Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  April 2025 Topic Alert ALL ARTICLES > Gingipain R inhibitory potency of octadecadienoic acid from clinically isolated Lacticaseibacillus paracasei Arya Adiningrat,Alfian Nur Prastyo,Adin Fikri Al Farabi READ MORE > A sparse Bayesian Committee Machine potential for oxygen-containing organic compounds Soohaeng Yoo Willow,Seungwon Kim,D. ChangMo Yang,Miran Ha,Amir Hajibabaei,Jung Woon Yang,Kwang S. Kim,Chang Woo Myung READ MORE > Probing nanoscale structural perturbation in a WS2 monolayer via explainable artificial intelligence Hyeong Chan Suh,Jaekak Yoo,Kangmo Yeo,Dong Hyeon Kim,Yo Seob Won,Taehoon Kim,Youngwoo Cho,Ki Kang Kim,Seung Mi Lee,Heejun Yang,Dong-Wook Kim,Mun Seok Jeong READ MORE > Designer gapped and tilted Dirac cones in lateral graphene superlattices A. Wild,R. R. Hartmann,E. Mariani,M. E. Portnoi READ MORE > Role of hydrogen in the n-type oxide semiconductor MgIn2O4: Experimental observation of electrical conductivity and first-principles insight Saki Kudo,Tomoyuki Yamasaki,Issei Suzuki,Arunkumar Dorai,Rafael Costa-Amaral,Soungmin Bae,Yu Kumagai,Hiroshi Tanimura,Tetsu Ichitsubo,Takahisa Omata READ MORE > Rear-heterojunction GaInP laser power converter with 59% monochromatic efficiency at 590 nm Malte Klitzke,Oliver Höhn,Gerald Siefer,Henning Helmers,Frank Dimroth,David Lackner READ MORE > Coalescence-induced wetting transition on nanoscale meshed surface: A molecular dynamic simulation study Dan-Qi Wang (王丹琪),王丹琪,Zi-Jie Wang (王子杰),王子杰,Shao-Yu Wang (王绍宇),王绍宇,Yan-Ru Yang (杨燕茹),杨燕茹,Shao-Fei Zheng (郑少飞),郑少飞,Xiao-Dong Wang (王晓东),王晓东 READ MORE > Coexisting multiphase and interfacial behavior of ouzo David N. Sibley,Benjamin D. Goddard,Fouzia F. Ouali,David J. Fairhurst,Andrew J. Archer READ MORE > Flow-induced vibration of separated two-phase flow at flow-turning element Shuichiro Miwa (三輪 修一郎),三輪 修一郎,Takashi Hibiki (日引 俊詞),日引 俊詞 READ MORE > Theory and simulations of cross-beam energy transfer between speckled laser beams A. Oudin,Y. Lalaire,G. Bouchard,A. Debayle,A. Fusaro,P. Loiseau,C. Ruyer,D. Benisti READ MORE > Secondary shearless bifurcations for two isochronous resonant perturbations B. B. Leal,M. J. Lazarotto,M. Mugnaine,A. M. Ozorio de Almeida,R. L. Viana,I. L. Caldas READ MORE > Demonstration of closed shell breeding of cesium ions with an electron beam ion source R. Vondrasek,J. McLain,R. Scott READ MORE > Innovative defect cluster analysis algorithm and tool powered by machine learning techniques Shuai Ren,Huizhao Li,Dandan Chen,Lingyu Dong,Changjun Hu READ MORE > Electronic properties and optical absorption of rectangular β12-borophene quantum dot Feixia Liang,Jiayi Chen,Haiqing Xie,Qiang Wang,Lipeng Hou READ MORE > Precision evaluation criteria for simulation algorithms in infinite systems: A network model-based approach Yonglong Ding READ MORE > Harnessing machine learning enabled quickly predicting density of CHON molecules for discovering new energetic materials Ruoxu Zong,Zi Li,Ziyu Hu,Huajie Song,Xiaohong Shao READ MORE > First-principles study on the stability, electronic structure, and optical properties of neutral phosphorus-related point defects in 4H–SiC Lei Sun,Bin Peng,Wenxu Zhang READ MORE > CASTEP investigation of FeS and FeSe: Structural, electronic, optical, and mechanical properties using the HSE03 hybrid Geoffrey Tse READ MORE > Interdependence of parasitic losses in photonic crystal surface emitting lasers Jingzhao Liu,Xingyu Zhao,Zijun Bian,Paul Harvey,Scott Watson,Stephen J. Sweeney,Richard Hogg READ MORE > A basis-free phase space electronic Hamiltonian that recovers beyond Born–Oppenheimer electronic momentum and current density Zhen Tao,Tian Qiu,Xuezhi Bian,Titouan Duston,Nadine Bradbury,Joseph E. Subotnik READ MORE > Revealing the photochemical pathways of nitrate in water through first-principles simulations Kam-Tung Chan,Margaret L. Berrens,Zekun Chen,C. William McCurdy,Cort Anastasio,Davide Donadio READ MORE > Enhancement-mode GaN/AlGaN p-channel field effect transistors with ID > 110 mA/mm achieved through source/drain tunnel junction contacts Zhaofeng Wang,Zhihong Liu,Xiaojin Chen,Xing Chen,Hanghai Du,Weichuan Xing,Weihang Zhang,Shenglei Zhao,Xiangdong Li,Jincheng Zhang,Yue Hao READ MORE > Magnetic field induced arrested state in TbMn6Sn6 Tamali Roy,Prasanta Chowdhury,Mohamad Numan,Saurav Giri,Subham Majumdar,Sanat Kumar Adhikari,Souvik Chatterjee READ MORE > Enhanced antiferromagnet-induced perpendicular magnetic anisotropy by Bi atomic layer with high spin–orbit coupling Bo-Yao Wang,Bo-Xiang Liao,Hung-Hsun Chen,Ke-Hong Lu READ MORE > Acoustic Su–Schrieffer–Heeger chain with phase nonreciprocal couplings Tong Guo,Liyun Cao,Badreddine Assouar,Brice Vincent,Aurélien Merkel READ MORE > Observation of strain-modulated topological insulator and semimetal states in monolayer 1T′-MoTe2 H. P. Zhao,D. L. Zhang,S. G. Yang,M. X. Chen,A. L. Pan,X. Wang READ MORE > Influence of carrier localization on terahertz conductivity in Weyl semimetal Mn3Sn thin films Qiujin Wang,Shaopeng Yang,Hong Yan,Xinyue Wang,Wen Xu,Hai Wang,Yujun Zhang,Yiming Xiao,Lan Ding READ MORE > Reduced graphene oxide prepared by microwave thermal reduction for performance improvement of AgNW/ATO-based flexible perovskite solar cells Kangjin Ri,Jongmin Ju,Yongjun Kim,Sangmo Jon READ MORE > Investigating the dependence of the biquadratic exchange interaction on extrinsic factors in permalloy–ruthenium synthetic antiferromagnets Mitra Mani Subedi,Kuangyin Deng,Eric Stimpson,Benedetta Flebus,Joseph Sklenar READ MORE > Theoretical characterization of NV-like defects in 4H-SiC using ADAQ with SCAN and r2SCAN meta-GGA functionals Ghulam Abbas,Oscar Bulancea-Lindvall,Joel Davidsson,Rickard Armiento,Igor A. Abrikosov READ MORE > Heterogeneous domain structure induced by alternating current poling in Pb(Mg1/3Nb2/3)O3–PbTiO3 single crystal Woo-Jin Choi,Hye-Lim Yu,Jeong-Woo Sun,Sang-Goo Lee,Yoon-Sang Jeong,Wook Jo READ MORE > Computational analysis of the spatial distributions of low-energy electrons generated via water photolysis and photoinjection into electrodes in water Takeshi Kai,Tomohiro Toigawa,Yusuke Matsuya,Yuho Hirata,Hidetsugu Tsuchida,Akinari Yokoya READ MORE > Temperature dependence of emerging properties of ferroelastic domain walls in CaTiO3 Guangming Lu,Ekhard K. H. Salje READ MORE > Control of ferroelectric domain wall dynamics by point defects: Insights from ab initio based simulations Sheng-Han Teng,Aris Dimou,Benjamin Udofia,Majid Ghasemi,Markus Stricker,Anna Grünebohm READ MORE > A graph-based statistical model for carbon nanostructures Chang-Chun He,Shao-Gang Xu,Jiarui Zeng,Weijie Huang,Yao Yao,Yu-Jun Zhao,Hu Xu,Xiao-Bao Yang READ MORE > Modeling electronic absorption spectra with nuclear quantum effects in constrained nuclear–electronic orbital framework Xi Xu READ MORE > Tracking nuclear wave packets in excited-state reactions via quantum mechanics/molecular dynamics simulations Wooseok Heo,Changmin Lee,So Hyeong Sohn,Taiha Joo READ MORE > Novel pseudomomentum-translational sum rule for the molecular Berry curvature Dominik Steinmetz,Ansgar Pausch READ MORE > Simulating quantum circuit expectation values by Clifford perturbation theory Tomislav Begušić,Kasra Hejazi,Garnet Kin-Lic Chan READ MORE > pH-antenna residues trigger a large-scale conformational change in the large extracellular loop domain of the CD81 human receptor C. Risueño,I. Carbajo,D. Charro,N. G. A. Abrescia,I. Coluzza READ MORE > Equation-of-motion internally contracted multireference unitary coupled-cluster theory Shuhang Li,Zijun Zhao,Francesco A. Evangelista READ MORE > Electronic quenching of N(2D) in collision with CO(1Σ+) via spin-forbidden transitions Breno R. L. Galvão,Márcio O. Alves,Dandan Lu,Hua Guo READ MORE > Structure and vibrational spectroscopy of complexes of Al+ and Al2+ with ethane Muhammad Affawn Ashraf,Ricardo B. Metz READ MORE > Control of optically dark nσ* state mediated photodissociation of thioanisole Mohammed Alamgir,Susanta Mahapatra READ MORE > Theoretical study on the core-excited states of the allyl using multi-reference methods with core–valence separation (CVS) approximation Qi Song,Junfeng Wu,Wenli Zou,Yibo Lei,Bingbing Suo READ MORE > A general formalism to describe the stereodynamics of bond axis orientation in the scattering of a linear molecule with an atom Max McCrea,Matt Strutton,Josh Featherstone,Cornelia G. Heid,Mark Brouard,Pablo G. Jambrina,F. Javier Aoiz READ MORE > Impact of carbon dioxide loading on the thermal conductivity of metal organic frameworks Sandip Thakur,Ashutosh Giri READ MORE > Ionization-induced proton and energy transfer in liquid water Ludger Inhester,Arturo Sopena Moros,Sam Macé,Caroline Arnold,Robin Santra READ MORE > Tuning partial charges of alkyl alcohols to improve simulated fluid properties Elizabeth Long,Bolton Tran,Scott T. Milner READ MORE > Hollow silver nanoparticle formation under ultrafast laser irradiation via single- and multiple-shots Francisco Sánchez-Pérez,Alejandro Prada,Felipe J. Valencia,Jorge Kohanoff,Ovidio Peña-Rodríguez,Antonio Rivera 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/.