Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert September 2024 Quantum Chemistry MY SETTINGS > Studying Temperature-Dependent Sound Speed in a Constantly Filling Beaker Using a Smartphone  Mamatha Ramanjineyulu Maddur,Arnab Bhattacharya,Praveen Pathak Phys. Teach. 62, 487–490 (2024) Read the article → Revisiting structural, vibrational, and photochemical data of matrix-isolated simple hydantoins — Common features and substituent effects  Rui Fausto,Gulce O. Ildiz,Bernardo A. Nogueira Low Temp. Phys. 50, 703–712 (2024) Read the article → Helium 1s photoemission and photon stimulated desorption of He+ ions by double excitations from adsorbed helium layers: Zero-point motion and matrix effects  S. J. Riepl,S. Kossler,J. Braun,J. Minár,J. V. Barth,P. Feulner Low Temp. Phys. 50, 713–721 (2024) Read the article → Photochemistry of cyanoacetylene in solid argon revisited  Thomas G. Custer,Claudine Crépin,Marcin Gronowski,Arun-Libertsen Lawzer,Robert Kołos Low Temp. Phys. 50, 737–741 (2024) Read the article → Conformers of valeric acid: Matrix isolation infrared spectroscopy study  J. Mačytė,V. Šablinskas,J. Čeponkus Low Temp. Phys. 50, 766–773 (2024) Read the article → Unveiling the conformational diversity of succinic acid: Insights from IR spectroscopy and quantum chemical calculations  Lucas Da Silva Sa,Ander Camiruaga,Katia Le Barbu-Debus,Jordan A. Claus,Manuel Goubet,Rodolphe Pollet,Wutharath Chin Low Temp. Phys. 50, 774–784 (2024) Read the article → Characterization of H–π and CH–O structures of the 1:1 methanol-benzene complex using matrix isolation infrared spectroscopy  Jay C. Amicangelo,Natalie C. Romano,Geoffrey R. Demay,Ian E. Campbell,Joshua D. Wilkins Low Temp. Phys. 50, 785–801 (2024) Read the article → Submerged breakwater role in closed basin's resonance  Gabriel Jonathan,Indriana Marcela,Ikha Magdalena AIP Conf. Proc. 2970, 030018 (2024) Read the article → Light element (B, N) co-doped graphitic films on copper as highly robust current collectors for anode-free Li metal battery applications  Rhushikesh Godbole,Shweta Hiwase,Mujaffar Hossain,Supriya Kadam,Minal Wable,Sunit Rane,Sukanta Mondal,Bidisa Das,Abhik Banerjee,Satishchandra Ogale Appl. Phys. Rev. 11, 031416 (2024) Read the article → OrbiSIMS depth profiling of semiconductor materials—Useful yield and depth resolution  Yundong Zhou,Alexis Franquet,Valentina Spampinato,Alex Merkulov,Michael R. Keenan,Paul A. W. van der Heide,Gustavo F. Trindade,Wilfried Vandervorst,Ian S. Gilmore J. Vac. Sci. Technol. A 42, 053208 (2024) Read the article → Strain engineering in 2D FETs: Physics, status, and prospects    Ankit Kumar,Lin Xu,Arnab Pal,Kunjesh Agashiwala,Kamyar Parto,Wei Cao,Kaustav Banerjee J. Appl. Phys. 136, 090901 (2024) Read the article → Interplay of coulomb and exciton–phonon coupling controls singlet fission dynamics in two pentacene polymorphs    Dylan H. Arias,Galit Cohen,Niels H. Damrauer,Sivan Refaely-Abramson,Justin C. Johnson J. Chem. Phys. 161, 091101 (2024) Read the article → The entropic origin of the enhancement of liquid diffusion close to a neutral confining surface    Lorenzo Agosta,Wim Briels,Kersti Hermansson,Mikhail Dzugutov J. Chem. Phys. 161, 091102 (2024) Read the article → Composition and strain of the pseudomorphic α-phase intermediate layer at the Ga2O3/Al2O3 interface    M. Schowalter,A. Karg,M. Alonso-Orts,J. A. Bich,S. Raghuvansy,M. S. Williams,F. F. Krause,T. Grieb,C. Mahr,T. Mehrtens,P. Vogt,A. Rosenauer,M. Eickhoff APL Mater. 12, 091104 (2024) Read the article → A review of fluids under nanoconfinement: Reactivity, geomechanics, phase transitions, and flow  Kevin L. McCormack,Jiaoyan Li,Tyler J. Yoklavich,Yidong Xia Physics of Fluids 36, 091301 (2024) Read the article → Analytical study of electroosmotically driven shear-thinning flow in a non-uniform wavy microchannel  Sumanta Kumar Parida,Abhijit Sutradhar,Dipanwita Deb,Apul N. Dev Physics of Fluids 36, 091901 (2024) Read the article → Capillary flow in nanoslits: Transition from deviation to conformance with the Lucas–Washburn equation  Yu-Hao Tsao (曹昱浩),曹昱浩,Ying-Chih Liao (廖英志),廖英志,Heng-Kwong Tsao (曹恆光),曹恆光 Physics of Fluids 36, 092102 (2024) Read the article → An automatic variable laser power attenuator for continuous-wave quantum cascade lasers in cryogenic ion vibrational predissociation spectroscopy    Vladimir Gorbachev,Larisa Miloglyadova,Peter Chen Rev. Sci. Instrum. 95, 093002 (2024) Read the article → Effect of nanoscale nuclei on the dynamics of laser-induced cavitation  Mingbo Li,Yuhan Li,Yawen Gao,Chao Sun,Benlong Wang Physics of Fluids 36, 093307 (2024) Read the article → Interaction mechanism of cold atmospheric plasmas and fusion peptides of spike protein in SARS-CoV-2 revealed by reactive molecular dynamics simulation    Yang Chen,Zhao-Nan Chai,Yuan-Tao Zhang Phys. Plasmas 31, 093502 (2024) Read the article → Dynamic behavior and stability control of skyrmionium in periodic PMA/damping gradient nanowires    Luowen Wang,Sunan Wang,Wenjin Li,Xiaoping Gao,Ziyang Yu,Qingbo Liu,Lun Xiong,Zhihong Lu,Yue Zhang,Rui Xiong J. Appl. Phys. 136, 093901 (2024) Read the article → Electronic structures and magnetic properties of Janus NbSSe monolayer controlled by carrier doping    Yan-Ling Wu,Zhao-Yi Zeng,Hua-Yun Geng,Xiang-Rong Chen J. Appl. Phys. 136, 093904 (2024) Read the article → Dielectric, structural, and vibrational properties of (Na0.975Bi0.025) (Nb0.95Ti0.05) O3 at elevated temperature    V. B. Jayakrishnan,S. K. Mishra,A. B. Shinde,S. Wajhal,P. S. R. Krishna,P. U. Sastry,S. B. Phapale,Aditya Prasad Roy,Dipanshu Bansal J. Appl. Phys. 136, 094101 (2024) Read the article → Numerical analysis of the complete active-space extended Koopmans's theorem  Reza Hemmati,Mohammad Mostafanejad,J. V. Ortiz J. Chem. Phys. 161, 094101 (2024) Read the article → Comparison of curvilinear coordinates within vibrational structure calculations based on automatically generated potential energy surfaces  Moritz Schneider,Guntram Rauhut J. Chem. Phys. 161, 094102 (2024) Read the article → A unique approach to address avoided crossings in the charge stabilization curve for LUMO identification  Deepak Kumar,Ashish Kumar Gupta J. Chem. Phys. 161, 094108 (2024) Read the article → Spin conductances and magnetization production in chiral molecular junctions    Richard Korytár,Jan M. van Ruitenbeek,Ferdinand Evers J. Chem. Phys. 161, 094111 (2024) Read the article → Restricted open-shell time-dependent density functional theory with perturbative spin–orbit coupling    Chima S. Chibueze,Lucas Visscher J. Chem. Phys. 161, 094112 (2024) Read the article → Toward the improvement of vibronic spectra and non-radiative rate constants using the vertical Hessian method  Tobias Böhmer,Martin Kleinschmidt,Christel M. Marian J. Chem. Phys. 161, 094114 (2024) Read the article → Beyond the mean-field approximation for pair correlations in classical density functional theory: Reference inhomogeneous non-associating monomeric fluids for use with SAFT-VR Mie DFT    Thomas Bernet,Srikanth Ravipati,Harry Cárdenas,Erich A. Müller,George Jackson J. Chem. Phys. 161, 094115 (2024) Read the article → Imaging nanoscale molecular binding in functionalized graphene via tip-enhanced Raman spectroscopy  Xiao You,Chiung-Wei Huang,Kizhanipuram Vinodgopal,Joanna M. Atkin J. Chem. Phys. 161, 094204 (2024) Read the article → New theoretical insights on the nonradiative relaxation mechanism of the core structure of mycosporines: The amino-cyclohexenone central template  Simin Roshan,Michael Hymas,Vasilios G. Stavros,Reza Omidyan J. Chem. Phys. 161, 094301 (2024) Read the article → Photoionization of aziridine: Nonadiabatic dynamics of the first six low-lying electronic states of the aziridine radical cation  Vadala Jhansi Rani,Arun Kumar Kanakati,S. Mahapatra J. Chem. Phys. 161, 094302 (2024) Read the article → Electric field modulated configuration and orientation of aqueous molecule chains  Jiang Wang,Zhiling Li J. Chem. Phys. 161, 094305 (2024) Read the article → Intracluster reaction dynamics of NO+(H2O)n  Hiroto Tachikawa J. Chem. Phys. 161, 094306 (2024) Read the article → Diffusion mechanisms for spinel ferrite NiFe2O4 by using kinetic activation–relaxation technique  Oscar A. Restrepo,Charlotte S. Becquart,Normand Mousseau J. Chem. Phys. 161, 094307 (2024) Read the article → Pressure and temperature diagram of C60 from atomistic simulations  Karim Hakim,Romain Dupuis,Christophe Bichara,Roland J.-M. Pellenq J. Chem. Phys. 161, 094501 (2024) Read the article → The structure of water–ammonia mixtures from classical and ab initio molecular dynamics  Gianmarco Munaò,Franz Saija,Giuseppe Cassone J. Chem. Phys. 161, 094503 (2024) Read the article → Molecular dynamics simulations of the effect of static electric field on progressive ice formation  Ruiqi Shang,Tongyu Wu,S. A. Meguid J. Chem. Phys. 161, 094504 (2024) Read the article → Interpolating the radial distribution function in a two-dimensional fluid across a wide temperature range  Nikita P. Kryuchkov,Artur D. Nasyrov,Ilya R. Denisenko,Stanislav O. Yurchenko J. Chem. Phys. 161, 094505 (2024) Read the article → Selective adsorption of divalent and trivalent cations in porous electrodes  Yusuke Kawai,Yuji Yamamoto,Kenji Kiyohara J. Chem. Phys. 161, 094701 (2024) Read the article → Electrostatic energy-driven contact electrification mechanism from the ReaxFF molecular dynamics perspective  Sart Ratanaporn,Weeraya Bunriw,Viyada Harnchana,Kiettipong Banlusan J. Chem. Phys. 161, 094702 (2024) Read the article → Water orientation on platinum surfaces controlled by step sites  Naoki Nagatsuka,Takumi Otsuki,Shota Kamibashira,Takanori Koitaya,Kazuya Watanabe J. Chem. Phys. 161, 094705 (2024) Read the article → Oligoyne bridges enable strong through-bond coupling and efficient triplet transfer from CdSe QD trap excitons for photon upconversion  Tsumugi Miyashita,Sheng He,Paulina Jaimes,Alexey L. Kaledin,Maria Fumanal,Tianquan Lian,Ming Lee Tang J. Chem. Phys. 161, 094707 (2024) Read the article → Nonequilibrium relaxation of soft responsive colloids    José López-Molina,Sebastien Groh,Joachim Dzubiella,Arturo Moncho-Jordá J. Chem. Phys. 161, 094902 (2024) Read the article → Structural transition in the single layer growth of diindenoperylene on silica    Philipp Elsässer,Tanja Schilling J. Chem. Phys. 161, 094903 (2024) Read the article → Microscopic derivation of the thin film equation using the Mori–Zwanzig formalism  Michael te Vrugt,Leon Topp,Raphael Wittkowski,Andreas Heuer J. Chem. Phys. 161, 094904 (2024) Read the article → Entropy-favorable adsorption of polymer-grafted nanoparticles at fluid–fluid interfaces  Bing Li,Pei-Lei Zhang,Zhao-Yan Sun J. Chem. Phys. 161, 094905 (2024) Read the article → The explicit bonding reaction ensemble Monte Carlo method    Pablo M. Blanco,Peter Košovan J. Chem. Phys. 161, 094906 (2024) Read the article → Comparative bioengineering and optoelectronic properties of metoprolol by DFT, molecular docking, and molecular dynamic approaches    S. R. Seyyedi Birjand,R. Sabbaghzadeh,Maliheh Azadparvar,H. A. Rahnamaye Aliabad AIP Advances 14, 095001 (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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