Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  December 2025 Topic Alert ALL ARTICLES > A Hands-On Activity for Introducing Gauss's Law Benjamin E. Levy,Stephanie N. Cudo,Anthony N. Kuchera,Mario Belloni READ MORE > Orbital motion of primordial black holes crossing Sun-like stars Vitorio A. De Lorenci,David I. Kaiser,Patrick Peter READ MORE > Screened superexchange mechanism for superconductivity applied to cuprates Patrick Navez READ MORE > The effect of H2 pressure on the reduction of CeO2 nanocrystals Oleksii Bezkrovnyi,Piotr Kraszkiewicz,Michael Vorochta READ MORE > Cues for vertical localization in the upper median plane: Integrating directional band theory and parametric notch-peak model Kazuhiro Iida,Fuka Nakamura READ MORE > Three-step formation of diamonds in shock-compressed hydrocarbons: Dissociation, species separation, and nucleation Bo Chen,Qiyu Zeng,Xiaoxiang Yu,Jiahao Chen,Shen Zhang,Dongdong Kang,Jiayu Dai READ MORE > Characteristics and mechanisms for a new damage region near the loading side of polycrystalline aluminum with helium bubbles under strongly decaying shock waves Tingting Zhou,Fuqi Zhao,Anmin He,Pei Wang READ MORE > Ab initio density functional theory approach to warm dense hydrogen: From density response to electronic correlations Zhandos A. Moldabekov,Xuecheng Shao,Hannah M. Bellenbaum,Cheng Ma,Wenhui Mi,Sebastian Schwalbe,Jan Vorberger,Tobias Dornheim READ MORE > Intelligent screening of porous materials: A review of active-learning approaches in MOF research Etinosa Osaro,Yamil J. Colón READ MORE > First-principles investigation on pressure-induced phase transitions and electronic properties in GeTe Zheting Zhang (张哲艇),张哲艇,Liyuan Chen (陈丽媛),陈丽媛,Li Chen (陈立),陈立,Lin Wang (王林),王林,Kai Jiang (姜凯),姜凯 READ MORE > Adsorption–flow coupling model for quantifying the transport mechanism of shale oil under nanoconfinement effects Wen Tian (田雯),田雯,Xinyue Zhang (张欣悦),张欣悦,Rui Jing (景瑞),景瑞,Xinlong Hua (华欣龙),华欣龙,Xue Han (韩雪),韩雪,Bing Liu (刘冰),刘冰,Wenjing Fang (房文静),房文静,Peiwen Xiao (肖沛文),肖沛文 READ MORE > Nanofluid heat transfer and boiling enhancement mechanism: A molecular dynamics study Xiaotong Ren (任笑彤),任笑彤,Dayuan Yuan (袁大元),袁大元,Liuyang Zhang (张留阳),张留阳,Chao Li (李超),李超,Shengqiang Shen (沈胜强),沈胜强 READ MORE > Sheffer polynomials and the s-ordering of exponential boson operators Robert S. Maier READ MORE > Efficient localization method of lost circulation zone based on dynamic temperature response Guanyi Shang,Yongcun Feng,Xiaorong Li,Binqi Zhang,Xiaowei Zhang READ MORE > Floquet lattice solitons in zigzag modulated waveguide arrays with zero average modulation: Exponential localization and linear stability Magnus Johansson,Goran Gligorić,Aleksandra Maluckov,Petra P. Beličev,Rodrigo A. Vicencio,Milutin Stepić READ MORE > Competing structures in a minimal double-well-potential model of condensed matter Julyan H. E. Cartwright,Bruno Escribano,Sándalo Roldán-Vargas,C. Ignacio Sainz-Díaz READ MORE > Inertial migration of toroid-like and worm-like polymer micelles in a rectangular nanochannel Jingyi Wang,Qiaoyue Chen,Danfeng Liu,Lili Zhang,Mingming Ding READ MORE > Localized stem structures in soliton reconnection of the asymmetric Nizhnik-Novikov-Veselov system Feng Yuan,Jingsong He,Yi Cheng READ MORE > Broadband sub-array decoupling for tightly coupled arrays to radiate ultrawideband pulses based on surface-wave-induced absorption method Shaofei Wang,Wenyue Tang,Wanting Liu,Zefei Kou,Yanzhao Xie READ MORE > P-type dipole element screening and diffusion analysis in gate stacks by first-principles calculations Yang Liu,Peng Peng,Zhong-Shan Xu,Yu-Chun Li,Xiao-Na Zhu,David Wei Zhang,Shao-Feng Yu READ MORE > Analysis of material removal behavior and subsurface damage in linear polishing of silicon wafers with tangential vibration on rough surfaces Shuilin Rao,Yong Li,Yilang Tu,Shenlin Wang,Dan Zhu,Jianfang Wang READ MORE > Numerical study of the gas flow characteristics formed by composite nozzles under oxygen blowing conditions Tetiana Golub,Lavr Molchanov,Oleksandr Minai,Andrii Koveria READ MORE > Monte Carlo methods, 70 years after "Equation of state calculations by fast computing machines" by Nicholas Metropolis, Arianna Rosenbluth, Marshall Rosenbluth, Augusta Teller, and Edward Teller (1953) Edward J. Maginn,J. Ilja Siepmann,Kristen A. Fichthorn,Daan Frenkel,Yuko Okamoto,Werner Krauth,Claudia Filippi READ MORE > A cautious user's guide in applying HMMs to physical systems M. Schweiger,A. Saurabh,S. Pressé READ MORE > Universal structure in the relaxation of photoactive proteins Philipp Janke,Emanuel Dorbath,Gerhard Stock,Peter Hamm READ MORE > Unraveling quantum size-dependent optical phenomena in hot carrier quantum well structures Nil Selen Aydin,Leopold Rothmayer,Nabi Isaev,Pavel Avdienko,Nori N. Chavira Leal,Kai Müller,Jonathan J. Finley,Gregor Koblmüller,Hamidreza Esmaielpour READ MORE > Investigation of the structure, magnetic properties, and magnetocaloric effect of Gd2WO6 compound Zhihong Hao,Xiaojuan Wang,Gensong Zhu,Yao Liu,Taosheng Zhong,Lina Zhang,Changwang Yuan,Licheng Xiao,Hui Liu,Juguo Zhang,Junlong Qiu READ MORE > Time-dependent density functional theory investigation of the formation of from alkanes C. Jiang,Samuel S. Taylor,Kedong Wang,Cody L. Covington,Kalman Varga READ MORE > System–bath modeling in vibrational spectroscopy via molecular dynamics: A machine learning framework for hierarchical equations of motion (HEOM) Kwanghee Park,Ju-Yeon Jo,Yoshitaka Tanimura READ MORE > The uncharted space of non-Hermitian solutions to the Hartree–Fock and Kohn–Sham equations Matthias Ernzerhof,Mohamed Loutis,Pierre-Olivier Roy,Didier Mayou READ MORE > Mass-zero constrained molecular dynamics for electrostatic interactions Federica Troni,Davide Grassano,Jayashree Narayan,Benoît Roux,Sara Bonella READ MORE > DLPNO-MP2 for periodic systems. I. Periodic boundary conditions Arman Nejad,Andrew Zhu,Kesha Sorathia,David P. Tew READ MORE > DLPNO-MP2 for periodic systems. II. Megacell embedding Andrew Zhu,Arman Nejad,Poramas Komonvasee,Kesha Sorathia,David P. Tew READ MORE > Optimizing unitary coupled cluster wave functions on quantum hardware: Error bound and resource-efficient optimizer Martin Plazanet,Thomas Ayral READ MORE > Equivariant machine learning of electric field gradients—Predicting the quadrupolar coupling constant in the MAPbI3 phase transition Bernhard Schmiedmayer,Jop W. Wolffs,Gilles A. de Wijs,Arno P. M. Kentgens,Jonathan Lahnsteiner,Georg Kresse READ MORE > Sum-frequency vibrational spectroscopy of interfacial water under Fermi resonance Ren-Hui Zheng,Wen-Mei Wei READ MORE > Multi-reference perturbation theories based on the DOCI wavefunction Yutaro Otani,Kaho Nakatani,Naoki Nakatani READ MORE > Ehrenfest dynamics with spontaneous localization Anderson A. Tomaz,Rafael S. Mattos,Saikat Mukherjee,Mario Barbatti READ MORE > Scalable machine learning model for energy decomposition analysis in aqueous systems Hossein Tahmasbi,Michael Beerbaum,Bartosz Brzoza,Attila Cangi,Thomas D. Kühne READ MORE > A simple extension of the Nosé thermostat Haobin Wang,Hai Lin READ MORE > Structure and dynamics of sulfur vacancies in monolayer MoS2 studied by DFT-based machine learning potentials Adam Hložný,Ján Brndiar,Michele Casula,Ivan Štich READ MORE > A tuned double hybrid range-separated functional: Accurate reproduction of inverted singlet–triplet gap Shirumoni Bhuyan,Bharati Gogoi,Minu Phukan,Simanta Neog,Manash Protim Borpuzari READ MORE > Dissociative photoionization of SF6 via the A/B 2T1u/2T2u ionic state using TPEPICO velocity map imaging and density functional theory calculations Xinlang Yang,Yan Chen,Tongpo Yu,Ying Liu,Shilin Liu,Xiaoguo Zhou READ MORE > Phonon-limited mobility in H/F-functionalized nanotubes with 1D π-chains V. L. Katkov,V. A. Osipov READ MORE > Intriguing methylation effects in cobaltocene revealed by high-resolution MATI spectroscopy and ab initio calculations of (η5-C5H4Me)2Co S. Yu. Ketkov,S.-Y. Tzeng,E. A. Rychagova,A. N. Lukoyanov,G. V. Markin,W.-B. Tzeng READ MORE > Effect of polar and non-polar media on photoinduced ring-opening of 1,3-cyclohexadiene: A QM/MM-based surface hopping approach Biman Medhi,Manash Pratim Sarmah,Madhab Morang,Manabendra Sarma READ MORE > The C60⋯piperidine complex: An excellent model system to evaluate computational methods for noncovalent interactions between fullerenes and saturated organic molecules Yu Zhang,Weizhou Wang,Yi-Bo Wang READ MORE > Photodissociation dynamics of energized H2COO: Formation of molecular products Cangtao Yin,Silvan Käser,Meenu Upadhyay,Markus Meuwly READ MORE > Protonated phosphorus mononitride: Spectroscopic parameters and formation routes relevant for astrochemistry D. Comte,M. Melosso,S. Alessandrini,L. Bizzocchi,V. M. Rivilla,I. Jiménez-Serra,C. Puzzarini READ MORE > Matrix infrared spectroscopic studies of a singlet heptafulvene carbene (C9H6) in solid neon Tao You,Yao-Yao Nie,Cong Wang,Meng-Xiang Gao,Danyang Li,Jiwen Jian READ MORE > Follow us on social media   Copyright © 2025 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