Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  August 2025 Topic Alert ALL ARTICLES > New carbon materials: Advancing the frontier of carbon-based science and technology Fengxia Geng,Wencai Ren READ MORE > Growth of single-crystalline 2D materials for advanced quantum sensing devices Neeraj Goel,Aditya Kushwaha,Manasvi Raj,Aswin A,Rajneesh Chaurasiya,Nitin Babu Shinde,Anway Pradhan,Rishibrind Kumar Upadhyay READ MORE > Proton radiation effects in indium oxide using cascade molecular dynamics simulations Sogol Karami,Tatchen B. Kum,Ahmad R. Kirmani,Niaz Abdolrahim READ MORE > Phonon transport across Si/Ge interfaces with amorphous interlayers: Elastic–inelastic phonon competition Jincheng Yue,Shuang Tian,Yingzhou Liu,Dengke Ma,Shiqian Hu READ MORE > Effect of tailoring interlayer Dzyaloshinskii–Moriya interaction chirality on domain wall propagation Guocai Wang,Lei Guo,Hua Su,Huaiwu Zhang,Xiaoli Tang READ MORE > Curvature-induced magnetic anisotropy in two-dimensional magnetic semiconductor CrSBr Xin Zhang,Xiaofang Chen,Jingshan Qi READ MORE > Evolution of surface morphology from Stranski–Krastanov growth mode to step-flow growth mode in InSbBi thin films Chandima Kasun Edirisinghe,Anuradha Wijesinghe,Anjali Rathore,Pradip Adhikari,Christopher Rouleau,Joon Sue Lee READ MORE > Structural, electronic, and thermodynamic properties of Li3X (X = N, P, As) compounds for solid-state lithium-ion batteries A. Benamrani,M. A. Ghebouli,Faisal Katib Alanazi,M. Fatmi,B. Ghebouli,S. Alomairy,M. Çakmak READ MORE > Investigation of highly diffusive point defects during silicon plasma etching Nobuyuki Kuboi,Koichiro Saga,Yasufumi Miyoshi,Takashi Hamano,Shoji Kobayashi,Yoshiya Hagimoto,Koji Eriguchi READ MORE > Linear scaling coefficient between exciton binding energy and quasiparticle bandgap in two-dimensional tetragonal crystals Li Xiang,Qiyao Yang,Juexian Cao,Wangping Xu READ MORE > Strain engineering of photoinduced anomalous Hall effect in topological insulator Sb2Te3 Tengfei Liu,Xiyu Hong,Zongkai Lin,Jiayi Qiu,Shuying Cheng,Yunfeng Lai,Yonghai Chen,Ke He,Jinling Yu READ MORE > Resistance hysteresis in paramagnetic tungsten nitride (W5N6) Wei-Chen Lin,Sheng-Zong Chen,Yong-Cheng Lai,Hao-Chen Yeh,Hao-Ting Chin,Deng-Chi Wang,Mu-Chen Shih,Feng-Chuan Chuang,Mario Hofmann,Chiashain Chuang,Pei-hsun Jiang,Ya-Ping Hsieh,Chi-Te Liang READ MORE > Negative differential friction predicted in a 2D GaInS3 homojunction with multiple sliding pathways Mengbing Liu,Xiaobo Shi,Xingxu Meng,Yaxin Pan,Huabing Yin READ MORE > Hybrid Co/2D-WSe2-based THz spintronic emitter with tunable polarization A. M. Buryakov,A. V. Gorbatova,P. Y. Avdeev,E. D. Lebedeva,N. S. Gusev,E. A. Karashtin,I. Yu. Pashen'kin,M. V. Sapozhnikov,E. D. Mishina READ MORE > The suppression effect of Mg doping on oxygen redox in Mn-based layered oxide cathodes for sodium-ion batteries Jie Liu,Renbin Liu,Jian Lang,Yunyu Song,Chaojie Wang,Can Wei,Yaowen Cui,Yu Xia,Hongsen Li READ MORE > Simultaneous enhancement of Na-ion diffusion and electronic conduction in Na3V2(PO4)2F3 cathode material by Ga doping and N-doped carbon Biao-Yang Li,Chang Sun,Lu-Lu Zhang,Ze-Rong Deng,Hua-Bin Sun,Hang Lei,Xue-Lin Yang READ MORE > Comparative study of divacancies in 3C-, 4H-, and 6H-SiC Danial Shafizadeh,Joel Davidsson,Takeshi Ohshima,Nguyen Tien Son,Ivan G. Ivanov READ MORE > Insights into low electronic and ultrahigh ionic conductivities of sodium tantalum oxychlorides NaTaOxCl6−2x in crystalline and amorphous phases Tae-Il Ri,Jong-Guk Pak,Song-Hyok Choe,Kum-Chol Ri,Chol-Jun Yu READ MORE > Circumventing problems introduced by matrix asymmetry in collocation calculations of vibrational spectra by exploiting near symmetry Luca Corneo,Tucker Carrington, Jr READ MORE > Extension of the Fermi–Amaldi functional to fractional electron number Ivan P. Bosko,Viktor N. Staroverov READ MORE > Vibronic spectrum of pyrazine: New insights from multi-state-multi-mode simulations parameterized with equation-of-motion coupled-cluster methods Paweł Wójcik,Hanna Reisler,John F. Stanton,Anna I. Krylov READ MORE > Mitigating error cancellation in density functional approximations via machine learning correction Zipeng An,JingChun Wang,Yapeng Zhang,Zhiyu Li,Jiang Wu,Yalun Zheng,GuanHua Chen,Xiao Zheng READ MORE > Neuromorphic heat transport effects in a molecular junction Renai Chen,Galen T. Craven READ MORE > Molecular dynamics of ice-active solutions at ice–water interfaces Benjamin M. Harless,Jasmine K. Sindelar,J. Daniel Gezelter READ MORE > Spin crossover in metal–organic frameworks: A crystal embedded multi-reference study I. Popov,A. Tchougréeff,E. Besley READ MORE > Chemical master equation parameter exploration using DMRG John P. Zima,Schuyler B. Nicholson,Todd R. Gingrich READ MORE > Molecular dynamics simulation of effect of void on subsurface defect evolution in nano-cutting of γ-TiAl alloy Ruicheng Feng,Ning Wang,Wenke Chen,Haiyan Li,Hui Cao,Chunli Lei READ MORE > Tunable electronic properties, band alignments, and charge transfer of ferroelectric van der Waals heterostructures Jin Quan Ng,Yee Sin Ang,Qingyun Wu,L. K. Ang READ MORE > Berry curvature contribution towards 1s − 2p± interlayer exciton ultrafast transition within a R-WSe2/MoSe2 heterobilayer H. E. Hannachi,M. O. Goerbig,S. Jaziri READ MORE > Photodynamics simulation insights into excited-state relaxation mechanisms via Z/E isomerization in para-amino substituted GFP chromophores Bittu Lama,Manabendra Sarma READ MORE > Isomerization-assisted proton transfers in MeOH-(H2O)2H+ Diego Hunt,Daniel Laria,Krisztián Golobits,László Turi READ MORE > Anomalous expansion of interatomic distance in liquid Al–Zn alloy during cooling Zhouqing Xu,Feihu He,Tao Hu,Sansan Shuai,Xuan Ge,Jiang Wang,Zhongming Ren READ MORE > Quantum dynamics and cooling kinetics of BN− anions via buffer gases in ion traps Lola González-Sánchez,Cristina Sanz-Sanz,Pablo del Mazo-Sevillano,Stanka V. Jerosimić,Katrin Dulitz,Francesco Gianturco READ MORE > Transport mechanism of fluorosulfonylamide-based molten alkali metal salts—Intermediate temperature ionic liquids Tetsu Kiyobayashi,Keigo Kubota,Kenji Kiyohara READ MORE > Thermochemical properties of anhydrous crystals and molten alkali metal halide salts from molecular simulations of phase-transferable polarizable force fields Pavlína Mimrová,Jan Dočkal,Filip Moučka READ MORE > Self-assembly and non-equilibrium phase coexistence in a binary granular mixture A. Plati,R. Maire,F. Boulogne,F. Restagno,F. Smallenburg,G. Foffi READ MORE > Relaxation spectra of molecular glass formers probed by tandem Fabry–Perot interferometry and photon correlation spectroscopy: A critical re-assessment Ernst A. Rössler,Manuel Becher READ MORE > Yielding of crystals toward the quasistatic limit: A slip-plane condensation transition Parswa Nath,Surajit Sengupta,Jürgen Horbach READ MORE > Three-photon quantum cutting infrared emission based on two-step energy transfers in Er3+ doped bi-perovskite Ca2ScSbO6 phosphors: Mechanism and efficiency Mingzhuo Wang,Xuezhu Sha,Xin Chen,Yuhan Fan,Xizhen Zhang,Jinsu Zhang,Yongze Cao,Yichao Wang,Xiangping Li,Sai Xu,Hongquan Yu,Baojiu Chen READ MORE > On the influence of bending energy on the assembly of spherical viral capsids Jason Peña,Leonardo Dagdug,David Reguera READ MORE > Accurate heat flux formula and thermal conductivity calculation in molecular dynamics simulations with machine learning potentials Tomu Hamakawa,Alan J. H. McGaughey,Junichiro Shiomi READ MORE > Simplified four-band k · p model to consider k-dependent band-mixing effects in electron intersubband scattering: Application to quantum wells and quantum cascade lasers Rebecca Mac,Abbas Yusuf Abdulaziz,Dayan Ban,Emmanuel Dupont READ MORE > First-principles prediction of shock Hugoniot curves of boron, aluminum, and silicon from stochastic density functional theory Tao Chen,Qianrui Liu,Chang Gao,Mohan Chen READ MORE > AIASSE—Ab initio augmented structure solving engine Ayobami Daramola,Graeme J. Ackland,Ciprian G. Pruteanu READ MORE > Magnon frequency comb generated through inelastic scattering between edge-mode spin waves and bulk-type spin waves Xue Bai,Yuchen Ye,Fengrui Zhang,Huaidong Li,Jinxuan Shi,Xiaoxi Liu,Jianbo Wang,Qingfang Liu READ MORE > Exact quantum dynamics of methanol: Full-dimensional ab initio potential energy surface of spectroscopic quality and variational vibrational states Ayaki Sunaga,Tibor Győri,Gábor Czakó,Edit Mátyus READ MORE > Influence of Sc, Y, and B dopants on structural distortions and polarization switching in AlN-based ferroelectrics Xun Yu,Chuanli Zhang,Ruifeng Tang,Xiao Long,Yuan Wang,Tiancheng Gong,Yang Yang,Pengfei Jiang,Wei Wei,Qing Luo READ MORE > Robust estimation of rotational diffusion tensors of proteins from molecular dynamics simulations Simon L. Holtbrügge,Lars V. Schäfer READ MORE > Tensor decomposed distinguishable cluster. I. Triples decomposition Charlotte Rickert,Denis Usvyat,Daniel Kats READ MORE > Impact of diamino and imidazole functionalization on the photophysical properties and electronic and structural dynamics of the pyrimidine nucleobase Sean J. Hoehn,Sarah E. Krul,Chris Acquah,Collin Merrick,Carlos E. Crespo-Hernández 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