Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  February 2026 Topic Alert ALL ARTICLES > Introduction to supervised machine learning for physics students Jan Tobochnik,Harvey Gould READ MORE > Photoelectron spectroscopy and circular dichroism of an open-shell organometallic camphor complex Viktoria K. Brandt,Michele Pugini,Nikolas Kaltsoyannis,Gustavo A. Garcia,Ivan Powis,Laurent Nahon,Dominik Stemer READ MORE > Encoding electronic ground-state information with variational even-tempered basis sets Weishi Wang,Casey Dowdle,James D. Whitfield READ MORE > Bridging atomistic accuracy and computational efficiency in condensed-phase spectroscopy via the multistate harmonic model Zengkui Liu,Hao Zeng,Xiang Sun READ MORE > Physics-based Maxwell model with variable accommodation coefficient Xiqun Lu,Siming Cheng,Liming Yang,Hang Ding,Xiyun Lu READ MORE > Entropic fluctuation theorems for the spin–fermion model T. Benoist,L. Bruneau,V. Jakšić,A. Panati,C.-A. Pillet READ MORE > Investigation of surface reactions of etched SiN films using HF/PF3 gas mixture plasma under cryogenic conditions via in-line XPS: The role of ammonium salts in etch rate enhancement Junji Kataoka,Yuma Kato,Daiki Iino,Kazuaki Kurihara,Hiroyuki Fukumizu READ MORE > Peak separation methods for inverse photoelectron spectra: Comparing second derivative, curve fitting, and deconvolution analyses Ryotaro Nakazawa,Haruki Sato,Hiroyuki Yoshida READ MORE > Magnetic transition in B2 Al–Cr–Co alloys Haireguli Aihemaiti,Esmat Dastanpour,Shashank Chaturvedi,Shuo Huang,Anders Bergman,Levente Vitos READ MORE > Theoretical insights into the photophysical characteristics of v-COF-NO1 via first-principles calculations Hong Yang,Lin Pang,Yani Liu,Tongxi Jiang READ MORE > Effect of strip feeding on melt flow and equiaxed crystal formation in a mold Yuchao Yao (姚毓超),姚毓超,Zhongqiu Liu (刘中秋),刘中秋,Qianru Yang (杨茜茹),杨茜茹,Ning Wang (王宁),王宁,Yu Li (李毓),李毓,Baokuan Li (李宝宽),李宝宽 READ MORE > Bridging microstructure to macroscale turbulent drag reduction: Mechanisms and shear resistance of oil-soluble surfactant Yang Chen (陈阳),陈阳,Xiaorong Lin (林晓溶),林晓溶,Xiangyang Guo (郭向阳),郭向阳,Changjun Li (李长俊),李长俊,Andrey M. Nechval (Андрей М. Нечваль),Андрей М. Нечваль,Anvar R. Valeev (Анвар Р. Валеев),Анвар Р. Валеев,Peng Yang (杨鹏),杨鹏 READ MORE > Electronic properties of zinc oxide quantum dot: Insights from first-principles calculations using density functional theory Wisdom Benson,Chase Adams, IV,Basanta Baral,Prabhakar Misra READ MORE > Dynamic phase transitions in mean-field Ginzburg–Landau models: Conjugate fields and Fourier-mode scaling Yelyzaveta Satynska,Daniel T. Robb READ MORE > Investigation of the mechanism underlying the effects of electric fields on insect acetylcholinesterase activity Longfei Liu,Qianqian Wan,Shuo Jin,Xiangwei Zhu,Quansheng Zhang,Juan Li,Yangyang Cao,Xiaoxing Zhang READ MORE > MAPping dynamic heterogeneity in supercooled glass-formers Ata Madanchi,Lena Simine READ MORE > Surface termination of β-Ga2O3(100) as-cleaved single crystals Ming-Chao Kao,Lukas Paul Schewe,Arub Akhtar,Alina Vlad,Thomas F. Keller,Karsten Henkel,Saud Bin Anooz,Andreas Popp,Zbigniew Galazka,Jan Ingo Flege,Andreas Stierle,Vedran Vonk READ MORE > Virial stress unveils atomic strain governing interfacial thermal rectification Wenjia Gu,Chunyang Zhang,Yitao Si,Chao Yao,Yongkun Huo,Zhixin Guo,Maochang Liu READ MORE > Pressure-driven emission enhancement in zero-dimensional [TPPen]2SbBr5 through the lone pair-π interaction Jinfei Wu,Zirun Chen,Qingyi Luo,Yantong Chen,Lei Li,Qian Li,Kai Wang,Min Wu,Yuanyuan Fang READ MORE > Quantum geometry of common semiconductors David Porlles,Wei Chen READ MORE > Quantum-inspired genetic algorithm for designing thermally conductive polymers Xiang Huang,Junfeng Zhu,Jing Zhao,Ji'an Wang,Bing Yao,Shenghong Ju,Weigang Ma READ MORE > Lattice dynamics of piezoelectric response of organic–inorganic hybrid perovskites Zun-Yi Deng,Qixiang Yin,Li Luo,Xiaqing Zhang,Qiyi Zhao,Pengjian Wang,Ming-Zi Wang,Yuxiang Zhao READ MORE > Topological and chiral phonons in two-dimensional transitional metal monocarbide monolayers Yuanyuan Zhao,Jianhua Wang,Weiwei Gao,Hongsheng Liu,James R. Chelikowsky,Shifeng Qian,Xiaotian Wang,Feng Ding,Junfeng Gao READ MORE > Signatures of noncollinear ferrimagnetism in the van der Waals semiconductor CrSCl Dingyi Yang,Jiawei Jiang,Yong Wang,Shaopeng Wang,Yu Zhang,Yongmei Wang,Jiawei Liu,Rusen Yang READ MORE > Interfacial anisotropy modulation enables spin textures transitions in V3I8/VI2 heterostructure Xinyuan Guan,Shiwei Zhu,Zhen Sun,Xiaoping Wu,Changsheng Song READ MORE > DoNOF 2.0: A modern open-source electronic structure program for natural orbital functionals Juan Felipe Huan Lew-Yee,Ion Mitxelena,Jorge M. del Campo,Mario Piris READ MORE > Controlling the competition between polar and antipolar structures by rumpling in Ruddlesden–Popper layered nitride La3W2N7 Zun-Yi Deng,Gang Tang,Jiawang Hong READ MORE > Effect of Ni–Sn electrode on insulation resistance degradation in BaTiO3-based multi-layer ceramic capacitors Tomoyuki Nakamura,Shinichi Yamaguchi,Daisuke Hamada,Atsushi Honda,Shuji Kitagawa,Shoichiro Suzuki READ MORE > Strain-enabled polarity reversal of transport in Bi/MoS2 van der Waals heterostructures Jingqi Yuan,Liyuan Kou,Mengqiu Long READ MORE > Strain-induced selective transformation of topological phonons in PdAs2 and its impact on thermal transport Qing Lu,Yu Gao,Lin Li,Lu Pan,Cai Cheng READ MORE > Room-temperature-grown CsAg2I3 single-crystal microrods for high-performance heterostructured UV photodetection and imaging Zhimin Ma,Wangbing Xiong,Zhinuo Qiu,Hao Shi,Yifang Ouyang,Xiaoma Tao,Yulu Zhou,Xiaoming Mo READ MORE > Optoelectronic synaptic devices based on TMD alloys for image memory and processing Yansong Wang,Hongsheng Jiang,Jiaxi Li,Yixun He,Weikang Liu,Wenliang Wang READ MORE > First observations of avalanche-like behavior in p-GaN gate HEMTs with the buffer avalanche triggered layer Cheng Yu,Wanjun Chen,Fangzhou Wang,Zhuocheng Wang,Xiaochuan Deng,Zheyu Huang,Ruize Sun,Bo Zhang,Guojian Ding,Haiqiang Jia,Yang Wang READ MORE > Storage of thermal energy using a piezochromic property of TADF materials Oleg Dimitriev,Alexander Fedoryak,Yuri Piryatinski,Dovydas Blaževičius,Jonathan Caroni,Gintare Krucaite,Saulius Grigalevicius READ MORE > Experimental evaluation of the orbital angular momentum in hexagonal chiral magnet MnNb3S6: Comparison with hexagonal CrNb3S6 and cubic MnSi M. Mito,T. Tajiri,Y. Kousaka,J. Akimitsu,K. Inoue,K. Amemiya READ MORE > Beyond Boltzmann transport: Green–Kubo prediction of lattice thermal conductivity with machine-learned potentials Xiaoying Zhang,Ning Liu,Qian Guo,Guoyong Shi,Yue Wang READ MORE > Small matrix path integral propagation for long-time quantum dynamics of multistate systems in one and two dimensions Nancy Makri READ MORE > Efficient and robust optimization of nuclear and electronic orbitals within the nuclear Hartree product representation Mathew Chow,Eno Paenurk,Sharon Hammes-Schiffer READ MORE > Analytical nuclear second derivatives for frozen-density embedding employing self-consistent field methods Maximilian L. Kronenberger,Sebastian Höfener READ MORE > Brownian dynamics simulations of electric double-layer capacitors with tunable metallicity Paul Desmarchelier,Alexandre P. dos Santos,Yan Levin,Benjamin Rotenberg READ MORE > Accurate diabatic potential energy model for NO3 including spin–orbit coupling Fabian Fritsch,Wolfgang Eisfeld READ MORE > Negative marginal densities in mixed quantum–classical Liouville dynamics Kai Gu,Jeremy Schofield READ MORE > A general method for constructing and searching conformations in molecular rings: From Cremer–Pople coordinates to 3D geometries Anxo Lema-Saavedra,Antonio Fernández-Ramos READ MORE > The role of the parameter landscape in Hartree–Fock quantum computing benchmarks Ruben Van der Stichelen,Robbe Bohy,Patrick Bultinck,Guillaume Acke READ MORE > Multilevel correction adaptive finite element method for Hartree–Fock equation Fei Xu,Yuting Li,Lu Liang READ MORE > Operator commutativity screening and progressive operator block reordering toward many-body inspired quantum state preparation Dibyendu Mondal,Debaarjun Mukherjee,Rahul Maitra READ MORE > How oxygen influences the catalytic activity of iron during carbon nanotube nucleation Ben McLean,Alister J. Page,Feng Ding READ MORE > Planar hexacoordinate sulfur and selenium Ya-Xuan Cheng,Li-Xia Bai,Jin-Chang Guo READ MORE > Piezoelectric–flexoelectric coupling in bent Janus MoSSe: An analytical modeling and first-principles study Xinming Guo,Dongliang Jia,Bolun Zhang,Jiale Lv,Hongtao Yan,Dan Tan READ MORE > A computational investigation on the counterion-aided thermal and photo isomerizations of potassium ion-coordinated butterfly crown ether Dilawar Singh Sisodiya,Anisha Mishra,Anjan Chattopadhyay 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