Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert June 2024 Quantum Chemistry MY SETTINGS > Phase space representation of sound field excited by a noise source in underwater acoustic waveguide  A. L. Virovlyansky,A. Yu. Kazarova J. Acoust. Soc. Am. 155, 3930–3941 (2024) Read the article → Metal free boron nitride quantum dots (BNQDs) as ultraviolet driven photo-catalyst for organic waste removal, theoretical calculations and experimental study  Shinwar A. Idrees,Lazgin A. Jamil,Khalid M. Omer AIP Conf. Proc. 2944, 020012 (2024) Read the article → Synthesis, characterization and DFT study of novel xanthate ligand complexes with manganese (II), iron (II), cobalt (II), nickel (II), copper (II), and zinc (II) and their adducts with nitrogen base ligands  Mohammed Mahmoud Molla-Babaker,Maher Khalid,Saad E. AL-Mukhtar AIP Conf. Proc. 2944, 020018 (2024) Read the article → Wave functions consistent with experimental x-ray diffraction data: A hircocervus becomes reality  Alessandro Genoni Chem. Phys. Rev. 5, 021306 (2024) Read the article → Exciton control enables high-performance colloidal quantum well light-emitting diodes  Sujuan Hu,Wenbin Xiang,Baiquan Liu,Lingjiao Zhang,Genghui Zhang,Min Guo,Jinhu Yang,Yunfei Ren,Junhong Yu,Zhenyu Yang,Huayu Gao,Jing Wang,Qifan Xue,Fion Sze Yan Yeung,Jiayu Zhang,Hoi Sing Kwok,Chuan Liu Appl. Phys. Rev. 11, 021428 (2024) Read the article → Preface to Special Topic: The Advent of Ultrafast X-Ray Absorption Spectroscopy  Emiliano Principi Struct. Dyn. 11, 030401 (2024) Read the article → Numerical analysis of high vacuum packaging efficiency for narrow structured devices  Zhengwei Mei,Siwei Wang,Wenyu Lin,Xudi Wang,Yuqing Wang J. Vac. Sci. Technol. B 42, 044202 (2024) Read the article → An electron-correlated study of regulating the optical properties of polycyclic aromatic hydrocarbons by tuning their geometry  Tista Basak,Tushima Basak AIP Conf. Proc. 3122, 050003 (2024) Read the article → Hf decorated graphene for hydrogen storage: A first principles approach  Ravindra Karde,Baliram Lone AIP Conf. Proc. 3122, 050020 (2024) Read the article → An equivalent surface model bridging intermolecular interactions and the normalization of substrate wettability  Niming Peng (彭匿明),彭匿明,Lanlan Wang (王兰兰),王兰兰,Rong Wei (魏荣),魏荣,Guojun Li (李国俊),李国俊,Wei Jiang (姜维),姜维,Weitao Jiang (蒋维涛),蒋维涛,Hongzhong Liu (刘红忠),刘红忠 Physics of Fluids 36, 062019 (2024) Read the article → Investigating molecular interactions between Kaiso and nuclear co-repressor using molecular simulations    Bidhya Thapa,Narayan P. Adhikari AIP Advances 14, 065030 (2024) Read the article → Experimental and theoretical studies on self-diffusion in amorphous germanium    Tim Böckendorf,Jan Kirschbaum,Felix Kipke,Dominique Bougeard,John Lundsgaard Hansen,Arne Nylandsted Larsen,Matthias Posselt,Hartmut Bracht AIP Advances 14, 065129 (2024) Read the article → Aerodynamic characteristics of a square cylinder in transverse oscillating flows  Xincong Wang (王昕聪),王昕聪,Qiusheng Li (李秋胜),李秋胜,Ming Li (李明),李明,Bin Lu (陆斌),陆斌 Physics of Fluids 36, 065152 (2024) Read the article → Solvent effect in H-BEA catalyzed cyclohexanol dehydration reaction  Sha Li,Huimin Chen J. Chem. Phys. 160, 231101 (2024) Read the article → Exploring potential energy surfaces to reach saddle points above convex regions  M. Gunde,A. Jay,M. Poberžnik,N. Salles,N. Richard,G. Landa,N. Mousseau,L. Martin-Samos,A. Hemeryck J. Chem. Phys. 160, 232501 (2024) Read the article → The development of the QM/MM interface and its application for the on-the-fly QM/MM nonadiabatic dynamics in JADE package: Theory, implementation, and applications  Haiyi Huang,Jiawei Peng,Yulin Zhang,Feng Long Gu,Zhenggang Lan,Chao Xu J. Chem. Phys. 160, 234101 (2024) Read the article → Improved optimization for the neural-network quantum states and tests on the chromium dimer  Xiang Li,Jia-Cheng Huang,Guang-Ze Zhang,Hao-En Li,Zhu-Ping Shen,Chen Zhao,Jun Li,Han-Shi Hu J. Chem. Phys. 160, 234102 (2024) Read the article → TDDFT and the x-ray absorption spectrum of liquid water: Finding the "best" functional    Thomas Fransson,Lars G. M. Pettersson J. Chem. Phys. 160, 234105 (2024) Read the article → Maximization of linear independence of basis function products  Georgii N. Sizov,Vincent Lazeran,Llorenç Balada Gaggioli,Viktor N. Staroverov J. Chem. Phys. 160, 234106 (2024) Read the article → Reactions dynamics for X + H2 insertion reactions (X = C(1D), N(2D), O(1D), S(1D)) with Cayley propagator ring-polymer molecular dynamics  Wenbin Jiang,Yuhao Chen,Yongle Li J. Chem. Phys. 160, 234107 (2024) Read the article → Critical assessment of the x-ray restrained wave function approach: Advantages, drawbacks, and perspectives for density functional theory and periodic ab initio calculations  Alessandro Genoni,Ángel Martín Pendás J. Chem. Phys. 160, 234108 (2024) Read the article → Calculation of quasi-diabatic states within the DFT/MRCI(2) framework: The QD-DFT/MRCI(2) method  Simon P. Neville,Michael S. Schuurman J. Chem. Phys. 160, 234109 (2024) Read the article → Steady-state probabilities for Markov jump processes in terms of powers of the transition rate matrix    Diego Frezzato J. Chem. Phys. 160, 234111 (2024) Read the article → Direct biexciton generation in Si nanocrystal by a single photon  S. A. Fomichev,V. A. Burdov J. Chem. Phys. 160, 234301 (2024) Read the article → On the increased interfacial resistance of hydrogen in carbon nanotube arrays and its effect on gas mixture separation    Matthew M. Kratzer,Suresh K. Bhatia,Alexander Y. Klimenko J. Appl. Phys. 135, 234301 (2024) Read the article → Intrinsic spin Hall and Rashba effects in metal nitride bromide monolayer for spin-orbitronics    Pradip Nandi,Shivam Sharma,Abir De Sarkar J. Appl. Phys. 135, 234302 (2024) Read the article → On the rearrangement and dissociation mechanism of in its triply-degenerate ground state  T. Mondal,A. J. C. Varandas J. Chem. Phys. 160, 234302 (2024) Read the article → Decrypting the critical point of internal rotation of formaldehyde: A rotational study of the acrolein–formaldehyde complex  Meiyue Li,Xiao Tian,Weiping Du,Xiujuan Wang,Juncheng Lei,Tianyue Gao,Siyu Zou,Xuefang Xu,Hao Wang,Junhua Chen,Qian Gou J. Chem. Phys. 160, 234303 (2024) Read the article → Quadruple bonds in MoC: Accurate calculations and precise measurement of the dissociation energy of low-lying states of MoC  Alexandros Androutsopoulos,Demeter Tzeli,Kimberly H. Tomchak,Michael D. Morse J. Chem. Phys. 160, 234304 (2024) Read the article → Luminescence properties of endohedrally doped group-IV clusters  Xiaowei Yang,Nanshu Liu,Jijun Zhao,Si Zhou J. Chem. Phys. 160, 234305 (2024) Read the article → Effects of temperature and CO2 concentration on the early stage nucleation of calcium carbonate by reactive molecular dynamics simulations  Ling Qin,Junyi Yang,Jiuwen Bao,Gaurav Sant,Sheng Wang,Peng Zhang,Xiaojian Gao,Hui Wang,Qi Yu,Ditao Niu,Mathieu Bauchy J. Chem. Phys. 160, 234501 (2024) Read the article → Local and global expansivity in water    Jan Philipp Gabriel,Robin Horstmann,Martin Tress J. Chem. Phys. 160, 234502 (2024) Read the article → Impact of interfacial curvature on molecular properties of aqueous interfaces  M. de la Puente,D. Laage J. Chem. Phys. 160, 234504 (2024) Read the article → Onset of spin entanglement in doped carbon nanotubes studied by EPR  Andreas Sperlich,Klaus H. Eckstein,Florian Oberndorfer,Bernd K. Sturdza,Michael Auth,Vladimir Dyakonov,Roland Mitric,Tobias Hertel J. Chem. Phys. 160, 234702 (2024) Read the article → Orientational dynamics of the water layer adjacent to Au surface accelerated by polarization effect  Zhidong Zhai,Qun Chen,Yin Wang,Wei Ren,Pan Guo J. Chem. Phys. 160, 234704 (2024) Read the article → p-block germanenes as a promising electrocatalysts for the oxygen reduction reaction  Pengju Wang,Weizhi Xia,Nanshu Liu,Wei Pei,Si Zhou,Yusong Tu,Jijun Zhao J. Chem. Phys. 160, 234705 (2024) Read the article → Strong electron–phonon coupling and multigap superconductivity in 2H/1T Janus MoSLi monolayer  Hongmei Xie,Zhijing Huang,Yinchang Zhao,Hao Huang,Geng Li,Zonglin Gu,Shuming Zeng J. Chem. Phys. 160, 234707 (2024) Read the article → A polarizable valence electron density based force field for high-energy interactions between atoms and molecules    José Romero,Paulo Limão-Vieira,Thana Maihom,Kersti Hermansson,Michael Probst J. Chem. Phys. 160, 235101 (2024) Read the article → Helium aggregation and surface morphology near grain boundaries in plasma-facing tungsten    Karl D. Hammond,Dimitrios Maroudas,Brian D. Wirth J. Appl. Phys. 135, 235103 (2024) Read the article → On the grain size effects of the spallation in Pb by quasi-coarse-grained molecular dynamics    Haijin Wang,Run Li,Yibo Gao,Yongfeng Huang,Shifang Xiao,Xiaofan Li,Kun Wang J. Appl. Phys. 135, 235104 (2024) Read the article → The impact of S vacancies on the modulation of the work function and Schottky barrier at the Au/MoS2 interface    Duxing Xie,Fengzhen Yang,Xu Qiu,Yuhao Hu,Yi Sun,Shuang He,Xiufeng Wang J. Appl. Phys. 135, 235105 (2024) Read the article → Determination of band offsets at the interfaces of NiO, SiO2, Al2O3, and ITO with AlN    Hsiao-Hsuan Wan,Jian-Sian Li,Chiao-Ching Chiang,Xinyi Xia,David C. Hays,Nahid Sultan Al-Mamun,Aman Haque,Fan Ren,Stephen J. Pearton J. Appl. Phys. 135, 235301 (2024) Read the article → Physical mechanism underlying the enhancement effect of carbon in heavily phosphorus-doped Czochralski silicon substrate on phosphorus out-diffusion within n/n+ epitaxial wafer    Shenzhong Li,Tong Zhao,Defan Wu,Xingbo Liang,Hao Chen,Qunlin Nie,Daxi Tian,Xiangyang Ma,Deren Yang J. Appl. Phys. 135, 235704 (2024) Read the article → Achieving n-type doped monoclinic alloys    Sierra Seacat,Hartwin Peelaers J. Appl. Phys. 135, 235705 (2024) Read the article → Native defects and their complexes in spinel LiGa5O8    Klichchupong Dabsamut,Kaito Takahashi,Walter R. L. Lambrecht J. Appl. Phys. 135, 235707 (2024) Read the article → Thermal-induced bandgap broadening phenomenon in copolymer organic semiconductors  Hengdian Chang,Jun Zhang,Xin Wu,Haonan Lin,Yabin Mou,Zhiyao Wu,Jia Zhou,Haowen Qian,Jiafei Yao,Kemeng Yang,Jing Chen,Man Li,Wen Li,Mingdong Yi,Song Bai,Yufeng Guo Appl. Phys. Lett. 124, 252101 (2024) Read the article → Above room-temperature two-dimensional ferromagnetic half-metals in Mn-based Janus magnets  Xiang-Fan Huang,Kang-Jie Li,Zequan Wang,Shi-Bo Zhao,Bing Shen,Zu-Xin Chen,Yusheng Hou Appl. Phys. Lett. 124, 252402 (2024) Read the article → Ferroelectric metals in van der Waals bilayers  Jiagang Zhang,Ying Dai,Ting Zhang Appl. Phys. Lett. 124, 252906 (2024) Read the article → The spin-orbital proximity effect induced spin-valley locking and Rashba splitting in heterostructure of BP/MoSe2  Shidong Zhang,Jingjing Yao Appl. Phys. Lett. 124, 253102 (2024) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 AIP Publishing. All rights reserved. 1305 Walt Whitman Rd., Melville, NY 11747 This email has been sent to znamenski.someunknown@blogger.com 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. To change the alerts you are subscribed to, please amend your settings. If you no longer wish to receive emails from us then please unsubscribe. 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@aip.org or visit pubs.aip.org/advertising.