Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  May 2025 Topic Alert ALL ARTICLES > Throwing the Kitchen Sink into Electromagnetism Class Chitnarong Sirisathitkul READ MORE > A Metronome Drives a Pendulum in Resonance Yi Jinn Lillian Chen,Shuo-Hong Wang,Jiann-Shing Lih,Tzu-Chun Chen,Jeng-Fung Hung,Jing-Yuan Ko READ MORE > A first encounter with exceptional points in a quantum model C. A. Downing,V. A. Saroka READ MORE > Boron nitride nanocage for anticancer drug delivery: A theoretical study Bahadır Salmankurt,Mehmet Yıldız,Metin Yıldız READ MORE > Excited-state methods for molecular systems: Performance, pitfalls, and practical guidance Zachary J. Knepp,Gil M. Repa,Lisa A. Fredin READ MORE > Machine learning in constructing structure–property relationships of polymers Yongqiang Ming,Jianglong Li,Jianlong Wen,Lang Shuai,Juan Yang,Yijing Nie READ MORE > Silicon interface properties of AlOx and SiNx passivation nanolayers under electric field stress Xinya Niu,Shona McNab,Ruy S. Bonilla READ MORE > A first-principle study of optoelectronic, elastic, and thermodynamic properties of cubic perovskite FrQCl3 (Q = Be, Mg) Umme Bushra,Md. Ashikur Rahman,Shakhawat Hossain,Md. Alamgir Badsha READ MORE > Integrating ZnS microspheres with Bi2Se3 sponge ball structures to realize high energy density with good stability for supercapacitors Syed Awais Ahmad,Muhammad Arif,Iftikhar Hussain,Yingkai Liu,Weibin Zhang,Ting Zhu READ MORE > Infiltration mechanism of clay minerals in coalbed methane wells using a compound acid plugging removal agent Xitu Zhang (张惜图),张惜图,Shengyong Hu (胡胜勇),胡胜勇,Guorui Feng (冯国瑞),冯国瑞,Guofu Li (李国富),李国富 READ MORE > Enhancing barricade design in cemented paste backfill: Rheology, slab theory, and strength fusion Zhenqi Wang (王珍岐),王珍岐,Aixiang Wu (吴爱祥),吴爱祥,Shaoyong Wang (王少勇),王少勇,Pengjie Wu (武鹏杰),武鹏杰 READ MORE > Experiments and modeling of dust particle heating resulting from changes in polarity switching in the PK-4 microgravity laboratory Lori Scott McCabe,Jeremiah Williams,Saikat Chakraborty Thakur,Uwe Konopka,Evdokiya Kostadinova,Mikhail Pustylnik,Hubertus Thomas,Markus Thoma,Edward Thomas READ MORE > Atomistic-scale simulation of the thinning process of multilayer graphene with low-energy helium plasma M. Hatami,A. R. Niknam READ MORE > Initial position optimization in molecular dynamics simulations for a Coulomb system Jawon Jo,Min Uk Lee,Jeong-Young Ji READ MORE > Investigation of the influence of different incoming flow conditions on vortex-induced vibration in a 10:1 rectangular section Jiaying Wang (王佳盈),王佳盈,Feng Wang (王峰),王峰,Jiawu Li (李加武),李加武 READ MORE > The vdW interactions enhance/suppress the carrier mobilities in two-dimensional GaN-BAs/SiS vdW heterostructure Lijia Tong,Lei Yue,Tiantian Zhang,Jiaqi Liu,Weiyi Suo,Binbin Huang,Na Jin READ MORE > Ferroelectric control optical absorption in quasi-1D chalcogenide BaTiS3 Luyao Xu,Shuo Yang,Cong He,Baomin Wang,Tian Cui,Hongwei Wang READ MORE > Highly precise values for the energy ratios underlying the Lieb–Oxford bound and the convexity conjecture for the adiabatic connection Steffen Fauser,Egor Trushin,Andreas Görling READ MORE > Complete exciton Hamiltonian for photosynthetic pigment–protein complexes Austėja Mikalčiūtė,Darius Abramavičius READ MORE > An unusual way of augmenting one-electron basis sets: New aug-pecS-n (n = 1, 2) basis sets for H, C, N, and O atoms for NMR shielding constant calculations that require extra diffuse functions Yuriy Yu. Rusakov,Irina L. Rusakova READ MORE > Structural, electrical, phonon, and optical properties of 2D metals: A DFT calculation Dongbo Li,Long Wu,Kaifeng Huang,Liang Yu,Haini Wang,Yaqi Yu,Liangguo Da,Yunqing Tang READ MORE > Excited triplet state zero-field splitting in a ligand-to-ligand charge transfer complex Joshua Mengell,Shiyue Gao,Caroline Mangione,Mundendra Yadav,Dominic Kersi,Jing Yang,Stephen McGill,David A. Shultz,Martin L. Kirk READ MORE > Bulk viscosity of simple liquids Hiromu Kobayashi,Yoshiki Ishii,Norikazu Ohtori READ MORE > Erratum: "Evolution equations for open systems and collective variables: Which equation would you like to solve by molecular dynamics simulation?" [J. Chem. Phys. 161, 191501 (2024)] Tanja Schilling READ MORE > Attosecond physics and technology O. Alexander,D. Ayuso,M. Matthews,L. Rego,J. W. G. Tisch,B. Weaver,J. P. Marangos READ MORE > Measurement of active region temperature in THz quantum cascade lasers by micro-photocurrent spectroscopy Shenbo Zhu,Yuan Li,Fengmin Cheng,Shuman Liu,Junqi Liu,Lijun Wang,Ning Zhuo,Shenqiang Zhai,Yonghai Chen,Jinchuan Zhang,Fengqi Liu READ MORE > Large-scale ab initio molecular dynamics for assessing stabilities of near-surface NV centers Kamal Sharkas,Gabriel S. Phun,Sohag Biswas,Bryan M. Wong READ MORE > Shape control of few-layer 1T′-WTe2 flakes via space-restricted chemical vapor deposition Ruixiang Wang,Meysam Bagheri Tagani,Sahar Izadi Vishkayi,Li Zhang,Long-Jing Yin,Yuan Tian,Zhihui Qin,Lijie Zhang READ MORE > Structural determination of amorphous AlCl3–xNa2O solid electrolytes Xuele Xu,Qijing Gao,Liang Tang,Wenqian Chen READ MORE > Electronic interaction and emission characteristics of perovskite/organic hybrid films Jiading Liang,Yaoyao Li,Suling Zhao,Bo Qiao,Zhiqin Liang,Dandan Song READ MORE > Role of entropy in silicon carbide polytype competition Xuanyu Jiang,Xuefeng Han,Xiaodong Pi,Deren Yang,Tianqi Deng READ MORE > Giant magnetocaloric effect in Cr-based two-dimensional materials Guangwei Zhai,Xiong Xu,Chang Niu,Weifeng Xie,Min Li,Xuhui Lin,Hui Wang READ MORE > Spin-dependent plasmons excitation in Fe layer on W(110) and their decay via electron emission Sergey N. Samarin,Oleg M. Artamonov,Alexander P. Baraban,James F. Williams READ MORE > Two-dimensional intrinsic ferromagnetic TiXY3 (X = Al, Ga; Y = S, Se, Te) monolayers with high Curie temperature from first principles Lei Fu,Kehan Li,Xiangyan Bo,Ping Liu,Feng Li,Yong Pu,Shasha Li READ MORE > Achievement of zero thermal expansion in Mn1-xCoxB alloys via weakening magnetoelastic coupling Junjie Wang,Bo Feng,Conghan Wen,Yurong You,Linxuan Song,Huawei Liu,Yuxin Sheng,Ziyan Dai,Zhihao Zhou,Jun Liu,Feng Xu READ MORE > Distinct roles of Mg and Li in affecting the electro-optic properties of wurtzite ZnO thin films L. Meng,X. Yuan,J. Gao,M. Liu,W. Liu,T. Zhai,T. Yamada READ MORE > Near room-temperature high Chern-number quantum anomalous Hall effect in ferromagnet NiSbO3 Xuebing Peng,Mingsu Si,Daqiang Gao READ MORE > Collisionless magnetized rf sheath resonance heating in dual-frequency capacitively coupled plasmas Ming-Yue Han,Fang-Fang Ma,Hui Wen,Yu-Meng Cui,Nosir Matyakubov,Umedjon Khalilov,Quan-Zhi Zhang READ MORE > C3N/BN heterostructure: A promising anode material in lithium-ion batteries Yan Peng,Xu Tang,Manqi You,Gencai Guo,Gang Guo,Siwei Luo,Jianxin Zhong READ MORE > An iterative and automatic collective variable optimization scheme via unsupervised feature selection with CUR matrix decomposition Yunsong Fu,Ye Mei,Chungen Liu READ MORE > Analysis of variants of non-adiabatic ring polymer molecular dynamics for calculating excited state dynamics Ziying Cao,Joshua S. Kretchmer READ MORE > A strict and internally consistent diabatic representation for coupled N-state diatomics: A hybrid asymptotic-property-based diabatization method R. P. Brady READ MORE > Evaluating wavefunction methods, the counterpoise correction, and the frozen core approximation for the optimization of van der Waals dimers Caroline S. Glick,Rameshwar L. Kumawat,C. David Sherrill READ MORE > Efficient treatment of long-range electrostatics in charge equilibration approaches Kamila Savvidi,Ludwig Ahrens-Iwers,Lucio Colombi Ciacchi,Dirk Zahn,Martin H. Müser,Robert Horst Meißner READ MORE > Ensemble density functional theory with spherically symmetric densities Á. Nagy READ MORE > Response properties from frozen-density embedding approximate second-order coupled-cluster theory Niklas Niemeyer,Johannes Neugebauer READ MORE > Exact constraint of density functional approximations at the semiclassical limit Yunzhi Li,Chen Li READ MORE > Double-quantum two-dimensional electronic–vibrational spectroscopy: Theory. Vibronic coherences in nonadiabatic phenomena Gerrit N. Christenson,James D. Gaynor READ MORE > Bias driven circular current in a ring nanojunction: Critical role of environmental interaction Moumita Mondal,Santanu K. Maiti READ MORE > Acceleration and twisting of neutral atoms by strong elliptically polarized short-wavelength laser pulses Vladimir S. Melezhik,Sara Shadmehri 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. For technical assistance with this service, please contact help@aip.org. To reserve ad space or request further information on e-mail sponsorships, please email aipadvertising@wiley.com or visit publishing.aip.org/resources/commercial-partners/advertising-solutions/.