Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  February 2025 Topic Alert ALL ARTICLES > Light–matter interaction Hamiltonians in cavity quantum electrodynamics Michael A. D. Taylor,Arkajit Mandal,Pengfei Huo READ MORE > Machine learning in molecular biophysics: Protein allostery, multi-level free energy simulations, and lipid phase transitions Qiang Cui READ MORE > Bond dipole-based geometric theory of band alignment Zeyu Jiang,Damien West,Shengbai Zhang READ MORE > Electronic structure of YV6Sn6 probed by de Haas–van Alphen oscillations and density functional theory Kyryl Shtefiienko,Cole Phillips,Shirin Mozaffari,Richa P. Madhogaria,William R. Meier,David G. Mandrus,David E. Graf,Keshav Shrestha READ MORE > Constraining neutrinoless double beta decay matrix elements from ab initio nuclear theory Antoine Belley,Takayuki Miyagi,Ragnar Stroberg,Jason D. Holt READ MORE > Synthesis and bio-evaluation of 2-Methyl Indole-3-carboxaldehyde derivatives as potential lanosterol 14-demethylase inhibitors Alyaa Jabbar,Yasameen K. Al-Majedy READ MORE > Quantum confinement Bohr radius effects of quantum dots using Brus mathematical model Mubarak Hamad Oglah,Abdulqader Ali Hasan,Watban Ibrahim Mahmood READ MORE > Investigation of the inhibitory effects of a pyrimidine derivative on mild steel corrosion in hydrochloric acid Nooralhuda Salam,Hasan Rasheed Obayes,Khalida F. Al-Azawi READ MORE > Finding the dominant mechanism contributing to neutrinoless double-beta decay Vasile Alin Sevestrean,Andrei Neacsu READ MORE > Modification of nuclear matrix elements of neutrinoless double-β decay Jun Terasaki READ MORE > The effect of solvent extraction of natural dye on band gap energy for DSSC aplication Wa Ode Nirwana Sari Halidun,E. Erniwati,Ismail Saleh READ MORE > Origin of the change in giant magnetoresistance effects of Fe/V multilayer by hydrogen absorption Satoshi Akamaru,Kyosuke Miyake READ MORE > Giant strain tunability in polycrystalline ceramic films via helium implantation A. Blázquez Martínez,S. Glinšek,T. Granzow,J.-N. Audinot,P. Fertey,J. Kreisel,M. Guennou,C. Toulouse READ MORE > Polyacrylamide structural instability and degradation induced by nanobubbles: A molecular simulation study Xuesong Zhang (张雪松),张雪松,Zhenzhong Fan (范振忠),范振忠,Li Cai (才力),才力,Yuanfeng Fu (付沅峰),付沅峰,Jingang Liu (刘金刚),刘金刚,Qingwang Liu (刘庆旺),刘庆旺,Qilei Tong (仝其雷),仝其雷,Sanyuan Qiao (乔三原),乔三原,Ao Sun (孙傲),孙傲 READ MORE > Stability and dynamic characteristics of hydrogen nanobubble Jie Zhang (张洁),张洁,Bowei Zhang (张博威),张博威,Junying Wang (王俊英),王俊英,Tongjia Zhang (张彤嘉),张彤嘉,Kun Jiang (蒋锟),蒋锟,Hui Jin (金辉),金辉 READ MORE > Quantum-chemistry-based mechanisms for the regulation of coal-nanofluid wetting in different coal ranks Guanhua Ni (倪冠华),倪冠华,Yuanmeng Shang (尚元梦),尚元梦,Zhao Li (李钊),李钊,Zhenglin Fu (付正麟),付正麟,Li Gong (巩俐),巩俐,Moyu Li (李茉玉),李茉玉,Yu Guo (郭瑜),郭瑜,Mingkui Jia (贾明魁),贾明魁,Dong Liu (刘东),刘东 READ MORE > A microscopic study on the nucleation of cage structures and interfacial growth characteristics during methane hydrate synthesis process Jia Li (李佳),李佳,Peng Zhao (赵鹏),赵鹏,Zhaoliang Wang (王照亮),王照亮 READ MORE > Novel precursor for the preparation of vanadium sulfide layers with atomic layer deposition Zsófia Baji,Zsolt Fogarassy,Attila Sulyok,Zsolt Endre Horváth,Zoltán Szabó READ MORE > Revisiting the assignment of atomic charges in metal oxides based on core-level x-ray photoelectron spectra: The case of Ti in SrTiO3(001) Scott A. Chambers,Peter V. Sushko,Paul S. Bagus READ MORE > Flow-induced vibrations of a square cylinder at different angles of attack: The importance of the in-line vibrations Boyang Li,Huichao Li,Yongjian Zhong,Baoshou Zhang,Shenfang Li,Junlei Wang,Rui Zhang,Peng Han READ MORE > Water cavitation results from the kinetic competition of bulk, surface, and surface-defect nucleation events Philip Loche,Matej Kanduč,Emanuel Schneck,Roland R. Netz READ MORE > Estimating viscosities of semiconductor-manufacturing gases Esteban Gonzalez READ MORE > Electronic and optical properties of molybdenum disulfide (MoS2) mono layer using density functional theory (DFT) calculations Zeleke Deressa Gerbi READ MORE > Mg-MOF-74: A novel material for adsorption and detection of toxic gases Dipak Adhikari,Ravi Karki,Kapil Adhikari,Nurapati Pantha READ MORE > Pressure-induced metallization and semiconductor PN transition in InAs Yang Gao,Yushi Gu,Teng Zhuang,Lianhua Tian,Guangrui Gu,Hongguang Piao,Baojia Wu,Yonghao Han READ MORE > Water vapor adsorption in Devonian Marcellus shale kerogen: Experiment and molecular simulation Xingzhe Wang,Yu Liu,Guijie Sang,Liguang Mao,Tengwei Gao READ MORE > Three-dimensional collapse analysis of deep-buried tunnels in weak surrounding rock considering longitudinal collapse width and flexible support Jian Zhou (周建),周建,Xinan Yang (杨新安),杨新安,Mingjie Ma (马明杰),马明杰,Luheng Li (李路恒),李路恒 READ MORE > Tailoring optical properties of graphene through silver nanoparticle incorporation: A facile spray pyrolysis approach Ayat M. Yahya,Azhar I. Hassan,Evan T. Salim,Ali J. Addie READ MORE > Dynamic excitons in organic light-emitting systems Katsuaki Suzuki,Eri Sakuda,Yosuke Tani,Midori Akiyama,Ken Albrecht,Naoya Aizawa,Seiichiro Izawa,Hironori Kaji READ MORE > Ultrafast dynamics of hot carriers: Theoretical approaches based on real-time propagation of carrier distributions Jelena Sjakste,Raja Sen,Nathalie Vast,Jerome Saint-Martin,Mohammad Ghanem,Philippe Dollfus,Felipe Murphy-Armando,Junichi Kanasaki READ MORE > Double ionization potential equation-of-motion coupled-cluster approach with full inclusion of 4-hole–2-particle excitations and three-body clusters Karthik Gururangan,Achintya Kumar Dutta,Piotr Piecuch READ MORE > Energy level alignment of confined hole states in InAs1−x−ySbxPy asymmetric double quantum dots for single-photon energy up- and downconversion Karen M. Gambaryan,Owen Ernst,Torsten Boeck,Oliver Marquardt READ MORE > Stacking-dependent tunable valley splitting in Janus SMoSiN2-based van der Waals heterostructure Hui Zeng,Weijie Zhang,Chengyu Qiu,Jun Zhao,Dazhi Ding READ MORE > Distinct effects of Na and heavy alkali (K, Rb) incorporation in Cu(In, Ga)Se2 solar cells Yinglin Guan,Qinglin Zhang,Ye Xiao,Minru Wen,Le Huang READ MORE > Anisotropic phonon responses of 2D NbOX2 (X=Cl, Br, I) under uniaxial tensile strain Xiaoyue Fan,Ziling Shen,Deng Hu,Youning Liu,Tianhong Tang,Wenchen Yang,Haiyang Liu,Yuxin Song,Qinsheng Wang,Baoli Liu,Zhiwei Wang,Jin-Jian Zhou,Gang Wang READ MORE > Native antisite defects in h-BN Song Li,Pei Li,Adam Gali READ MORE > Oxygen impurities in AlN and their impact on optical absorption Qimin Yan,John L. Lyons,Luke Gordon,Anderson Janotti,Chris G. Van de Walle READ MORE > Exploring the potential of 2D PtTe2-based memristors for neuromorphic computing Xiaojuan Lian,Xin Zhang,Shiyu Li,Bingxin Ding,Jiyuan Jiang,Yunbo Zhang,Yufeng Guo,Zhikuang Cai,Lei Wang READ MORE > Anti-irradiation reinforcement in NiFe/oxide composite structure by electronic reconstruction and structural stabilization for efficient magnetoresistive sensor in aerospace/radiotherapy applications Ronggui Zhu,Tong Guo,Lei Ding,Fei Meng,Boyi Wang,Yu Qi,Xutong Meng,Baohe Li,Chun Feng,Guanghua Yu READ MORE > Enhanced piezoelectricity in TiSXY monolayers based on electronegative polar moments effect Dai-Song Tang,Yu-Qing Luo,Dan-Yang Zhu,Jun-Hui Wang,Xian-Tong Shao,Shou-Xin Cui,Xiao-Chun Wang READ MORE > A controllable doping method for Ga2O3 film construction and optimized density for high-performance photodetectors Yubin Hu,Degao Xu,Xiaoyan Li,Nan Jiang,Fangjun Wang,Jun Hong,Gang Ouyang,Wei Hu READ MORE > Enhanced near-infrared photoresponse of SnS2 nanosheets by Er–Yb co-doping Lei Wang,Tengfei Huang,Ruipeng Hou,Baocheng Yang READ MORE > Tunable magnetic phase transition and room temperature magnetocaloric effect in La0.67Ba0.33MnO3 nanoparticles Zhaomei Liu,Haibo Niu,Shaobo Xi READ MORE > Li-ion storage characteristics and migration mechanisms of intrinsic, doped, and oxygen-deficient CeO2 and La2O3: A study using DFT+U Yucheng Hu,Na Jin,Lei Sun,Ying Liu,Xin Tian READ MORE > Electron-propagator methods versus experimental ionization energies Ernest Opoku,Filip Pawłowski,J. V. Ortiz READ MORE > Nonempirical dielectric dependent hybrid as an accurate starting point for the single shot G0W0 calculation of chalcopyrite semiconductors Subrata Jana,Arghya Ghosh,Abhishek Bhattacharjee,Dimple Rani,Manoar Hossain,Prasanjit Samal READ MORE > An efficient approach to estimate electronic couplings in molecular pairs using molecular orbital grids Raquel Rubert-Albiol,Daniel Aranda,Enrique Ortí,Jesús Cerdá,Juan Aragó READ MORE > Decoherence dynamics in molecular qubits: Exponential, Gaussian and beyond Ignacio Gustin,Xinxian Chen,Ignacio Franco READ MORE > On the entanglement of chromophore and solvent orbitals Xinwei Ji,Zheng Pei,Kim Ngan Huynh,Junjie Yang,Xiaoliang Pan,Binju Wang,Yuezhi Mao,Yihan Shao READ MORE > Highly efficient path-integral molecular dynamics simulations with GPUMD using neuroevolution potentials: Case studies on thermal properties of materials Penghua Ying,Wenjiang Zhou,Lucas Svensson,Esmée Berger,Erik Fransson,Fredrik Eriksson,Ke Xu,Ting Liang,Jianbin Xu,Bai Song,Shunda Chen,Paul Erhart,Zheyong Fan READ MORE > Follow us on social media Copyright © 2025 AIP Publishing. 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