Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  June 2025 Topic Alert ALL ARTICLES > Quantum solutions for the delta ring and delta shell Luis F. Castillo-Sánchez,Julio C. Gutiérrez-Vega READ MORE > Influences of different string types on the perception of violin qualities Lei Fu,Gary Scavone,Claudia Fritz READ MORE > From sequence to protein structure and conformational dynamics with artificial intelligence/machine learning Alexander M. Ille,Emily Anas,Michael B. Mathews,Stephen K. Burley READ MORE > An innovative application for energy consumption forecasting in smart grid integrating BiLSTM with DBN Ping Jiang,Zhuo Xiao,Junzi Zhang,Jiejie Chen,Mingjie Zhou READ MORE > Significant enhancement of Rashba spin–orbit interaction using metastable heavy metal interface Taishiro Yamazaki,Sora Obinata,Riku Iimori,Kazumasa Yamada,Takashi Kimura READ MORE > Stable upstream swimming of a swarm of puller microswimmers Andrés Córdoba,Diego Becerra,Jay D. Schieber READ MORE > Slip boundary condition on self-affine fractal surfaces via molecular dynamics Lantian Guo (郭兰天),郭兰天,Yaozeng Hu (胡耀增),胡耀增 READ MORE > Mechanism of water adsorption and penetration at the coal interface under methane pressure and temperature Jiajia Zhao (赵佳佳),赵佳佳,Baiquan Lin (林柏泉),林柏泉,Ting Liu (刘厅),刘厅,Tong Liu (刘统),刘统,Shunqing Ma (马顺庆),马顺庆,Shixiang Tian (田世祥),田世祥 READ MORE > Study of pressure-sensitive effects on the flow of nanobubbles on wetted surfaces Chao Wang (王超),王超,Yan Lu (卢艳),卢艳 READ MORE > Effects of high and low temperatures on gas adsorption under high pressure Yang Qiu (邱洋),邱洋,Liguo Wang (王立国),王立国,Zhaofeng Wang (王兆丰),王兆丰,Shujun Ma (马树俊),马树俊,Jingtao Wu (武景涛),武景涛,Jianxu Dai (代建旭),代建旭,Shanxue Zhang (张善雪),张善雪 READ MORE > Impact of ladle plug clogging on multiphase flow and refining efficiency in ladle furnace Ning Wang (王宁),王宁,Zhongqiu Liu (刘中秋),刘中秋,Yuchao Yao (姚毓超),姚毓超,Yongtao Xiong (熊永涛),熊永涛,Yu Li (李毓),李毓,Baokuan Li (李宝宽),李宝宽 READ MORE > Planar vibrations of a slightly curved simply-supported piping system subjected to pulsating flow LieDong Mi (米列东),米列东,Shijie E. (俄世杰),俄世杰,Mei Yang (杨美),杨美 READ MORE > Theoretical study of C36 and O@C36 fullerene isomers with (C1, C2, Cs, D2, and D3h) symmetries: Geometry optimization, electrical properties, and spectroscopic analysis Fouad Aljneed,Nabil Joudieh,Issam Aljghami,Khansaa Hussein,Nidal Chamoun READ MORE > A promising statistical approach for studying the collisional excitation induced by CO: Application to the CS–CO system Amélie Godard Palluet,Richard Dawes,Ernesto Quintas-Sánchez,Adrian Batista-Planas,François Lique READ MORE > Effects of arsenic oxides on GaAs surfaces on photoluminescence properties of buried InGaAs quantum wells: Dependence on initial surfaces before oxidation Zhao Ma,Takaaki Mano,Akihiro Ohtake,Takashi Kuroda READ MORE > 532 nm picosecond laser processing of montmorillonite: Multi-scale insights into framework reconstruction and property optimization Chao Niu,Zhuo Zhang,Kuan Li,Chunting Wu,Yongchun Guo,Fei Chen,Junjie Sun,Yang He,Zhulong Huang,Yao Ma,Yifan Tian,Yongji Yu,Zilu Wang READ MORE > Magnetic interactions in medium entropy oxide (4R) FeO3 single crystal (R-Sm, Er, Gd, Eu) Ramki Chakaravarthy,Tarek Bachagha,Gang Zhao,Wencheng Fan,Hui Zhang,Shixun Cao,Wei Ren READ MORE > Photoemission spectroscopy of organic molecules using plane wave/pseudopotential density functional theory and machine learning: A comprehensive and predictive computational protocol for isolated molecules, molecular aggregates, and organic thin films Francesco Porcelli,Francesco Filippone,Emanuela Colasante,Giuseppe Mattioli READ MORE > Assisting calculation of vibrational circular dichroism spectra by molecular tailoring approach Simran Sharma,Subodh S. Khire,Shridhar R. Gadre,Nityananda Sahu READ MORE > Electronic structure theory with molecular point group symmetries on quantum annealers Joseph W. Desroches,Sijia S. Dong READ MORE > Towards a robust approach to infer causality from molecular dynamics simulations Vittorio Del Tatto,Debarshi Banerjee,Ali Hassanali,Alessandro Laio READ MORE > Symmetry breaking as predicted by a phase space Hamiltonian with a spin Coriolis potential Nadine C. Bradbury,Titouan Duston,Zhen Tao,Jonathan I. Rawlinson,Robert Littlejohn,Joseph Subotnik READ MORE > Extending the information-theoretic approach from the (one) electron density to the pair density Yilin Zhao,Dongbo Zhao,Chunying Rong,Shubin Liu,Paul W. Ayers READ MORE > Tensor hypercontraction for self-consistent vertex corrected GW with static and dynamic screening; applications to molecules and solids with superexchange Pavel Pokhilko,Chia-Nan Yeh,Miguel A. Morales,Dominika Zgid READ MORE > On the functional dependence of transition-potential coupled cluster Alexis Antoinette Ann Delgado,Devin A. Matthews READ MORE > Resonances of recurrence time of monitored quantum walks Ruoyu Yin,Qingyuan Wang,Sabine Tornow,Eli Barkai READ MORE > Effect of electron–phonon interaction on thermoelectric properties of a DNA molecule J. H. Ojeda,Santanu K. Maiti,D. Laroze,Giuseppe Eramo,P. A. Orellana READ MORE > Sum-frequency vibrational specstrocopy of the bending mode of water at interfaces Ren-Hui Zheng,Wen-Mei Wei READ MORE > Nanocrystal BaTiO3: Pressure-induced transformation from mixed ionic–electronic to pure electronic cyclic conduction Min Wang,Rusen Yang,Hua Pang READ MORE > Unraveling electronic structure and aromaticity differences in cyclo[12]carbon (C12), B4C4N4, and B6N6 isoelectronic ring molecules Yongkang Lyu,Zhizheng Cao,Fuliang Zhang,Yonglin Cui,Changzhe Zhang,Qingtian Meng READ MORE > Acceleration theorem for low-dimensional electron systems with off-diagonal effective-mass components Nobuya Mori,Hajime Tanaka,Jo Okada READ MORE > Angular distributions of single-photon and above-threshold detachment of sulfur hexafluoride anions in femtosecond laser fields Tian Sun,Yong Liang,Di Liu,Juntong Chen,Hang Lv,Bing Yan,Haifeng Xu READ MORE > Temperature dependence in the NEXAFS spectra of protonated and deuterated N-hexacontane isotopologues Ruhisha Anand,Sadegh Shokatian,Zachary Arthur,Tom Regier,Stephen Urquhart READ MORE > Evaluation of the electron affinity of substituted 9,10-anthraquinones using molecular anion lifetime data N. L. Asfandiarov,M. V. Muftakhov,A. S. Vorob'ev,S. A. Pshenichnyuk READ MORE > Hybridization and coherence in subshell differential intercluster plasmonic decay in Na20@C240 Rasheed Shaik,Hari R. Varma,Mohamed El-Amine Madjet,Fulu Zheng,Himadri S. Chakraborty READ MORE > First-principles spin and optical properties of vacancy clusters in lithium fluoride Mariano Guerrero Perez,Keegan Walkup,Jordan Chapman,Pranshu Bhaumik,Giti A. Khodaparast,Brenden A. Magill,Patrick Huber,Vsevolod Ivanov READ MORE > A simulation study on Raman cross sections of OH and OD stretches in isotopically pure and diluted liquid water Tetsuyuki Takayama,Takuhiro Otosu,Shoichi Yamaguchi READ MORE > Role of molecular structure in defining the dynamical landscape of deep eutectic solvents Rinesh T.,H. Srinivasan,V. K. Sharma,V. García Sakai,S. Mitra READ MORE > Viscosity of polymer melts using non-affine theory based on vibrational modes Ankit Singh,Vinay Vaibhav,Timothy W. Sirk,Alessio Zaccone READ MORE > Effect of hard confinement on the phase state and dynamics of 1-propanol/water mixtures Vasileios Moschos,Martin Steinhart,Hans-Jürgen Butt,George Floudas READ MORE > Specific heat anomalies and local symmetry breaking in (anti-)fluorite materials: A machine learning molecular dynamics study Keita Kobayashi,Hiroki Nakamura,Masahiko Okumura,Mitsuhiro Itakura,Masahiko Machida READ MORE > The nature of water interactions and the molecular signatures of hydrophobicity Nicolás A. Loubet,Alejandro R. Verde,Gustavo A. Appignanesi READ MORE > Predicting the morphology of cobalt, copper, and ruthenium on TaN for interconnect metal deposition Karl Rönnby,Michael Nolan READ MORE > Charge transfer at air–water interfaces: A machine learning potential-based molecular dynamics study Zhiwei Wang,Zhaoan Chen,Junjie Fang,Shanchen Li,Wanqi Zhou,Hu Qiu READ MORE > Escape rate of a charge carrier from a semiconducting polymer chain Alessandro Troisi,Colm Burke READ MORE > Rational design of dual-atom δ5-borophene catalysts for nitrogen reduction reaction via density functional theory and machine learning Dewei Zhang,Shengluo Ma,Yunwen Wu,Wei Li,Shenghong Ju READ MORE > The quantum origin of magnetic coupling in molecular crystals for spintronics James Broadhurst,Giuseppe Mallia,Nicholas Harrison READ MORE > Nuclear quantum effects at the liquid/vapor interface from neural-network based path integral molecular dynamics simulations Elias Eingang,Christoph Dellago,Marcello Sega READ MORE > The role of quantum vibronic effects in the spin polarization of charge transport through molecular junctions S. L. Rudge,C. Kaspar,R. Smorka,R. J. Preston,J. Subotnik,M. Thoss READ MORE > Key physical descriptors for predicting interfacial thermal resistance by machine learning Xiaohan Song,Weidong Zheng,Haoqiang Ai,Hao Zhou,Liyin Feng,Zheng Cui,Ruiqiang Guo 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