on generative adversarial network X. Wang,X. Lei,Z. Ge,B. Han,X. Wang READ MORE > Crystal structure of apo human spermidine synthase reveals dynamic rearrangement at the active site Omowumi O. Fagbohun,Molly A. Canfield,Jonathan A. Clinger READ MORE > Sulfur substitution in BaZrO3 perovskite: A first-principles study of bandgap tuning for photovoltaic applications A. Hossain,M. M. Haque,Abdulla Hayitov,A. I. Ashirova,S. S. Mahtab,S. Homyra,M. M. Uddin,Md. Akhtaruzzaman READ MORE > Electronic, optical, and thermodynamic properties study of gadolinium chalcogenides (GdS, GdSe, GdTe) using density functional theory for optoelectronic applications Lemessa Asefa Eressa READ MORE > Twist-induced dynamics and interlayer interactions in van der Waals structures: A molecular structure model approach Rumeng Liu,Jiaye He READ MORE > Experimentally feasible Na3Bi monolayer: Floquet quantum anomalous Hall effect with a high Chern number Zequn Zhang,Xiaohan Xie,Baibiao Huang,Ying Dai,Chengwang Niu READ MORE > Strain-engineered photogalvanic anisotropy in SnP2X6 (X = S, Se) monolayers for high-performance optoelectronics Yunkang Tang,Liang Ma,Xing Xu,Yicheng Wang,Zhiqiang Li,Yipeng Zhao READ MORE > Controllable intrinsic defect-induced electronic structure modulation in few-layer pentagonal PdPS Zehao Yu,Pin Lyu,Meilin Li,Yanpeng Liu,Lifa Zhang,Xiuling Li,Yunshan Zhao READ MORE > Cu2+-facilitated formation of Mn2+–Mn2+ dimers inducing redshift of Mn2+ emission in Co-doped perovskite nanocrystals Yunfeng Wang,Chenenze Jiang,Yunru Chen,Xing Hu,Tingfu Pang,Huan Tang,Shuanglai Liu,Manjing Wang,Xiaosheng Tang,Wenxia Zhang READ MORE > Stacking-engineering magnetoelectric coupling effects in van der Waals type-I multiferroics Xuanyi Li,Zefang Li,Jing Xu,Jun Luo READ MORE > Ultrafast atomic dimerization of Peierls distortion in semimetal molybdenum ditelluride Zhong Wang (王众),王众,Chunlong Hu (胡春龙),胡春龙,Changchang Gong (巩畅畅),巩畅畅,Fuyong Hua (华傅甬),华傅甬,Qian You (游骞),游骞,Mingkui Wang (王鸣魁),王鸣魁,Wenxi Liang (梁文锡),梁文锡 READ MORE > Pressure-dependent photoluminescence study of band structure in germanium Yuanhao Zhu,Xiuming Dou,Shaoteng Wu,Li He,Kun Ding,Baoquan Sun,Jun-Wei Luo READ MORE > TiSOH monolayer: A ferromagnetic semiconductor with multiple topological properties Guang Song,Qingyu Yan,Guannan Li,Bingwen Zhang,Benling Gao,Xiaokun Huang READ MORE > Coherent transport in strongly correlated perovskite-manganite quantum wells Tatsuro Endo,Yasufumi Araki,Munetoshi Seki,Hitoshi Tabata,Masaaki Tanaka,Shinobu Ohya READ MORE > Pressure-induced polar–nonpolar–polar phase conversion in Na0.5Bi0.5TiO3 Xin Zhang,Lin Zhao,Zhenfang Xing,Yuqi Sun,Yonghao Han,Jian-Tao Wang READ MORE > Giant tunneling electroresistance and multistate data storage in two-dimensional ferroelectric tunnel junctions via polarization–anisotropy coupling Guogang Liu,San-Huang Ke READ MORE > Magnus force induced magnetic diode effect in skyrmion systems J. C. Bellizotti Souza,C. J. O. Reichhardt,C. Reichhardt,A. Saxena READ MORE > Predicting the critical temperature of superconductors and materials classification with a balanced dataset without prior knowledge P. A. H. Nawoda,Gayan P. Hettiarachchi,M. D. T. Attygalle READ MORE > Hybrid Monte Carlo metadynamics (hybridMC-MetaD) Charlotte Shiqi Zhao,Sun-Ting Tsai,Sharon C. Glotzer READ MORE > Accurate learning of long-range interatomic potentials by coupling Cartesian atomic cluster expansion and sum-of-Gaussians neural networks Yajie Ji,Jiuyang Liang,Zhenli Xu READ MORE > Microscopic elasticity from MD. I. Bulk solid and fluid systems Andrew L. Lewis,Benjamin Himberg,Alejandro Torres-Sánchez,Juan M. Vanegas READ MORE > Microscopic elasticity from MD. II. Liquid interfaces and lipid membranes Andrew L. Lewis,Benjamin Himberg,Alejandro Torres-Sánchez,Juan M. Vanegas READ MORE > Definitions of atoms in molecules with the modified Dirac equations Andy D. Zapata–Escobar,Alejandro F. Maldonado READ MORE > Nonadiabatic H-atom scattering channels on Ge(111) elucidated by the hierarchical equations of motion Xiaohan Dan,Zhuoran Long,Tianyin Qiu,Jan Paul Menzel,Qiang Shi,Victor S. Batista READ MORE > Open quantum–classical systems: A hybrid MASH master equation Kasra Asnaashari,Jeremy O. Richardson READ MORE > Epitaxial configuration of unidirectionally aligned MoS2 monolayer on sapphire Akihiro Ohtake,Jun Nara,Yoshiki Sakuma READ MORE > Component-resolved dynamics of glass-forming dipeptide–water-mixtures Sandra Krüger,Elisa Steinrücken,Michael Vogel READ MORE > Rethinking the evidence for a liquid–liquid transition in water: What decompression experiments reveal Rajat Kumar,Ingrid de Almeida Ribeiro,Debdas Dhabal,Valeria Molinero READ MORE > The application of a fluctuating charge model for boron nitride networks Angus Heafield,Mark Wilson READ MORE > The weakly bound CO molecule adsorbed on the low-index CeO2 surfaces: A case for a CCSD(T) benchmark study using an embedded-cluster model Juana Vázquez Quesada READ MORE > A Haldane–Anderson Hamiltonian model for hyperthermal hydrogen scattering from a semiconductor surface Xuexun Lu,Nils Hertl,Sara Oregioni,Riley Preston,Samuel L. Rudge,Michael Thoss,Rocco Martinazzo,Reinhard J. Maurer READ MORE > GPU-accelerated continuum dynamics of block copolymer blends and solutions Gregor Häfner,Marcus Müller READ MORE > Predicting vacancy formation energies in refractory non-dilute random alloys using improved graph-based machine learning models trained on density functional theory data Mahshad Fani,Oluwatimilehin Akinloye,Anvesh Nathani,Subah Mubassira,Iman Ghamarian,Shuozhi Xu READ MORE > Calculating shock Hugoniot and isentropes using multiphase equation of state tables and application to shock and release of diamond ablators in inertial confinement fusion implosions Marius Millot,Peter M. Celliers,Jon H. Eggert,Philip A. Sterne READ MORE > Origin, evolution, and structure–activity relationship of crucial species toward non-oxidative propane dehydrogenation over metal-exchanged zeolites: Linking computational designs and experimental characterizations Zihe Liu,Bingwen Li READ MORE > Optimizing the sensitivity of the instantaneous entropy of mixing T. Hanke,D. Sebastiani READ MORE > Free-energy reconstruction from stable clusters (FRESC): A new method to evaluate nucleation barriers from simulation Adrián Llamas-Jaramillo,Ivan Latella,David Reguera READ MORE > Adaptive colored-noise thermostats and piston barostats with exact NPT sampling Francisco Gámez READ MORE > Theoretical investigation of the excited-state dynamics in the CH4 + O(3P) → CH3 + OH reaction Haohan Xie,Zexing Qu,Huiling Liu,Zhongjun Zhou,Wenjian Liu READ MORE > The Coulomb singularity corrections in plane-wave electronic structure calculations: Implementation and benchmarking Yexuan Lin,Sheng Chen,Linhao Wang,Xilin Yin,Zhaolong Luo,Wentiao Wu,Xinhui Cui,Xinming Qin,Wei Hu,Jinlong Yang READ MORE > High-capacity and reversible hydrogen storage of two-dimensional V2C and V2CT2 (T = OH, O, F) monolayer MXenes via hybrid adsorption mechanisms Qingqi Zhang (张清麒),张清麒,Qinqin Wei (韦琴勤),韦琴勤,Xiaozhen Jiang (蒋晓振),蒋晓振,Hua Ning (宁华),宁华,Hui Luo (罗辉),罗辉,Cunke Huang (黄存可),黄存可,Zhiqiang Lan (蓝志强),蓝志强,Wenzheng Zhou (周文政),周文政,Jin Guo (郭进),郭进,Xinhua Wang (王新华),王新华,Haizhen Liu (刘海镇),刘海镇 READ MORE > Time resolved probing of the ultrafast excited state dynamics of cis,cis-1,3-cyclooctadiene Samuel McClung,Trevor Long,Spiridoula Matsika,Thomas Weinacht READ MORE > Electronically inert Te ensures superior stability of Nb2SiTe4: An ab initio defect study Haoze Li,Jinyuan Tang,Zhongyi Luo,Quanhe Yan,Run Xu,Weiwei Meng,Fei Xu,Feng Hong READ MORE > Effect of strain gradient modes on flexoelectric response in monolayer FeSe Ziming Tang,Min Yi,Qihua Gong READ MORE > Follow us on social media   Copyright © 2026 AIP Publishing. 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