Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert October 2023 Quantum Chemistry MY SETTINGS > In silico study of the interaction of taurocholic acid from eel (Anguilla bicolor bicolor) with angiotensin-converting enzyme 2  Putu Chandra Swandewi,Hernawati,Trina Ekawati Tallei,Diah Kusumawaty AIP Conf. Proc. 2734, 020005 (2023) Read the article → Critical and controversial issues pertaining to the growth and properties of Cu2O in the context of energy conversion    Eleni Prountzou,Andreas Ioannou,Dimitrios Sapalidis,Eleni Pavlidou,Maria Katsikini,Andreas Othonos,Matthew Zervos APL Energy 1, 036102 (2023) Read the article → Quantum mechanical research and molecular modeling of lignin monolignol as low carbon steel inhibitors in sulfuric acid media  Yahmin Yahmin,Siti Khoirunnisa,Indra Setiawan,Nadia Erlina Mayangsari,Nurul Ahsani Alfiah AIP Conf. Proc. 2734, 040001 (2023) Read the article → Tri-ethyl-ammonium-and benzyl-tri-ethyl-ammonium-tetraphenyl-borate ionic liquids as anti-fungal towards Aspergillus Niger: Activity study and their molecular mechanism  Ahmad Mudzakir,Heli Siti Halimatul Munawaroh,Tsabbit Aidil Aziz,Karina Mulya Rizky AIP Conf. Proc. 2734, 040005 (2023) Read the article → Recent progress in the JARVIS infrastructure for next-generation data-driven materials design  Daniel Wines,Ramya Gurunathan,Kevin F. Garrity,Brian DeCost,Adam J. Biacchi,Francesca Tavazza,Kamal Choudhary Appl. Phys. Rev. 10, 041302 (2023) Read the article → Host–guest interactions in framework materials: Insight from modeling    Michelle Ernst,Jack D. Evans,Ganna Gryn'ova Chem. Phys. Rev. 4, 041303 (2023) Read the article → Discovery of structure–property relations for molecules via hypothesis-driven active learning over the chemical space    Ayana Ghosh,Sergei V. Kalinin,Maxim A. Ziatdinov APL Mach. Learn. 1, 046102 (2023) Read the article → High-performance normally off AlGaN/GaN high electron mobility transistor with p-type h-BN cap layer  Nan Wang,Haiping Wang,Zhuokun He,Xiaohui Gao,Dunjun Chen,Yukun Wang,Haoran Ding,Yufei Yang,Qianyu Hou,Wenhong Sun J. Vac. Sci. Technol. B 41, 062203 (2023) Read the article → Standing wave patterns in graphene systems studied using scanning tunneling spectroscopy  Won-Jun Jang,Min Hui Chang,Min Jeong Kang,Young Jae Song,Se-Jong Kahng J. Vac. Sci. Technol. A 41, 062203 (2023) Read the article → Mechanistic analysis on low temperature thermal atomic layer deposition of nitrides utilizing H2S  Jinwoo Lee,Soo Hyun Lee,Bonggeun Shong J. Vac. Sci. Technol. A 41, 062405 (2023) Read the article → Molecular dynamics simulation of ultrasound cavitation occurring in copper–water nanofluid  Dongwei Zhang,Cheng'ao Duan,Jian Guan,Songxuan Chen,Xiaoliang Ha,Tianlu Liu,Deping Liu,Songzhen Tang Physics of Fluids 35, 102021 (2023) Read the article → The superharmonic instability and wave breaking in Whitham equations  John D. Carter,Marc Francius,Christian Kharif,Henrik Kalisch,Malek Abid Physics of Fluids 35, 103609 (2023) Read the article → Modulating intrinsic anomalous Hall effect in Fe3GeTe2 monolayer via strain engineering    Min Guo,Ju Zhou,Hai-Shuang Lu,Sheng Ju,Tian-Yi Cai AIP Advances 13, 105026 (2023) Read the article → Determination of the ground and excited state dipole moments of ferulic and sinapic acids by solvatochromic effects and density function theory method    Umer Sherefedin,Abebe Belay,Alemu Kebede,Semahegn Asemare,Kinfe Woldegiorges,Alemayehu Getahun Kumela,Kusse Gudishe AIP Advances 13, 105227 (2023) Read the article → A global spectral-Galerkin investigation of a Rayleigh–Taylor instability in plasma using an MHD–Boussinesq model    A. Piterskaya,W. J. Miloch,M. Mortensen AIP Advances 13, 105319 (2023) Read the article → The chemical physics of electrode-electrolyte interfaces  Jahan M. Dawlaty,Susan Perkin,Mathieu Salanne,Adam P. Willard J. Chem. Phys. 159, 150401 (2023) Read the article → Chemical physics of controlled wettability and super surfaces  Carolina Brito,Hans-Jürgen Butt,Alberto Giacomello J. Chem. Phys. 159, 150402 (2023) Read the article → Crystallization of FAPbI3: Polytypes and stacking faults    Paramvir Ahlawat J. Chem. Phys. 159, 151102 (2023) Read the article → Viscosity and Stokes-Einstein relation in deeply supercooled water under pressure  Alexandre Mussa,Romain Berthelard,Frédéric Caupin,Bruno Issenmann J. Chem. Phys. 159, 151103 (2023) Read the article → The electron-centric approach to the exchange-correlation energy  Pierre-Olivier Roy,Tobias Henkes,Matthias Ernzerhof J. Chem. Phys. 159, 151104 (2023) Read the article → First-principles study on the enhancement of structure stability and magnetocrystalline anisotropy energy of L10-ordered Mn1−xFexAlC compound for permanent magnet application  Khoveto Vero,Riyajul Islam,J. P. Borah J. Appl. Phys. 134, 153902 (2023) Read the article → Nonequilibrium interfacial properties of chemically driven fluids  Yongick Cho,William M. Jacobs J. Chem. Phys. 159, 154101 (2023) Read the article → Dynamic density functional theory for sedimentation processes on complex domains: Modelling, spectral elements, and control problems  Jonna C. Roden,Benjamin D. Goddard,John W. Pearson J. Chem. Phys. 159, 154102 (2023) Read the article → Spin state and magnetic coupling in polynuclear Ni(II) complexes from density functional theory: is there an optimal amount of Fock exchange?    Nurit Manukovsky,Grzegorz Kamieniarz,Leeor Kronik J. Chem. Phys. 159, 154103 (2023) Read the article → Systematic determination of coupling constants in spin clusters from broken-symmetry mean-field solutions  Shadan Ghassemi Tabrizi J. Chem. Phys. 159, 154106 (2023) Read the article → Quadratic scaling bosonic path integral molecular dynamics    Yotam M. Y. Feldman,Barak Hirshberg J. Chem. Phys. 159, 154107 (2023) Read the article → Perspective from a Hubbard U-density corrected scheme towards a spin crossover-mediated change in gas affinity  A. L. Mariano,A. Fernández-Blanco,R. Poloni J. Chem. Phys. 159, 154108 (2023) Read the article → Smooth particle mesh Ewald-integrated stochastic Lanczos many-body dispersion algorithm  Pier Paolo Poier,Louis Lagardère,Jean-Philip Piquemal J. Chem. Phys. 159, 154109 (2023) Read the article → What can lattice DFT teach us about real-space DFT?  Nahual Sobrino,David Jacob,Stefan Kurth J. Chem. Phys. 159, 154110 (2023) Read the article → Quasi-classical trajectory analysis of three-body collision induced recombination in neutral nitrogen and oxygen  Eric C. Geistfeld,Erik Torres,Thomas Schwartzentruber J. Chem. Phys. 159, 154111 (2023) Read the article → Use of FLOSIC for understanding anion-solvent interactions    Mark R. Pederson,Kushantha P. K. Withanage,Zahra Hooshmand,Alex I. Johnson,Tunna Baruah,Yoh Yamamoto,Rajendra R. Zope,Der-You Kao,Priyanka B. Shukla,J. Karl Johnson,Juan E. Peralta,Koblar A. Jackson J. Chem. Phys. 159, 154112 (2023) Read the article → Amide isomerization pathways: Electronic and structural background of protonation- and deprotonation-mediated cis-trans interconversions  Ádám A. Kelemen,András Perczel,Dániel Horváth,Imre Jákli J. Chem. Phys. 159, 154301 (2023) Read the article → Response of interlayer-bonded bilayer graphene to shear deformation  Afnan Mostafa,Asanka Weerasinghe,Ashwin Ramasubramaniam,Dimitrios Maroudas J. Appl. Phys. 134, 154301 (2023) Read the article → High-density and high-uniformity InAs quantum nanowires on Si(111) substrates  Ryusuke Nakagawa,Rikuta Watanabe,Naoya Miyashita,Koichi Yamaguchi J. Appl. Phys. 134, 154302 (2023) Read the article → The low-lying electronic states and ultrafast relaxation dynamics of the monomers and J-aggregates of meso-tetrakis (4-sulfonatophenyl)-porphyrins  Hui Fang,Michael J. Wilhelm,Danielle L. Kuhn,Zachary Zander,Hai-Lung Dai,George A. Petersson J. Chem. Phys. 159, 154302 (2023) Read the article → Finite size effects on helical hinge states in three-dimensional second-order topological insulators  Penglei Wang,Yong-Lian Zou,Juntao Song J. Appl. Phys. 134, 154303 (2023) Read the article → Investigation of fullerene cluster growth mechanisms by carbon atom addition using classical molecular dynamics  A. Allouch,J. Mougenot,A. Michau,S. Prasanna,P. Brault,F. Maurel,K. Hassouni J. Chem. Phys. 159, 154303 (2023) Read the article → Analytical model for the injection recombination current in quantum well micro-light emitting diodes  A. Tsormpatzoglou,T. A. Oproglidis,I. Pappas,C. A. Dimitriadis J. Appl. Phys. 134, 154501 (2023) Read the article → Glassy dynamics of water in TIP4P/Ice aqueous solutions of trehalose in comparison with the bulk phase  Laura Lupi,Paola Gallo J. Chem. Phys. 159, 154504 (2023) Read the article → Calculated solvent reorganization entropies, free energies, and fluctuations of the energy gaps for intramolecular electron transfer and excitation of the solvatochromic dye B30  William W. Parson,Clemens Burda J. Chem. Phys. 159, 154505 (2023) Read the article → Gold nanoparticles aggregation on graphene using Reactive force field: A molecular dynamic study  Hingies Monisha J,Vasumathi Velachi,Prabal K. Maiti J. Chem. Phys. 159, 154702 (2023) Read the article → Molecular simulation of the confined crystallization of ice in cement nanopore  Xinping Zhu,Matthieu Vandamme,Zhengwu Jiang,Laurent Brochard J. Chem. Phys. 159, 154704 (2023) Read the article → Combining molecular dynamics simulations and x-ray scattering techniques for the accurate treatment of protonation degree and packing of ionizable lipids in monolayers    Miriam Grava,Mohd Ibrahim,Akhil Sudarsan,Julio Pusterla,Julian Philipp,Joachim O. Rädler,Nadine Schwierz,Emanuel Schneck J. Chem. Phys. 159, 154706 (2023) Read the article → Charge carrier dynamics in conducting polymer PEDOT using ab initio molecular dynamics simulations    Najmeh Zahabi,Glib Baryshnikov,Mathieu Linares,Igor Zozoulenko J. Chem. Phys. 159, 154801 (2023) Read the article → ColabFit exchange: Open-access datasets for data-driven interatomic potentials  Joshua A. Vita,Eric G. Fuemmeler,Amit Gupta,Gregory P. Wolfe,Alexander Quanming Tao,Ryan S. Elliott,Stefano Martiniani,Ellad B. Tadmor J. Chem. Phys. 159, 154802 (2023) Read the article → Insights into the structure and Ion transport of pectin-[BMIM][PF6] electrolytes  Sipra Mohapatra,Sougata Halder,Sachin R. Chaudhari,Roland R. Netz,Santosh Mogurampelly J. Chem. Phys. 159, 154902 (2023) Read the article → Theoretical calculation on adsorption of molecular hydrogen in monolayer ZnO  Sulagna Ghosh,Palash Nath,Sudipta Moshat,Dirtha Sanyal J. Appl. Phys. 134, 155001 (2023) Read the article → Molecular noise-induced activator-inhibitor duality in enzyme inhibition kinetics  Manmath Panigrahy,Arti Dua J. Chem. Phys. 159, 155101 (2023) Read the article → First-principles investigation of the effects of excess carriers on the polytype stability and stacking fault energies of SiC  Hiroki Sakakima,Satoshi Izumi J. Appl. Phys. 134, 155103 (2023) Read the article → Ab initio investigations of two-dimensional carrier gas at interfaces in GaN/AlN and GaN/AlN/Al2O3 heterostructures  S. Zoino,Ł. Borowik,B. Mohamad,E. Nowak,P. Kempisty J. Appl. Phys. 134, 155304 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 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 Scitation. 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