Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser | Forward to a Friend AIP Publishing Topic Alert August 2022 Quantum Chemistry My Settings Mangosteen peel extract as a green corrosion inhibitor of mild steel in 1 m hydrochloric acid: Gravimetric, quantum chemical, and Monte Carlo simulation studies  Risnawati, Nurul Ismillayli, Saprini Hamdiani, Agus Abhi Purwoko, and Saprizal Hadisaputra AIP Conference Proceedings 2638, 020015 (2022) Read the article → Study the effective addition of coumarin dye on the optical properties of poly (methyl meth acrylate)  Zainab J. Neamah, Kareem A. Jasim, and Balqees A. Ahmed AIP Conference Proceedings 2437, 020017 (2022) Read the article → Study and preparation of optoelectronic properties of AgAl1-xInxSe2/Si heterojunction solar cell applications  Bushra H. Hussein, Iman Hameed Khudayer, Bushra K. H. Al-Maiyaly, and Hanan K. Hassun AIP Conference Proceedings 2437, 020032 (2022) Read the article → Non-thermal plasma effects on of structural and optical properties of Nio:Li thin films prepared by the spray pyrolysis technique  Anaam N. Mohsin, Ramiz Ahmed Al-Ansari, and Ban H. Adil AIP Conference Proceedings 2437, 020095 (2022) Read the article → Photodetector properties of [perovskite - porous silicon] heterojunction  Ali Mohammed Ali, Rusul A. Ghazi, and Bahjat B. Kadhim AIP Conference Proceedings 2437, 020110 (2022) Read the article → Doping a Bi atom in silicene nanoribbons in the presence of an external electric field  Hoang Van Ngoc AIP Conference Proceedings 2570, 030011 (2022) Read the article → UV/vis absorption computational studies of azobenzene derivatives ((4-aminomethyl)phenylazobenzoic acid (AMPB)) with amino acid  Liana Dewi Nuratikah, Bambang Cahyono, and Parsaoran Siahaan AIP Conference Proceedings 2638, 040001 (2022) Read the article → Evaluation of temperature effect on conformation of protein interaction E-cadherin..ADTC5 complex: Molecular dynamic simulation  Risky Ade Putra, Dwi Hudiyanti, Pratama Jujur Wibawa, Vivitri Dewi Prasasty, and Parsaoran Siahaan AIP Conference Proceedings 2638, 040002 (2022) Read the article → Effect of temperature variation on the structure of gene-translated thermostable lipase by molecular dynamic simulation  Teuku M. Iqbalsyah, Risa C. Balqis, Febriani, and Setyanto T. Wahyudi AIP Conference Proceedings 2638, 040003 (2022) Read the article → In silico screening of active compounds from soursop, mimosa, reeds, and Pandanus leaves as inhibitors for xanthine oxidase  Amsor Abdul Gofur, Trivadila, Luthfan Irfana, and Dyah Iswantini AIP Conference Proceedings 2638, 040004 (2022) Read the article → Mode-selective ballistic pathway to a metastable electronic phase    Hannes Böckmann, Jan Gerrit Horstmann, Abdus Samad Razzaq, Stefan Wippermann, and Claus Ropers Structural Dynamics 9, 045102 (2022) Read the article → Anticancer potential of various extracts of the marine sponge Halichondriidae sp. from Kangean Island  Moh. Farid Rahman, Siti Mariyah Ulfa, Masruri, Ferdyansah Setiawan, and Faizal M. Zubair AIP Conference Proceedings 2638, 060001 (2022) Read the article → Synthesis and molecular docking of 5-(2-fluorophenyl)-3-(naphthalene-1-yl)-1-phenyl-1H-pyrazole as potential anti-breast cancer agent  Nisa Ulhukmi, Adel Zamri, Neni Frimayanti, and Jasril AIP Conference Proceedings 2638, 060007 (2022) Read the article → Angiotensin converting enzyme inhibitors from Abelmoschus manihot (L.) Medik leaves: A molecular docking study  Siboantua Broolin Simanjuntak, Marko Jeremia Kalalo, Tri Hebber, Trina Ekawati Tallei, and Fatimawali AIP Conference Proceedings 2638, 070002 (2022) Read the article → Evaluating the immunomodulatory properties of Cyperus rotundus tuber's bioactive compounds using a molecular docking approach  Ellen Hotmian, Nurul Qalbiyyah Ma'ruf, Adinda Dwi Tania, Elly Juliana Suoth, Fatimawali, and Trina Ekawati Tallei AIP Conference Proceedings 2638, 070004 (2022) Read the article → A molecular screening of HER2 inhibitors from Curcuma zedoaria  Syafrizayanti, Amelinda Rama, and Emil Salim AIP Conference Proceedings 2638, 070007 (2022) Read the article → Understanding synaptic characteristics of nonvolatile analog redox transistor based on mobile ion-modulated-electrolyte thickness model for neuromorphic applications  Nayeon Kim, Heebum Kang, Hyun Wook Kim, Eunryeong Hong, and Jiyong Woo Appl. Phys. Lett. 121, 072105 (2022) Read the article → Strain-tunable magnetic transition in few-layer 1T-VSe2  Jiaming Sun, Xiaofang Jia, Yuyan Wang, and Junying Zhang Appl. Phys. Lett. 121, 072402 (2022) Read the article → A large anomalous Hall conductivity induced by Weyl nodal lines in Fe70Al30  Bing Lv, Pei Liu, Yongzuo Wang, Cunxu Gao, and Mingsu Si Appl. Phys. Lett. 121, 072405 (2022) Read the article → The enhanced dielectric property of the graphene composite anchored with non-planar iron single-atoms  Yanan Shi, Bei Li, Xinyu Jiang, Xiao Zhang, Xitian Zhang, Yujin Chen, and Chunling Zhu Appl. Phys. Lett. 121, 073102 (2022) Read the article → Conductive mechanism in memristor at the thinnest limit: The case based on monolayer boron nitride  Xiao-Dong Li, Nian-Ke Chen, Bai-Qian Wang, and Xian-Bin Li Appl. Phys. Lett. 121, 073505 (2022) Read the article → Narrow bandgap potassium titanate-molybdate-based d0 ferroelectrics    Or Shafir, and Ilya Grinberg Journal of Applied Physics 132, 074101 (2022) Read the article → Screening of bimetallic electrocatalysts for water purification with machine learning  Richard Tran, Duo Wang, Ryan Kingsbury, Aini Palizhati, Kristin Aslaug Persson, Anubhav Jain, and Zachary W. Ulissi J. Chem. Phys. 157, 074102 (2022) Read the article → An optimally tuned range-separated hybrid starting point for ab initio GW plus Bethe–Salpeter equation calculations of molecules    Caroline A. McKeon, Samia M. Hamed, Fabien Bruneval, and Jeffrey B. Neaton J. Chem. Phys. 157, 074103 (2022) Read the article → Triple electron–electron–proton excitations and second-order approximations in nuclear–electronic orbital coupled cluster methods  Fabijan Pavošević, and Sharon Hammes-Schiffer J. Chem. Phys. 157, 074104 (2022) Read the article → Perturbation calculation of the uniform electron gas with a transcorrelated Hamiltonian    Hongjun Luo, and Ali Alavi J. Chem. Phys. 157, 074105 (2022) Read the article → Self-adaptive real-time time-dependent density functional theory for x-ray absorptions    Linfeng Ye, Hao Wang, Yong Zhang, and Wenjian Liu J. Chem. Phys. 157, 074106 (2022) Read the article → Unbiased disentanglement of conformational baths with the help of microwave spectroscopy, quantum chemistry, and artificial intelligence: The puzzling case of homocysteine  Iker León, Marco Fusè, Elena R. Alonso, Santiago Mata, Giordano Mancini, Cristina Puzzarini, José L. Alonso, and Vincenzo Barone J. Chem. Phys. 157, 074107 (2022) Read the article → Optimization of the Ewald method for calculating Coulomb interactions in molecular simulations  K. D. Hammonds, and D. M. Heyes J. Chem. Phys. 157, 074108 (2022) Read the article → ℏ2 expansion of the transmission probability through a barrier    Eli Pollak, and Jianshu Cao J. Chem. Phys. 157, 074109 (2022) Read the article → Effect of amorphous phase on the migration mechanism of basal/prismatic interface in Mg alloys  R. Shi, H. Y. Song, and L. Han Journal of Applied Physics 132, 074301 (2022) Read the article → Electron attachment to fluorodeoxyglucose: Dissociation dynamics in a molecule of near-zero electron affinity    Eugene Arthur-Baidoo, Milan Ončák, and Stephan Denifl J. Chem. Phys. 157, 074301 (2022) Read the article → Ionization energies and cationic bond dissociation energies of RuB, RhB, OsB, IrB, and PtB  Dakota M. Merriles, and Michael D. Morse J. Chem. Phys. 157, 074303 (2022) Read the article → Structural and electrocatalytic properties of copper clusters: A study via deep learning and first principles  Xiaoning Wang, Haidi Wang, Qiquan Luo, and Jinlong Yang J. Chem. Phys. 157, 074304 (2022) Read the article → The chemistry of AlF and CaF production in buffer gas sources    X. Liu, W. Wang, S. C. Wright, M. Doppelbauer, G. Meijer, S. Truppe, and J. Pérez-Ríos J. Chem. Phys. 157, 074305 (2022) Read the article → Electronic structure analysis of copper photoredox catalysts using the quasi-restricted orbital approach  Christian Sandoval-Pauker, and Balazs Pinter J. Chem. Phys. 157, 074306 (2022) Read the article → Full-dimensional automated potential energy surface development and dynamics for the OH + C2H6 reaction  Balázs Gruber, Viktor Tajti, and Gábor Czakó J. Chem. Phys. 157, 074307 (2022) Read the article → Vibronic recovering of functionality of quantum cellular automata based on bi-dimeric square cells with violated condition of strong Coulomb repulsion  Boris Tsukerblat, Andrew Palii, Shmuel Zilberg, Denis Korchagin, Sergey Aldoshin, and Juan Modesto Clemente-Juan J. Chem. Phys. 157, 074308 (2022) Read the article → Sequential and concerted C–C and C–O bond dissociation in the Coulomb explosion of 2-propanol  Dror M. Bittner, Krishnendu Gope, Ester Livshits, Roi Baer, and Daniel Strasser J. Chem. Phys. 157, 074309 (2022) Read the article → Interactions of nitric oxide molecules with pure and oxidized silver clusters /AgnO± (n=11–13): A computational study  Eva M. Fernández, and Luis C. Balbás J. Chem. Phys. 157, 074310 (2022) Read the article → First detection and analysis of an electronic spectrum of vanadium hydride: The D5Π–X5Δ (0,0) band  Thomas D. Varberg J. Chem. Phys. 157, 074311 (2022) Read the article → Reassessing the potential of TlCl for laser cooling experiments via four-component correlated electronic structure calculations  Xiang Yuan, and André Severo Pereira Gomes J. Chem. Phys. 157, 074313 (2022) Read the article → Connecting entropy scaling and density scaling  Ian H. Bell, Robin Fingerhut, Jadran Vrabec, and Lorenzo Costigliola J. Chem. Phys. 157, 074501 (2022) Read the article → Heusler alloy catalysts for electrochemical CO2 reduction  Ruikuan Xie, Zhufeng Hou, and Guo-Liang Chai J. Chem. Phys. 157, 074704 (2022) Read the article → Temperature-dependent dynamics at protein–solvent interfaces    Melanie Reuhl, and Michael Vogel J. Chem. Phys. 157, 074705 (2022) Read the article → Charge transfer excitons in π-stacked thiophene oligomers and P3[Alkyl]T crystals: CIS calculations and electroabsorption spectroscopy    Smruti Ranjan Sahoo, and Charles H. Patterson J. Chem. Phys. 157, 074901 (2022) Read the article → Post-field ionization of Si clusters in atom probe tomography: A joint theoretical and experimental study  Ramya Cuduvally, Richard J. H. Morris, Giel Oosterbos, Piero Ferrari, Claudia Fleischmann, Richard G. Forbes, and Wilfried Vandervorst Journal of Applied Physics 132, 074901 (2022) Read the article → Controllable transport and size segregation of tiny particles harnessing noise in 2D Brownian motor system  Chaofeng Hou, and Yufeng Huang Journal of Applied Physics 132, 074902 (2022) Read the article → Determining depletion interactions by contracting forces  Néstor M. de los Santos-López, Gabriel Pérez-Ángel, Ramón Castañeda-Priego, and José M. Méndez-Alcaraz J. Chem. Phys. 157, 074903 (2022) Read the article → Monolayer Ge2S: An auxetic semiconductor with high carrier mobility for metal (Na, K, Mg)-ion battery anodes  Tao Jiang, Yu-Jie Zhu, Xiao-Juan Ye, and Chun-Sheng Liu Journal of Applied Physics 132, 075001 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media! Copyright © 2022 AIP Publishing. 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