Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert January 2024 Quantum Chemistry MY SETTINGS > Nonlinear nanoresonators for Bell state generation    Maximilian A. Weissflog,Romain Dezert,Vincent Vinel,Carlo Gigli,Giuseppe Leo,Thomas Pertsch,Frank Setzpfandt,Adrien Borne,Sina Saravi Appl. Phys. Rev. 11, 011403 (2024) Read the article → Pressure induced modification of electronic and magnetic properties of MnCrNbAl and MnCrTaAl    Brandon Schmidt,Paul M. Shand,Parashu Kharel,Pavel V. Lukashev AIP Advances 14, 015014 (2024) Read the article → Substitutional alloying using crystal graph neural networks    Dario Massa,Daniel Cieśliński,Amirhossein Naghdi,Stefanos Papanikolaou AIP Advances 14, 015023 (2024) Read the article → Segregation of Al and its effect on coercivity in Nd-Fe-B    X. B. Liu,I. C. Nlebedim AIP Advances 14, 015030 (2024) Read the article → Study of α″-phase Fe16X2−nYn (X,Y = N, C) alloys by molecular dynamics modeling    Jianxin Zhu,Jian-Ping Wang AIP Advances 14, 015031 (2024) Read the article → Complex dispersion analysis of true and pseudo surface waves propagating in two-dimensional viscoelastic seismic metamaterials    Tian-Xue Ma,Leilei Cao AIP Advances 14, 015219 (2024) Read the article → Self-consistent phonon calculations and quartic anharmonic lattice thermal conductivity in 2D InS monolayer    Eesha Andharia,Hind Alqurashi,Abhiyan Pandit,Bothina Hamad AIP Advances 14, 015223 (2024) Read the article → Exploration of a mutant enzyme protein with active site fluctuations at 330 K via machine learning and molecular dynamics simulations    Katsuhiko Nishiyama AIP Advances 14, 015312 (2024) Read the article → Oscillation of interlayer coupling in epitaxial FePd|Ir|FePd(001) perpendicular synthetic antiferromagnet    Jenae E. Shoup,Daniel B Gopman AIP Advances 14, 015323 (2024) Read the article → Effect of localization–delocalization transition on thermoelectric properties of Bi2Te2Se topological insulator    L. Craco,S. Leoni APL Energy 2, 016102 (2024) Read the article → A comparative study on transport and interfacial physics of H2/CO2/CH4 interacting with H2O and/or silica by molecular dynamics simulation    Cheng Chen (陈铖),陈铖,Jun Xia (夏钧),夏钧 Physics of Fluids 36, 016606 (2024) Read the article → Investigating opto-electronic response of lead-free hali deperovskite compound-Ksicl3: A sustainable approach  Karina Khan,Mamta Soni,Jagrati Sahariya,Amit Soni AIP Conf. Proc. 2978, 020014 (2024) Read the article → The effect of iron and carbon-related bulk traps on static I-V characteristics of p-GaN HEMTS  Priyanka Nautiyal,Peyush Pande,Virender Kundu,Vikas Joshi AIP Conf. Proc. 2978, 020016 (2024) Read the article → Monolayer calibration of endofullerenes with x-ray absorption from implanted keV ion doses    Wei Chuang Lee,Lebin Yu,Johan Oscarsson,Michal W. Ochapski,Ryunosuke Sagehashi,Yang Zhang,Alexey A. Popov,Zewdu M. Gebeyehu,Leonardo Martini,Stiven Forti,Camilla Coletti,Bernard Delley,Matthias Muntwiler,Daniel Primetzhofer,Thomas Greber J. Vac. Sci. Technol. A 42, 023406 (2024) Read the article → Armchair zinc chalcogenide nanoribbons for high-performance photodetectors: A computational study  Shuang Meng,Jia Zhou Appl. Phys. Lett. 124, 031107 (2024) Read the article → Digital twins and deep learning segmentation of defects in monolayer MX2 phases  Addis S. Fuhr,Panchapakesan Ganesh,Rama K. Vasudevan,Kevin M. Roccapriore,Bobby G. Sumpter Appl. Phys. Lett. 124, 031901 (2024) Read the article → Terahertz permittivity parameters of monoclinic single crystal lutetium oxyorthosilicate    Sean Knight,Steffen Richter,Alexis Papamichail,Megan Stokey,Rafał Korlacki,Vallery Stanishev,Philipp Kühne,Mathias Schubert,Vanya Darakchieva Appl. Phys. Lett. 124, 032101 (2024) Read the article → Realizing polarization-dependent unidirectional magnon channel in antiferromagnetic domain wall  Zhi-xiong Li,Xiang Liu,Zhi-ming Yan,Xi-guang Wang,Guang-hua Guo Appl. Phys. Lett. 124, 032401 (2024) Read the article → Hysteresis-free perovskite solar cells with over 24% efficiency enabled by ZnCl2 doped SnO2 electron transfer layer  Qiang Zeng,Qingman Ma,Yining Pan,Xiang Liao,Linhong Li,Wentong Yang,Fangyang Liu Appl. Phys. Lett. 124, 033901 (2024) Read the article → Energy stable scheme for random batch molecular dynamics  Jiuyang Liang,Zhenli Xu,Yue Zhao J. Chem. Phys. 160, 034101 (2024) Read the article → Open-boundary cluster model with a parameter-free complex absorbing potential  Kosuke Imamura,Tomokazu Yasuike,Hirofumi Sato J. Chem. Phys. 160, 034103 (2024) Read the article → Eigenstate calculation in the state-averaged (multi-layer) multi-configurational time-dependent Hartree approach  Hannes Hoppe,Uwe Manthe J. Chem. Phys. 160, 034104 (2024) Read the article → Self-interaction corrected SCAN functional for molecules and solids in the numeric atom-center orbital framework  Sheng Bi,Christian Carbogno,Igor Ying Zhang,Matthias Scheffler J. Chem. Phys. 160, 034106 (2024) Read the article → A simple efficient algorithm for molecular simulations of constant potential electrodes    Ranisha S. Sitlapersad,Anthony R. Thornton,Wouter K. den Otter J. Chem. Phys. 160, 034107 (2024) Read the article → Computing equilibrium free energies through a nonequilibrium quench  Kangxin Liu,Grant M. Rotskoff,Eric Vanden-Eijnden,Glen M. Hocky J. Chem. Phys. 160, 034109 (2024) Read the article → Bond dissociation energy of FeCr+ determined through threshold photodissociation in a cryogenic ion trap    Samuel J. P. Marlton,Chang Liu,Evan J. Bieske J. Chem. Phys. 160, 034301 (2024) Read the article → Unraveling the mystery of solvation-dependent fluorescence of fluorescein dianion using computational study  Abheek Roy,Suvadip Samanta,Soumyadip Ray,Sunil Kumar S,Padmabati Mondal J. Chem. Phys. 160, 034302 (2024) Read the article → Atomistic mechanism of structural and volume relaxation below glass transition temperature in a soda-lime silicate glass revealed by Raman spectroscopy and its DFT calculations  Taisuke Suzuki,Yuya Hamada,Masahiro Shimizu,Shingo Urata,Yasuhiko Shimotsuma,Kiyotaka Miura J. Chem. Phys. 160, 034501 (2024) Read the article → Scaling regimes and fluctuations of observables in computer glasses approaching the unjamming transition  Julia A. Giannini,Edan Lerner,Francesco Zamponi,M. Lisa Manning J. Chem. Phys. 160, 034502 (2024) Read the article → Invariant dynamics in a united-atom model of an ionic liquid  Peter A. Knudsen,David M. Heyes,Kristine Niss,Daniele Dini,Nicholas P. Bailey J. Chem. Phys. 160, 034503 (2024) Read the article → Ion–ion association is lost by linearizing the Poisson–Boltzmann equation when deriving the Debye–Hückel equation  Gabriel M. Silva,Xiaodong Liang,Georgios M. Kontogeorgis J. Chem. Phys. 160, 034506 (2024) Read the article → The energies and charge and spin distributions in the low-lying levels of singlet and triplet N2V defects in diamond from direct variational calculations of the excited states  William C. Mackrodt,Alexander Platonenko,Fabien Pascale,Roberto Dovesi J. Chem. Phys. 160, 034705 (2024) Read the article → Interfacial electron transfer of perylenes: Influence of the anchor binding mode  Han Yan,Ryan Harmer,Binish Zafar,Elena Galoppini,Lars Gundlach J. Chem. Phys. 160, 034706 (2024) Read the article → Two potential paths for OH radical formation on surfaces of pure water microdroplets  Piotr Skurski,Jack Simons J. Chem. Phys. 160, 034708 (2024) Read the article → Decoupling activation volume via dynamic electron transfer in stress-driven chemical reactions  Yilong Jiang,Junhui Sun,Yangyang Lu,Lei Chen,Liang Jiang,Shiyu Du,Linmao Qian J. Appl. Phys. 135, 035101 (2024) Read the article → Atomistic simulation of structural transition and grain refinement in Fe nanowires driven by high strain rate compression  Xiu-Xia Guo,Dong-Dong Jiang,Jian-Li Shao J. Appl. Phys. 135, 035102 (2024) Read the article → Huge Dzyaloshinskii–Moriya interactions in Pt/Co/Re thin films  Amar Fakhredine,Andrzej Wawro,Carmine Autieri J. Appl. Phys. 135, 035303 (2024) Read the article → Structural instability in LaNbO4 under compression  Alka B. Garg,Rekha Rao,Placida Rodriguez-Hernandez,Alfonso Muñoz,Daniel Errandonea J. Appl. Phys. 135, 035901 (2024) Read the article → Laser-triggered terahertz radiation from interlayer exchange-coupled spintronic emitters  Roman Adam,Derang Cao,Daniel E. Bürgler,Sarah Heidtfeld,Fangzhou Wang,Christian Greb,Genyu Chen,Jing Cheng,Debamitra Chakraborty,Markus Büscher,Martin Mikulics,Hilde Hardtdegen,Roman Sobolewski,Claus M. Schneider AIP Conf. Proc. 3054, 070001 (2024) Read the article → First principles study of helimagnetism in 1T-NiI2 monolayer  Juraj Mnich,Martin Gmitra AIP Conf. Proc. 3054, 070005 (2024) Read the article → Charge-to-spin conversion in graphene proximitized by 1T-TaS2  Maedeh Rassekh,Marko Milivojevic,Martin Gmitra AIP Conf. Proc. 3054, 070006 (2024) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 AIP Publishing. 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