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 2025 Topic Alert ALL ARTICLES > Theoretical aspects of Dexter-type excitation energy transfer for understanding optical phenomena on photosynthetic systems Shunsuke Yabu,Hirofumi Sato,Masahiro Higashi READ MORE > Investigating the hyperparameter space of deep neural network models for reaction coordinates Kyohei Kawashima,Takumi Sato,Kei-ichi Okazaki,Kang Kim,Nobuyuki Matubayasi,Toshifumi Mori READ MORE > Exploring the integration of AR/VR technologies in omic sciences: A new dimension in education and research Selvalingeshwaran Ravi,Jotheeswaran Murali,Lokesh Suresh,Ajay Mohan,Vivek Chidambaram READ MORE > A microscopic perspective on liquid–vapor interfaces: Defining transitioning molecules in argon phase equilibrium via molecular dynamics simulations Gediminas Skarbalius (Gediminas Skarbalius),Gediminas Skarbalius,Algis Dziugys (Algis Džiugys),Algis Džiugys,Edgaras Misiulis (Edgaras Misiulis),Edgaras Misiulis,Robertas Navakas (Robertas Navakas),Robertas Navakas READ MORE > Transport characteristics of shale gas under the interaction of roughness and water saturation in amorphous kerogen nanopores Weihong Peng (彭维红),彭维红,Haoyi Wang (王浩屹),王浩屹,Xiaoyu Liu (刘小雨),刘小雨,Wei Zhang (张薇),张薇 READ MORE > An atomic-scale fluidic diode based on hexagonal nanopores in bilayer molybdenum disulfide Yajie Cao,Wenyuan Wang,Wen-Tong Geng,Jianlong Kou READ MORE > Coupling dynamics of gap resonance and heave motion of floating box in front of a fixed box Hao Liu,Zhi-Wei Song,Sheng-Chao Jiang,Zhong-kai Yang,Lin Lu READ MORE > Characterization of the same dimensional crew-cut and star-like micelles by flow-driven translocation through a nanochannel Mantang Zhou,Danfen Liu,Qiaoyue Chen,Lili Zhang,Mingming Ding READ MORE > Plasma-activated water: Effects of gas–liquid interface interaction and discharge intensity on activation properties Juan Wang,Miao Wang,Junlin Fang,Shaofeng Xu,Ying Guo,Ke Ding,Jianjun Shi READ MORE > First-principles study on enhanced magnetocrystalline anisotropy of Fe2P-type alloys B. Khongorzul,T. Ochirkhuyag,P. Taivansaikhan,Kh. Odbadrakh,D. Odkhuu READ MORE > Effect of Mn-substitution on coercivity of SrFe8Al4O19 nanocrystals Pramanand Joshi,Hur Abbas,Tej Raj Karki,Jeotikanta Mohapatra,J. Ping Liu READ MORE > A one-way coupling method from the two-layer Boussinesq model to the Reynolds-averaged Navier–Stokes solver for simulating wave–structure interactions Li Xiao (肖理),肖理,Kezhao Fang (房克照),房克照,Minghan Huang (黄明汉),黄明汉,Zhongbo Liu (刘忠波),刘忠波,Hong Jin (金红),金红 READ MORE > Study on the coupling characteristics between cavitation flow and turbine runner considering the change of acoustic speed Wei Wang,Xingxing Huang,Shanghong Zhang,Zhengwei Wang,Ruoxi Jing,Miao Guo READ MORE > Structural phase stability and intrinsic magnetic properties of SmFe11Ti with interstitial B, N and C atoms D. Sodkhuu,N. Tsogbadrakh,N. Jargalan,D. Odkhuu READ MORE > The impact of complex defect pairs on SnO2 surface: Insight from first-principles calculations Qiuli Zhang,Yu Zhuang,Shurong Wang,Qiaogang Song,Youbo Dou,Hongwen Zhang,Wenjing Lu,Shiyan Yang,Xihua Zhang,Yuan Wu,Xianfeng Jiang READ MORE > Scanning SQUID characterization of strained multiferroic iron substituted gadolinium orthochromite thin film J. Bedard,J. Pfund,M. Jain,I. Sochnikov READ MORE > The electronic structure, crystal fields, and magnetic anisotropy in RECo5 magnets Zhen Zhang,Andrey Kutepov,Leonid Pourovskii,Vladimir Antropov READ MORE > Transition metals: Matching microscopic quantum dynamics with macroscopic magnetic order Václav Janiš,Mukesh Khanore READ MORE > Axial and dimensional effects on cryogenic magnetic properties in ab-plane of van-der-Waals antiferromagnet GdTe3 Qing Guo,Ren-bo Li,Wan-ying Tang,Xiao-ye Zhou,Qiu-Shi Wang,Shuang-Long Chen,Zhu-Feng Shao,Hui-Ling Zheng,Min Zhong,Peng Liu,Xueting Zhao,Jiwei Yao READ MORE > Pressure effect on electronic and optical properties of noncentrosymmetric LaPtGe3 studied by ab initio method Md. Karimul Islam,Nilufer Yesmin Tanisa,Mosfiqur Rahman,Abul Monsur Musa,Tareque Aziz,Md. Moiful Alam,Asif Pervez READ MORE > Coupled pseudo-magnetic field and valley spin in photonic crystals Shiyu Liu,Yuting Yang,Mingxuan Li,Bin Yang,Xiaopeng Shen,Liwei Shi,Wei Zhao,Zhi Hong Hang READ MORE > Non-equilibrium molecular motion and interface heat transfer in supersonic rarefied flows Quan Han (韩权),韩权,Haitao Xia (夏海涛),夏海涛,Weiyu Chen (陈伟宇),陈伟宇,Gensheng Wu (伍根生),伍根生,Juan Li (李娟),李娟,Zhiyong Wei (魏志勇),魏志勇,Fei Zheng (郑斐),郑斐,Chenbo Ma (马晨波),马晨波 READ MORE > Implementing an enhanced AR based application for chemistry teaching and learning practice Swati Singh,Amanpreet Kaur READ MORE > Perspective on doublet electroluminescence from organic radicals You-Jun Yu,Feng Li READ MORE > Strain-induced κ-to-β phase transition and intermediate layer formation at the κ-Ga2O3/β-Ga2O3 interface Songhao Gu,Ke Xu,Mei Cui,Fang-Fang Ren,Shulin Gu,Rong Zhang,Jiandong Ye READ MORE > Efficient chiral high harmonic generation in quasi-BIC silicon metasurface Yingfei Yi,Hong Duan,Haoxuan He,Song Yang,Ying Zhang,Lulu Wang,Zuhong Xiong,Chenggui Gao,Chaobiao Zhou READ MORE > Ultrafast interfacial charge transfer regulation in organo-metal perovskites through bandgap engineering Zongtao Huang,Nan Gong,Shijie Du,Wei Kong,Junpeng Deng,Bohong Zheng,Yilun Zhao,Lin Ma READ MORE > Two-dimensional valley-layer coupling heterostructures Bo Chen,Jian Liu,Lin Xue,Zhi Yang,Yong-Jia Zhang READ MORE > Unraveling the highly anisotropic optoelectronic, mechanical, and piezoelectric properties of monolayer SbP3 Xiaoyu Huang,Chun-Yao Niu,Yongsong Luo,Jinbing Cheng,Peng Bi,Zongjin Hu,Qiang Zhang,Yu Jia READ MORE > Temperature effect of the pressure coefficients for multi-phonon coupling in B3-ZnS Binbin Wu,Yuru Lin,Yu Li,Xue Chang,Yu Tao,Jingyi Liu,Li Lei READ MORE > Dzyaloshinskii–Moriya interaction and current-induced magnetization switching in ferrimagnetic [Co/Gd]N multilayers Junpeng Pan,Yangping Wang,Zheng Li,Kun Zheng,Jing Meng,Dongmei Jiang,Tian Shang,Yang Xu,Qingfeng Zhan READ MORE > Charge balance effect on the phase stability and reliability in doped HfO2-ZrO2 superlattice films for further DRAM capacitors: A first-principles study Ting Zhang,Maokun Wu,Miaojia Yuan,Yichen Wen,Yilin Hu,Xuepei Wang,Boyao Cui,Jinhao Liu,Yishan Wu,Hong Dong,Feng Lu,Wei-Hua Wang,Pengpeng Ren,Sheng Ye,Hong-Liang Lu,Runsheng Wang,Zhigang Ji,Ru Huang READ MORE > Fano interference in single-molecule transistors Yiping Ouyang,Rui Wang,Zewen Wu,Deping Guo,Yang-Yang Ju,Jun Chen,Minhao Zhang,Danfeng Pan,Xuecou Tu,Shuai Zhang,Lin Kang,Jian Chen,Peiheng Wu,Xuefeng Wang,Jianguo Wan,Wei Ji,Xianghua Kong,Yuan-Zhi Tan,Fengqi Song READ MORE > Enhancing excited-state population of perylenequinone photosensitizer with asymmetric laser pulses Yongkang Lyu,Yu Zhao,Qingtian Meng,Changzhe Zhang READ MORE > Strained Fe-doped ferromagnetic semiconductor (In,Fe)As thin films grown on InP (001) substrates: Ferromagnetism and electronic structure Hirotaka Hara,Keita Ishihara,Le Duc Anh,Hikari Shinya,Hiroshi Katayama-Yoshida,Masaaki Tanaka READ MORE > Ruddlesden–Popper and perovskite phases as a material platform for altermagnetism Fabio Bernardini,Manfred Fiebig,Andrés Cano READ MORE > A significant enhancement in thermal conductivity of plastic crystals under compressive strain by deep potential molecular dynamics Yangjun Qin,Zhicheng Zong,Junwei Che,Tianhao Li,Haisheng Fang,Nuo Yang READ MORE > Fluid flow inside slit-shaped nanopores: The role of surface morphology at the molecular scale Giorgia Marcelli,Tecla Bottinelli Montandon,Roya Ebrahimi Viand,Felix Höfling READ MORE > Method-independent cusps for atomic orbitals in quantum Monte Carlo Trine Kay Quady,Sonja Bumann,Eric Neuscamman READ MORE > A relativistic third-order algebraic diagrammatic construction theory for electron detachment, attachment, and excitation problems Sudipta Chakraborty,Tamoghna Mukhopadhyay,Malaya K. Nayak,Achintya Kumar Dutta READ MORE > Revealing correlation mechanisms through nonorthogonal multiconfiguration self-consistent field calculations Zihui Song,Jonathan S. Bersson,Lee M. Thompson READ MORE > Langevin integration for isothermal–isobaric condition with a large time step Jaewoon Jung,Yuji Sugita READ MORE > Attaining high accuracy for charge-transfer excitations in non-covalent complexes at second-order perturbation cost: The importance of state-specific self-consistency Nhan Tri Tran,Lan Nguyen Tran READ MORE > Learning transition path and membrane topological signatures in the folding pathway of bacteriorhodopsin (BR) fragment with artificial intelligence Hindol Chatterjee,Pallab Dutta,Martin Zacharias,Neelanjana Sengupta READ MORE > Quantum electrodynamic corrections for molecules: Vacuum polarization and electron self-energy in a two-component relativistic framework Kjell Janke,Andrés Emilio Wedenig,Peter Schwerdtfeger,Konstantin Gaul,Robert Berger READ MORE > Function domains and the universal matrix functional of multi-state density functional theory Yangyi Lu,Jiali Gao READ MORE > Hamiltonian replica-exchange method α-REMD for ring spearing elimination in polymers Artem Yu Kunitsyn,Nadezhda A. Nekrasova,Nikolai V. Krivoshchapov,Eugeny V. Alexandrov,Alexander A. Pavlov,Michael G. Medvedev READ MORE > Numerically stable resonating Hartree–Fock Ericka Roy Miller,Shane M. Parker READ MORE > Assessing the performance of coupled-trajectory schemes on full-dimensional two-state linear vibronic coupling models Peter Schürger,Lea M. Ibele,David Lauvergnat,Federica Agostini READ MORE > Stereodynamics of cold HD and D2 collisions with He Bikramaditya Mandal,Konrad Patkowski,Pablo G. Jambrina,F. Javier Aoiz,Naduvalath Balakrishnan 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 because you opted in to receive free content alerts from AIP Publishing. Please do not reply to this email, this email address is not monitored. If you no longer wish to receive emails from us then please unsubscribe or amend your settings. 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