Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert March 2024 Quantum Chemistry MY SETTINGS > High-mobility wide bandgap amorphous gallium oxide thin-film transistors for NMOS inverters  Yong Zhang,Chi-Hsin Huang,Kenji Nomura Appl. Phys. Rev. 11, 011418 (2024) Read the article → Python program of interpolation: Potential energy variation of lithium ion conductive perovskite obtained by quantum chemical calculations  Taku Onishi AIP Conf. Proc. 3030, 020001 (2024) Read the article → Theoretical study on laser-induced particle formation of Pd  Yuzuru Kurosaki AIP Conf. Proc. 3030, 020002 (2024) Read the article → Multidimensional potential energy surfaces for rare-gas – Propylene oxide systems  Cecilia Coletti,Federico Palazzetti,Fernando Pirani AIP Conf. Proc. 3030, 020003 (2024) Read the article → Theoretical study of multiphoton absorption of light in semiconductor crystals in the multiband approximation  Vokhob Rasulov,Rustam Rasulov,Ravshan Sultonov,Umida Isomaddinova AIP Conf. Proc. 3045, 020003 (2024) Read the article → Lightening calculations for Schiff base lanthanide complexes  Kosuke Kawahara,Yuta Okumura,Yuji Takiguchi,Daisuke Nakane,Takashiro Akitsu AIP Conf. Proc. 3030, 020006 (2024) Read the article → Computational studies of electric field effects in CO2 methanation on Ni metal surfaces  Katsuhiro Wakamatsu,Takaaki Yasuda,Masato Aratani,Teppei Ogura AIP Conf. Proc. 3030, 020007 (2024) Read the article → Study on analysis approach of canonical molecular orbital calculation in large-scale molecular system  Toshiyuki Hirano,Fumitoshi Sato AIP Conf. Proc. 3030, 020008 (2024) Read the article → A molecular dynamics study on the PD-1-Nivolumab interaction: Roles of the N-terminal loop and N58-glycosylation of PD-1  Takefumi Yamashita AIP Conf. Proc. 3030, 020009 (2024) Read the article → Computational investigation of the inhibition reaction on the free energy surface between SARS-Cov-2 Mpro and N3  Toshio Asada,Ryota Ozawa,Yuki Mitsuta AIP Conf. Proc. 3030, 020010 (2024) Read the article → Ultrafast electron diffuse scattering as a tool for studying phonon transport: Phonon hydrodynamics and second sound oscillations    Laurenz Kremeyer,Tristan L. Britt,Bradley J. Siwick,Samuel C. Huberman Struct. Dyn. 11, 024101 (2024) Read the article → Formation of oxygen vacancy at surfaces of ZnO by trimethylaluminum    Hyobin Eom,Woojin Bae,Ju Young Sung,Ji Hyeon Choi,Kyun Seong Dae,Jae Hyuck Jang,Tae Joo Park,Sang Woon Lee,Bonggeun Shong APL Mater. 12, 031115 (2024) Read the article → Physics based optical modeling of iron disulfide thin films    Awais Zaka,Sabina Abdul Hadi,Pratibha Pal,Dayanand Kumar,Nazek El-Atab,Saeed Alhassan,Ammar Nayfeh APL Mater. 12, 031117 (2024) Read the article → The effect of temperature on the pressure energy distribution in the process of near-wall single bubble collapse  Guohui Zhao (赵国辉),赵国辉,Wei Xu (徐伟),徐伟,Jian Wang (王剑),王剑,Yuanyuan Zhao (赵媛媛),赵媛媛,Fujian Zhao (赵付建),赵付建,Xiuli Wang (王秀礼),王秀礼 Physics of Fluids 36, 032019 (2024) Read the article → Modification of magnetorheological fluid and its compatibility with metal skeleton: Insights from multi-body dissipative particle dynamics simulations and experimental study  Yingtao Sun (孙滢涛),孙滢涛,Zhenhua Wei (魏振华),魏振华,Jianfeng Zhou (周剑锋),周剑锋,Aiqin Mao (毛爱琴),毛爱琴,Di Bian (卞棣),卞棣 Physics of Fluids 36, 032020 (2024) Read the article → Radiation damage effects on electronic and optical properties of β-Ga2O3 from first-principles  Xiaoning Zhang,Xi Liang,Xing Li,Yuan Li,Jia-Yue Yang,Linhua Liu J. Vac. Sci. Technol. A 42, 033201 (2024) Read the article → Cavitation in a binary Lennard–Jones mixture: van der Waals gradient theory and molecular dynamics simulation  V. G. Baidakov (В.Г. Байдаков),В.Г. Байдаков,V. M. Bryukhanov (В.М. Брюханов),В.М. Брюханов Physics of Fluids 36, 034114 (2024) Read the article → Remarkable undercooling capability and metastable thermophysical properties of liquid Nb84.1Si15.9 alloy revealed by electrostatic levitation in outer space  J. Chang,H. P. Wang,H. Liao,D. N. Liu,C. H. Zheng,Q. Wang,M. X. Li,D. D. Zuo,B. Wei Rev. Sci. Instrum. 95, 034501 (2024) Read the article → Adsorption of cadmium selenide clusters: A novel approach to enhance solar energy conversion using armchair graphene nanoribbons    Thi Nhan Tran,Truc Anh Nguyen,Nguyen Vo Anh Duy,Truong Long Nguyen,Van An Dinh,Peter Schall,Minh Triet Dang AIP Advances 14, 035020 (2024) Read the article → Semiclassical reaction rate constant of non-adiabatic system by means of initial value representation    Jia-Xi Zeng,Xin-Zheng Li AIP Advances 14, 035023 (2024) Read the article → Photovoltaic effect on silicon–alumina–ferromagnet tunnel junction providing insights about spin-dependent molecular spintronics solar cells    Pius Suh,Pawan Tyagi AIP Advances 14, 035032 (2024) Read the article → Thermal atomic layer deposition of aluminum oxide, nitride, and oxynitride: A mechanistic investigation    Abu Talha Aqueel Ahmed,Afina faza Hafiyyan,Nurhidayati Nurhidayati,Fani Rahayu Hidayah Rayanisaputri,Khuloud A. Alibrahim,Shubhangi S. Khadtare,Shofiur Rahman,Abdullah N. Alodhayb,Nurul Taufiqu Rochman,Abu Saad Ansari AIP Advances 14, 035133 (2024) Read the article → Influence of cavitation on vortical structures and energy loss in a waterjet pump  Bo Gong (龚波),龚波,Chao Feng (冯超),冯超,Ning Li (李宁),李宁,Xiaoping Ouyang (欧阳晓平),欧阳晓平,Junlian Yin (尹俊连),尹俊连,Dezhong Wang (王德忠),王德忠 Physics of Fluids 36, 035139 (2024) Read the article → On the dynamics of large-amplitude ion-acoustic waves in a non-Maxwellian plasma with nonthermal electrons and an electron beam  Haifa A. Alyousef,S. Neelam Naeem,M. Irshad,Ata-ur-Rahman,Sherif M. E. Ismaeel,S. A. El-Tantawy Physics of Fluids 36, 035151 (2024) Read the article → Understanding the adsorption performance of T-G, T-BN, T-AlN, and T-GaN nanosheets toward the thioguanine anticancer drug via DFT calculations    Md Najmus Sakib,Tanvir Ahmed,Md Adam Shafiulla,Dr. Farzana Afroj,Afiya Akter Piya,Siraj Ud Daula Shamim AIP Advances 14, 035230 (2024) Read the article → A machine learning approach for determining temperature-dependent bandgap of metal oxides utilizing Allen–Heine–Cardona theory and O'Donnell model parameterization    Tarak Nandi,Leebyn Chong,Jongwoo Park,Wissam A. Saidi,Benjamin Chorpening,Samuel Bayham,Yuhua Duan AIP Advances 14, 035231 (2024) Read the article → The effect of point defects on the electronic structure and optical properties of XH2PO4 (X = Li, Na, Mg, Ca) crystals    Zhixin Sun,Hang Dong,Guangyong Jin,Chao Xin AIP Advances 14, 035329 (2024) Read the article → Identification of the optimal site for oxygen adsorption in chemisorbed and oxidized states on pseudomorphic Fe/Ru(0001) surface: A density functional theory computational investigation    Dhiman Banik AIP Advances 14, 035334 (2024) Read the article → Computations of the structural and optoelectronic properties of CdZnS2 based on DFT  Hansraj Karwasara,Karina Khan,Jagrati Sahariya,Amit Soni AIP Conf. Proc. 3025, 040001 (2024) Read the article → First principle investigations of structural and optoelectronic properties of CdMgO2  Shikha Sharma,Karina Khan,Ushma Ahuja,Amit Soni,Jagrati Sahariya AIP Conf. Proc. 3025, 040002 (2024) Read the article → Pure and hybrid DFT computations and compton spectroscopy measurements of Al2O3  Hukmi Chand Suthar,N. L. Heda,B. L. Ahuja AIP Conf. Proc. 3025, 040003 (2024) Read the article → Application of near-infrared (NIR) spectroscopy for predicting changes of water content and rind colour of red delicious Washington apple (Malus domestica) in room temperature storage  Dyah Ayu Agustiningrum,Imran Arra'd Sofianto,Ratih Damayanti,Djarwanto,R. G. Hadi Rahmanto,Rohmah Pari,Listya Mustika Dewi,Adik Bahanawan,Dimas Triwibowo,Teguh Darmawan,Danang Sudarwoko Adi,Yusup Amin,Wahyu Dwianto,Sudarmanto,Narto,Prabu Satria Sejati AIP Conf. Proc. 2973, 050012 (2024) Read the article → Investigation of energy band gap and the synthesis of silver nanoparticles  Hussein Saadoun,Abdulkareem Thjeel Jabbar,Ahmed S. Kamil AIP Conf. Proc. 3036, 050021 (2024) Read the article → Special Topic Preface: Nucleation—Current understanding approaching 150 years after Gibbs  Pablo G. Debenedetti,Yi-Yeoun Kim,Fiona C. Meldrum,Hajime Tanaka J. Chem. Phys. 160, 100401 (2024) Read the article → Perspective: Theory and simulation of highly mismatched semiconductor alloys using the tight-binding method    Christopher A. Broderick,Eoin P. O'Reilly,Stefan Schulz J. Appl. Phys. 135, 100902 (2024) Read the article → The temperature of maximum density for aqueous solutions  Jacobo Troncoso,Diego González-Salgado J. Chem. Phys. 160, 100902 (2024) Read the article → Activation volume and quantum tunneling in the hydrogen transfer reaction between methyl radical and methane: A first computational study    Roberto Cammi,Bo Chen J. Chem. Phys. 160, 104103 (2024) Read the article → Excitation energy transfer and vibronic relaxation through light-harvesting dendrimer building blocks: A nonadiabatic perspective  Joachim Galiana,Benjamin Lasorne J. Chem. Phys. 160, 104104 (2024) Read the article → Unraveling motion in proteins by combining NMR relaxometry and molecular dynamics simulations: A case study on ubiquitin    Candide Champion,Marc Lehner,Albert A. Smith,Fabien Ferrage,Nicolas Bolik-Coulon,Sereina Riniker J. Chem. Phys. 160, 104105 (2024) Read the article → Structure of liquid–vapor interfaces: Perspectives from liquid state theory, large-scale simulations, and potential grazing-incidence x-ray diffraction    F. Höfling,S. Dietrich J. Chem. Phys. 160, 104107 (2024) Read the article → Cluster perturbation theory IX: Perturbation series for the coupled cluster singles and doubles ground state energy  Andreas Erbs Hillers-Bendtsen,Frank Jensen,Kurt V. Mikkelsen,Jeppe Olsen,Poul Jørgensen J. Chem. Phys. 160, 104108 (2024) Read the article → On-the-fly simulation of time-resolved fluorescence spectra and anisotropy  Chao Xu,Congru Lin,Jiawei Peng,Juanjuan Zhang,Shichen Lin,Feng Long Gu,Maxim F. Gelin,Zhenggang Lan J. Chem. Phys. 160, 104109 (2024) Read the article → Reducing the time-step errors in diffusion Monte Carlo  Tyler A. Anderson,Manolo C. Per,C. J. Umrigar J. Chem. Phys. 160, 104110 (2024) Read the article → Tensor-SqRA: Modeling the transition rates of interacting molecular systems in terms of potential energies    Alexander Sikorski,Amir Niknejad,Marcus Weber,Luca Donati J. Chem. Phys. 160, 104112 (2024) Read the article → Translational eigenstates of He@C60 from four-dimensional ab initio potential energy surfaces interpolated using Gaussian process regression    K. Panchagnula,D. Graf,F. E. A. Albertani,A. J. W. Thom J. Chem. Phys. 160, 104303 (2024) Read the article → Theoretical and experimental OD-stretch vibrational spectroscopy of heavy water  Tetsuyuki Takayama,Takuhiro Otosu,Shoichi Yamaguchi J. Chem. Phys. 160, 104504 (2024) Read the article → Prediction of water anomalous properties by introducing the two-state theory in SAFT  Nefeli Novak,Xiaodong Liang,Georgios M. Kontogeorgis J. Chem. Phys. 160, 104505 (2024) Read the article → Pseudo-marginal approximation to the free energy in a micro–macro Markov chain Monte Carlo method  Hannes Vandecasteele,Giovanni Samaey J. Chem. Phys. 160, 104702 (2024) Read the article → Photo-activated dynamic isomerization induced large density changes in liquid crystal polymers: A molecular dynamics study  Akhil Reddy Peeketi,Edwin Joseph,Narasimhan Swaminathan,Ratna Kumar Annabattula J. Chem. Phys. 160, 104902 (2024) Read the article → Temperature dependence of the dynamics and interfacial width in nanoconfined polymers via atomistic simulations  Nikolaos Patsalidis,George Papamokos,George Floudas,Vagelis Harmandaris J. Chem. Phys. 160, 104904 (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. 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