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 > Quantum fields from dimensional analysis: Applications in condensed matter systems Richard Robinett READ MORE > Role of artificial intelligence in the design and discovery of next-generation battery electrolytes Manikantan R. Nair,Tribeni Roy READ MORE > Advances in theory and computational methods for next-generation thermoelectric materials Junsoo Park,Alex M. Ganose,Yi Xia READ MORE > Architected acoustic metamaterials: An integrated design perspective G. Comandini,M. Ouisse,V. P. Ting,F. Scarpa READ MORE > Pushing Q-factor limit of guided resonances by harnessing topologically protected terahertz bound states in the continuum Guangcheng Sun,Yue Wang,Rongbo Xie,Xiangdong Chen,Yaohe Li,Wenshuo Chen,Kebin Fan,Zijian Cui,Xiaoguang Zhao READ MORE > Recommended Sublimation Pressures and Enthalpies for Biphenyl and trans-Stilbene Vladimír Pouzar,Vojtěch Štejfa,Michal Fulem,Květoslav Růžička READ MORE > Differences Between Thermodynamic Temperature and ITS-90 Below 4.2 K B. Fellmuth,C. Gaiser READ MORE > Pressure effects on the electronic structure of the kagome metal CsV3Sb5 Shalika R. Bhandari,Vivek Gusain,Mohd Zeeshan,D. P. Rai,Keshav Shrestha READ MORE > Discovery of a new zinc oxide semiconductor: 21R polytype Matej Fonović,Jelena Zagorac,Maria Čebela,Dragana Jordanov,Dejan Zagorac READ MORE > Boundary conditions in the Kane two-band theory of semiconductors Viktor Bezák READ MORE > Comparison of laser-produced plasma spatio-temporal electron density evolution measured using interferometry with simulation results Mathew P. Polek,Tirtha R. Joshi,Mathieu Bailly-Grandvaux,Rick B. Spielman,Farhat N. Beg,Sivanandan S. Harilal READ MORE > Gradient-composition upper-waveguide and electron-blocking layers for enhanced performance in near-ultraviolet laser diodes MaoLin Gao,Jing Yang,Wei Jia,DeGang Zhao,HaiLiang Dong,XiuYang Jia,GuangMei Zhai,BingShe Xu READ MORE > Computing coherent phonon lifetimes in layered acoustic cavities Jesus Alejandro Avendano Bolivar,Kevin Brenner READ MORE > Electronic structures and physical properties of α-uranium hydride under shock compression Juan Cui,Zhen-Guo Fu,Huan Zheng,Miao Zheng,Dafang Li,Yu Yang READ MORE > Integer charge states in hot dense plasmas using the quantum average-atom model Gérald Faussurier READ MORE > On simulating thin-film processes at the atomic scale using machine-learned force fields S. Kondati Natarajan,J. Schneider,N. Pandey,J. Wellendorff,S. Smidstrup READ MORE > Elastic properties of three-dimensional Yukawa or dust crystals from molecular dynamics simulations Sandeep Kumar READ MORE > Accuracy of Kohn–Sham density functional theory for warm- and hot-dense matter equation of state Phanish Suryanarayana,Arpit Bhardwaj,Xin Jing,Shashikant Kumar,John E. Pask READ MORE > Extension of the correlation functions of molecular dynamics simulations using the reference interaction site model theory for diatomic molecules Tatsuhiko Miyata,Sakura Kirihata,Shunsuke Nishida,Ryuto Omuro,Kouma Nakashima READ MORE > Nonlinear optical excitation response and regulation of instabilities in a Y-type atomic system under complex interactions Shang-Yu Zhai,Rui Shi,Fu-Han Xie READ MORE > Development of a ReaxFF force field for simulation of coal molecular structures Jieyu Yi,Jialong Bai,Hao Zhang,Long Kang,Zhiqiang Zhang READ MORE > The influence of trace oxygen on the initial defluorination stage of SF6 conversion catalyzed by TiO2(1,1,0) Dongwei Sun,Nian Tang,Kexin Zhu,Zhihui Li,Rijian Cai,Li Li,Xiaoguang Zheng,Bing Zhao,Manjun Zhang READ MORE > Second-order constitutive relations and their topologies for rotational non-equilibrium in diatomic gas flows using a multi-temperature approach H. Srivastava (हषर्ल श्रीवास्तव),हषर्ल श्रीवास्तव,Tapan K. Mankodi (तपन के मंकोड़ी),तपन के मंकोड़ी,R. S. Myong (명노신),명노신 READ MORE > Competing polar phases in 2D ferroelectric transition metal thio- and selenophosphates Sabine Neumayer,Huimin Qiao,Nina Balke READ MORE > On the spectral shape of the structural relaxation in supercooled liquids Till Böhmer,Florian Pabst,Jan Philipp Gabriel,Rolf Zeißler,Thomas Blochowicz READ MORE > Impact of iodine-substitution on the symmetry and room-temperature phosphorescence behavior of thienyl diketone skeleton Daiki Shikichi,Takumi Ehara,Mao Komura,Ken Onda,Kiyoshi Miyata,Yosuke Tani READ MORE > High-pressure polyhedral interaction in CsSnI3 Yujiao Cao,Jie Wei,Xiaogeng Huo,Youchun Wang,Ketao Yin READ MORE > Predicting a metallic carbon allotrope: Pop-graphite via Na–C compounds Chun-Mei Hao,Shicong Ding,Bo Xu,Fei Li,Ming-Xing Huang,Xiao Dong,Zhisheng Zhao,Guochun Yang,Xiang-Feng Zhou,Yongjun Tian READ MORE > Determination of donor- and acceptor-like interface trap density using photoresponsive GIDL in vertically stacked Si-NW GAA FETs Seohyeon Park,Jaewook Yoo,Minah Park,Hongseung Lee,Hyeonjun Song,Seongbin Lim,Soyeon Kim,Sojin Jung,TaeWan Kim,Yang-Kyu Choi,Hagyoul Bae READ MORE > Strain-driven anomalous thickness dependence of interfacial thermal conductance between dissimilar metals Zhongyin Zhang,Ziyang Wang,Kunpeng Yuan,Jie Zhu,Jing Lv,Guanghua Cheng,Dawei Tang READ MORE > Negative differential resistance in a family of Fe3X4 (X = S, Se, Te) antiferromagnetic semiconducting nanowires Jinchao Kang,Qinxi Liu,Xue Jiang,Jijun Zhao READ MORE > First-principles and Monte Carlo simulations of high-entropy MXenes Noah Oyeniran,Oyshee Chowdhury,Chongze Hu READ MORE > Anomalous eddy current loss in soft magnetic materials via Maxwell equations-coupled multiscale micromagnetic simulations Yuichiro Shima,Takahiro Yamazaki,Alexandre Lira Foggiatto,Chiharu Mitsumata,Masato Kotsugi READ MORE > Thermomagnetically controlled setting of double-biased hysteresis in NiFe/IrMn films with a single ferro-antiferromagnet interface A. D. Talantsev,R. B. Morgunov,A. I. Chernov READ MORE > How many distinct and reliable multireference diagnostics are there? Xiang Xu,Luis Soriano-Agueda,Xabier López,Eloy Ramos-Cordoba,Eduard Matito READ MORE > Energy decomposition analysis method with the DFT-in-xTB embedding strategy for intermolecular interactions in large systems Xuewei Xiong,Yueyang Zhang,Wei Wu,Peifeng Su READ MORE > Constrained dipole moment density functional theory for the calculation of the charge-transfer energy in non-covalent complexes Eduardo Zúñiga-Rivera,Javier Carmona-Espíndola,José L. Gázquez READ MORE > Real-time propagation of adaptive sampling selected configuration interaction wave functions Avijit Shee,Zhen Huang,Martin Head-Gordon,K. Birgitta Whaley READ MORE > Iterative charge equilibration for fourth-generation high-dimensional neural network potentials Emir Kocer,Andreas Singraber,Jonas A. Finkler,Philipp Misof,Tsz Wai Ko,Christoph Dellago,Jörg Behler READ MORE > Solvation free energies from neural thermodynamic integration Bálint Máté,François Fleuret,Tristan Bereau READ MORE > Slow dynamical modes from static averages Timothée Devergne,Vladimir Kostic,Massimiliano Pontil,Michele Parrinello READ MORE > A theoretical model of gas diffusivity in graphene nanochannels Runfeng Zhou,Rui Wang,Tianyu Wu,Qiyuan Wang,Chengzhen Sun READ MORE > Thermostatting nonequilibrium systems: A thermal energy constraint for systems under directive perturbations J. P. Martínez Cordeiro,N. R. Aluru READ MORE > Trajectory-based non-adiabatic simulations of the polariton relaxation dynamics Deping Hu,Benjamin X. K. Chng,Wenxiang Ying,Pengfei Huo READ MORE > Understanding dynamics in coarse-grained models. V. Extension of coarse-grained dynamics theory to non-hard sphere systems Jaehyeok Jin,Gregory A. Voth READ MORE > Least popular vibrational entropy model provides the best accuracy and robustness Julia A. Velmiskina,Vadim I. Malyshev,Igor S. Gerasimov,Michael G. Medvedev READ MORE > Low-temperature nucleation rate calculations using the N-Fold way Federico Ettori,Dipanjan Mandal,David Quigley READ MORE > Ferroelectric In2Se3-modulated polymorph recognition in tetralayer graphene Jindian Chen,He Sun,Huxiao Yang,Jian Zhou,Yuehua Xu READ MORE > Modeling the time-resolved Coulomb explosion imaging of halomethane photodissociation with ab initio potential energy curves Yijue Ding READ MORE > Phonon softening mechanisms in power-dependent Raman spectroscopy of low-dimensional materials: The effects of thermal conductivity, absorption coefficients, and defects Kishore K. Madapu,Sujoy Sen,Sandip Dhara READ MORE > Follow us on social media Copyright © 2025 AIP Publishing. 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