Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  March 2026 Topic Alert Introduction to supervised machine learning for physics students Jan Tobochnik,Harvey Gould READ MORE > Design, characterization, and dynamic behavior of atomically dispersed Pt catalysts for water splitting and oxygen reduction: From experimental insights to machine-learning-assisted analysis Shuai Kang,Wendi Yang,Huan Li,Ziming Zhao,Wenqiang Lu,Longxing Su READ MORE > Direct observation of lateral hole migration in the charge trap layer of an inhomogeneous flash memory device J. Hwang,J.-H. Bae,M.-K. Park,J.-H Lee READ MORE > Multiscale design of Au-based alloys for improved plasmon delivery and nanoheating in near-field transducers Okan K. Orhan,Frank Daniel Bello,Nicolás Abadía,Ortwin Hess,John F. Donegan,David D. O'Regan READ MORE > Performance of heterostructural TaC/AlGaN Schottky diodes based on first principles electronic structure properties Sharad Mahatara,M. V. S. Chandrashekhar,Stephan Lany READ MORE > Breaking of time-reversal symmetry and Onsager reciprocity in chiral molecule interfaced with an environment Jonas Fransson READ MORE > OptOrbFCI-CD: Combining optimal orbital selection and Cholesky decomposition for accurate and efficient full configuration interaction Zhiyuan Zhang,Zhenlin Zhang,Yingzhou Li,Wei Hu,Jinlong Yang READ MORE > Understanding deformation behavior of gold film induced by ultrafast laser with different fluences Songhua Zhou,Hong Shen READ MORE > Multiscale modeling of gallium nitride atomic layer etching in chlorinated plasmas: A combined dynamic global model, ab initio, and kinetic Monte Carlo approach T. Rasoanarivo,C. Mannequin,I. Braems,E. Sala,F. Roqueta,M. Boufnichel,A. Rhallabi READ MORE > Discrete electron emission A. Jónsson,K. Torfason,A. Manolescu,Á. Valfells READ MORE > Differences effect of dominant charge dynamics between fullerene and non-fullerene photocatalysts on the degradation for neonicotinoid insecticides Kang Zhang,LinJi Yang,Kuo Wang,Juan Meng,Jiahao Deng,Ziye Chen,Zhiyan Peng,Zhiming Feng,Jiangtao Wu,Di Huang,Tao Liu READ MORE > Mechanisms of CO2 geological storage in shale organic nano-slits: A molecular simulation study Lu Zhang (张路),张路,WenShuo Yang (杨文硕),杨文硕,Jingang Fu (付金刚),付金刚,Hongbin Liang (梁洪彬),梁洪彬,Mingda Dong (董明达),董明达,Kuilin Jiang (蒋葵霖),蒋葵霖,JiaJia Bai (白佳佳),白佳佳,Wende Yan (严文德),严文德 READ MORE > Numerical optimization of the production of Kr nuclear isomer in laser–cluster interaction M. V. Sedov,J. Feng,L. Chen,I. Yu. Skobelev READ MORE > Coupled effects of gap width and tube length on water transport through disjoint carbon nanotubes Quan Tang,Shu-Peng Wang,Shuai Zhu,Zhen-Yan Lu,Rong-Yao Yang READ MORE > A novel method for thermal noise reduction, enabling measurements of broadband, low-amplitude electron temperature fluctuations using individual radiometer channels C. Yoo,G. D. Conway,J. Schellpfeffer,R. Bielajew,K. Höfler,D. J. Cruz-Zabala,D. Cusick,W. Burke,B. Vanovac,A. E. White,ASDEX Upgrade Team READ MORE > Neutrino detection via spin precession of polarized helium-3 Peter Cabauy,Noah Sennett READ MORE > Influence of cerium doping on the structural, electronic, and optical properties of rutile titanium dioxide: A DFT approach Desta Regassa Golja,Megersa Olumana Dinka,Dereje Gelanu Dadi,Umer Sherefedin READ MORE > First-principles study of tunable anisotropy in silicon superlattices for directionally selective channels Cristian M. Rebolledo Espinoza,Geoffrey Pourtois,Michel Houssa,Aryan Afzalian READ MORE > Influence of finite-temperature degeneracy and superthermal ions on dust-acoustic solitary structures Rupak Dey (রূপক দে),রূপক দে,Gadadhar Banerjee (গদাধর ব্যানার্জী),গদাধর ব্যানার্জী READ MORE > Beyond the surface: Investigating CO2 electroreduction pathways on copper foil Neda Irannejad Najafabadi,Dan Li,Varun Raj Damerla,Tianyuan Chen,Rebecka Lindblad,Peter Broqvist,Jolla Kullgren,Jiefang Zhu,Jacinto Sá READ MORE > Ferroelectric control of the layer-polarized anomalous Hall effect in a 2D TiClAsH bilayer via superposition engineering Cong Li,Jia Li,Hongli Zhang,Xiaolong Wang,Tong Wei,Limin Liu,Linyang Li,Guodong Liu READ MORE > Probing optical anisotropy and stability of NbOCl2 and NbOI2 using Mueller matrix spectroscopic ellipsometry Jianing Sun,Rafał Korlacki,Hong Liu,Ziyu Wang,Ruihuan Duan,Zheng Liu READ MORE > Small polaron hopping conduction mechanism in Mg-doped LaMnO3 ceramics Jingkang Feng,Qiang Tu,Ruifeng Wu,Qing Zhao,Aimin Chang,Yi Sun,Shala Bi,Zhilong Fu READ MORE > Triple point-type morphotropic phase boundary in ferromagnetic (1 − x)TbFe2–xNdFe2 system and corresponding magnetoelastic response Adil Murtaza,Wen-Liang Zuo,Haoyi Wu,Xiaobin Guo,Awais Ghani,Wei Zhang,Sen Yang,Yang Ren READ MORE > Low-field Landau-level crossings in ABA pentalayer graphene revealed by sequential plateau disappearances Youngwoo Nam,Daewon Gu,Jaemin Lee,Hyelang Lee READ MORE > Deep learning of committor for ion dissociation and interpretable analysis of solvent effects using atom-centered symmetry functions Kenji Okada,Kazushi Okada,Kei-ichi Okazaki,Toshifumi Mori,Kang Kim,Nobuyuki Matubayasi READ MORE > Impact of random spatial truncation and reciprocal-space binning on the detection of hyperuniformity in disordered systems Yuan Liu (刘源),刘源,Xurui Li (李旭瑞),李旭瑞,Jianxiang Tian (田建祥),田建祥,Xunwang Yan (闫循旺),闫循旺,Ge Zhang (张格),张格 READ MORE > Systematic selection of symmetry functions for transferable neural network potentials in coarse-grained molecular modeling Maksim Posysoev,Alexander P. Lyubartsev READ MORE > Fast calculation of plasmonic metals nanofilms permittivity in THz–ultraviolet range A. S. Teplinskaia,A. S. Fedorov READ MORE > Activation energies in the grand canonical ensemble: Diffusion of methane in a zeolite Anjali Radhakrishnan,Micah L. Welsch,Brian B. Laird,Ward H. Thompson READ MORE > Molecular spectroscopy-based temperature diagnosis of hypervelocity impact products in Al/PTFE reactive structural materials Xiaopeng Huang,Guosen Wang,Hai Liu,Anhua Shi,Chuanyu Zhang,Zhaoxia Ma READ MORE > Reducing weighted ensemble variance with optimal trajectory management Won Hee Ryu,John D. Russo,Mats S. Johnson,Jeremy T. Copperman,Jeffrey P. Thompson,David N. LeBard,Robert J. Webber,Gideon Simpson,David Aristoff,Daniel M. Zuckerman READ MORE > Calculation and analysis of exciton couplings via a subsystem formulation of the GW-Bethe–Salpeter equation Sarathchandra Khandavilli,Arno Förster,Lucas Visscher READ MORE > Atom-centered electric multipole moments dynamically generated from QM/MM MD simulations Andrea Levy,Andrej Antalík,Jógvan Magnus Haugaard Olsen,Ursula Rothlisberger READ MORE > Water structure and dynamics under distinct microheterogeneity in DMSO–water and acetone–water mixtures Ravi Singh,G. Siva Kumar,Jonghyuk Ryu,Jun-Ho Choi READ MORE > Modeling high-order harmonic generation in quantum dots using a real-space tight-binding approach Martin Thümmler,Alexander Croy,Ulf Peschel,Stefanie Gräfe READ MORE > Prefetch parallelization and optimization of Monte Carlo in the grand canonical, isothermal-isobaric, and Gibbs ensemble Harold W. Hatch READ MORE > Toward accurate mixed quantum classical simulations of vibrational polaritonic chemistry Muhammad R. Hasyim,Arkajit Mandal,David R. Reichman READ MORE > Shadow excited state molecular dynamics with the ΔSCF method O. Jonathan Fajen,Oscar Grånäs,Todd J. Martínez,Anders M. N. Niklasson READ MORE > Photoelectron spectroscopy of HCCS radical M. Drissi,G. A. Garcia,B. Gans,S. Boyé-Péronne,H. R. Hrodmarsson,L. Nahon,J.-C. Loison READ MORE > Quantifying electron correlation effects in ethanol decomposition pathways L. Cândido,G.-Q. Hai READ MORE > Thermoelectric properties of two-dimensional topological insulators TlBi and TlSb L. J. Gong,R. S. Cheng,Q. Z. Han,J. Yang,H. L. Shi,Y. H. Zhao,L. J. Shi,Z. T. Jiang READ MORE > Digital discovery of distorted-P1 molybdenum ditelluride and its significance in resistive switching Sourav Guha,Padmapriya K,Santanu Mahapatra READ MORE > Full-dimensional investigation of the photoionization spectrum of benzonitrile Mamilwar Rani,Yarram Ajay Kumar,Susanta Mahapatra READ MORE > Photochemistry in plasmonic cavities: From perturbative to strong coupling regime Federico Mellini,Oriol Vendrell READ MORE > How simple can you go? An off-the-shelf transformer approach to molecular dynamics Max Eissler,Tim Korjakow,Stefan Ganscha,Oliver T. Unke,Klaus-Robert Müller,Stefan Gugler READ MORE > Dynamics of iodine geminate recombination in supercritical xenon solvent: Caging effect M. Mirakhory,A. Majumdar,M. Ihme,A. C. T. van Duin READ MORE > Photodissociation dynamics of the OCS + hv → CO(1Σ+) + S(3PJ=2, 1, 0) in the first UV absorption band Xiaolan Zou,Qian Xiao,Sha Tan,Xueming Yang,Shengrui Yu READ MORE > Non-equivalent local excitations and conformation dependent charge transfer in N,N-dimethylethylenediamine Dongdong Wang,Jiajun Ma,Piao Xu,Yanmei Wang,Jinyou Long,Song Zhang READ MORE > Non-Markovian dynamics in ice nucleation Pablo Montero de Hijes,Sebastian Falkner,Christoph Dellago 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