Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert December 2022 Quantum Chemistry MY SETTINGS > The Multi-Channel Maximum-Likelihood (MCML) method for infrasound detection and wave parameter estimation: Evaluation, implementation, and first applications  Alexis Le Pichon, Benjamin Poste, Julien Vergoz, Constantino Listowski, and Marine De Carlo The Journal of the Acoustical Society of America 152, A163 (2022) Read the article → Time-reversal in phononic crystal-based water filled pipe  Utban Ahmed, Saber Nasroui, Moez Louati, and Mohamed S. Ghidaoui The Journal of the Acoustical Society of America 152, A170 (2022) Read the article → Assessment of road surface state with acoustic vector sensor  Jozef Kotus, Grzegorz Szwoch, Andrzej Czyzewski, and Bozena Kostek The Journal of the Acoustical Society of America 152, A193 (2022) Read the article → Infrasound propagation with realistic terrain and atmospheres using a finite-difference time-domain method  Jordan W. Bishop, Philip S. Blom, and David Fee The Journal of the Acoustical Society of America 152, A251 (2022) Read the article → Ringing tone and drumming sages in the Crevice Cave of Pirunkirkko, Koli, Finland  Riitta Rainio, and Elina Hytönen-Ng The Journal of the Acoustical Society of America 152, A272 (2022) Read the article → Study the optical properties of Congo red dye  Alaa H. Jassim, Rajaa K. Mohammad, Luma M. Ahmed, and Lazem H. Aboud AIP Conference Proceedings 2547, 030002 (2022) Read the article → Effect of adding graphene on structural, surface morphology and optical properties of ZnO:SnO2 composite  Mohammed A. Kadhim, Mohammed O. Salman, and Amer Abbas Ramadhan AIP Conference Proceedings 2547, 030007 (2022) Read the article → Electronic and thermodynamic properties for bisphenol A polycarbonate: Theoretical study using DFT  Worood S. Rasool, and M. A. AL-Kaabi AIP Conference Proceedings 2547, 030022 (2022) Read the article → Theoretical study of diallyl phthalate using density functional theory  Shakir A. Ghulam, M. A. AL-Kaabi, and Worood S. Rasool AIP Conference Proceedings 2547, 030023 (2022) Read the article → Molecular docking analysis of tetradodecanoic from Coix essential oil as potential ACE2 inhibitors for SARS-CoV-2 anti-viral  Diky Setya Diningrat, Ihsan Mulyadi Kurniawan, Ayu Nirmala Sari, Novita Sari Harahap, Zulaini, and Kusdianti AIP Conference Proceedings 2659, 060021 (2022) Read the article → Modification of nitrile hydratase from Rhodococcus erythropolis CCM2595 by semirational design to enhance its substrate affinity  Li Wang, Baocheng Cui, Keyuan Qiu, Jiao Huang, and Changhai Liang Biointerphases 17, 061007 (2022) Read the article → A study of structure and thermodynamic in the spin transition event in the [Fe2(Htrz)6(trz)3]Cl, [Fe4(Htrz)10(trz)5]Cl3, and [Fe6(Htrz)14(trz)7]Cl5 complexes using Hartree-Fock method)  Asep Wahyu Nugraha, Ani Sutiani, Djulia Onggo, and Muhamad A. Martoprawiro AIP Conference Proceedings 2659, 080011 (2022) Read the article → Computational analysis of an organic nonlinear optical material: 8-Hydroxyquinolinium trichloroacetate (8HQTC)  E. Shobhana, R. Kesavasamy, B. Babu, R. Kannan, and B. Mohanbabu AIP Conference Proceedings 2446, 100007 (2022) Read the article → A quantum chemical analysis of an organic compound: 3,5-bis (4-hydroxy phenyl)-2,4,6-trimethyl cyclohexanone  S. Krishna Priya, R. Karunathan, E. Shobhana, B. Babu, R. Kesavasamy, S. Akila, and M. Karpagavalli AIP Conference Proceedings 2446, 100008 (2022) Read the article → Hirshfeld surface analysis of 2-amino-6-methyl pyridinium barbiturate tetrahydrate organic single crystal  S. Nithya, K. R. Aranganayagam, and B. Chandar Shekar AIP Conference Proceedings 2446, 100010 (2022) Read the article → Theoretical investigations on HOMO-LUMO and first order hyperpolarizability calculations of 2-amino-6-methyl pyridinium barbiturate tetrahydrate organic single crystal  S. Nithya, K. R. Aranganayagam, and B. Chandar Shekar AIP Conference Proceedings 2446, 100011 (2022) Read the article → Analysis of IR and Raman spectra of Isatin  P. Vidhya, V. Sathyanarayanamoorthi, M. Petchiammal, and R. Rathinam AIP Conference Proceedings 2446, 100012 (2022) Read the article → Molecular structural characterization and computational studies of 8-hydroxyquinolinium 4-chloro-3-nitrobenzoate 4-chloro-3-nitrobenzoic acid – An organic crystal  G. Dinesh Kumar, G. Kavitha, S. Jyothi, and G. Amirthaganesan AIP Conference Proceedings 2446, 100018 (2022) Read the article → Density functional theory (DFT) studies for quadrupole and octapole moments, field analysis by theoretical interactions by softwares and anti-diabetic (AD), anti-oxidant (AO) bio-pharma properties of the DLA crystals  J. Sheela, R. Krishnaveni, C. Shibana, B. Maria Sumathi, K. Senthil Kannan, F. Dayana Lobo, G. Flora, and U. S. Shoba AIP Conference Proceedings 2446, 100022 (2022) Read the article → Simulation and experimental study on adsorption of SF6 decomposition components and optical gas cell materials    Xiaofeng Tian, Zufeng Xu, Qi Peng, and ShunLi Lv AIP Advances 12, 115327 (2022) Read the article → Transport of ions in hydrophobic nanotubes  Olga I. Vinogradova, Elena F. Silkina, and Evgeny S. Asmolov Physics of Fluids 34, 122003 (2022) Read the article → Determination of stacking fault energy for a Nitinol based shape memory alloys by molecular dynamics simulation  M. N. V. S. Swetha Bala, N. Uday Ranjan Goud, Dheeraj Kumar Gara, and R. Kannan AIP Conference Proceedings 2446, 180055 (2022) Read the article → Tunable intrinsic spin Hall conductivity in BiTeI by applying hydrostatic pressure    Peng Zhang, Zimo Zhou, Shunbo Hu, Heng Gao, and Yin Wang Journal of Applied Physics 132, 203903 (2022) Read the article → Continuous absorption and emission of light by the heteronuclear rare gas (ArXe)+ and (KrXe)+ ions  A. A. Narits, K. S. Kislov, and V. S. Lebedev J. Chem. Phys. 157, 204307 (2022) Read the article → Impact of the electric field on isotropic and anisotropic spin Hamiltonian parameters  Barthélémy Pradines, Benjamin Cahier, Nicolas Suaud, and Nathalie Guihéry J. Chem. Phys. 157, 204308 (2022) Read the article → Accurate determination of solid–liquid equilibria by molecular simulation: Behavior of Ne, Ar, Kr, and Xe from low to high pressures  Ulrich K. Deiters, and Richard J. Sadus J. Chem. Phys. 157, 204504 (2022) Read the article → Excitations follow (or lead?) density scaling in propylene carbonate  John P. Stoppelman, Jesse G. McDaniel, and Marcus T. Cicerone J. Chem. Phys. 157, 204506 (2022) Read the article → Complexes++: Efficient and versatile coarse-grained simulations of protein complexes and their dense solutions    Max Linke, Patrick K. Quoika, Berenger Bramas, Jürgen Köfinger, and Gerhard Hummer J. Chem. Phys. 157, 204802 (2022) Read the article → Interaction between magnon and skyrmion: Toward quantum magnonics      Zhengyi Li, Mangyuan Ma, Zhendong Chen, Kaile Xie, and Fusheng Ma Journal of Applied Physics 132, 210702 (2022) Read the article → Atoms and bonds in molecules as synergisms of interactions between electrons and nuclei  Klaus Ruedenberg J. Chem. Phys. 157, 210901 (2022) Read the article → Spin-wave spectra in antidot lattice with inhomogeneous perpendicular magnetic anisotropy  M. Moalic, M. Krawczyk, and M. Zelent Journal of Applied Physics 132, 213901 (2022) Read the article → Superior spin transport properties based on VS2 and VCl2 ferromagnetic monolayers  Dan Qin, Zhengting Jiang, Peng Yan, Qihong Wu, and Guangqian Ding Journal of Applied Physics 132, 213902 (2022) Read the article → Sign reversal of both spontaneous and conventional exchange bias in nanoparticles of Y2FeCrO6 double perovskite  K Pushpanjali Patra, and S. Ravi Journal of Applied Physics 132, 213903 (2022) Read the article → Effect of interfacial nitrogen defects on tunnel magnetoresistance in an Fe/MgO/Fe magnetic tunnel junction  Yutaro Ogawa, Masaaki Araidai, Tetsuo Endoh, and Kenji Shiraishi Journal of Applied Physics 132, 213904 (2022) Read the article → Spin-pumping investigations in as-deposited and 400 °C annealed Co60Fe20B20/Mo heterostructures  Nanhe Kumar Gupta, Amar Kumar, Soumyarup Hait, Lalit Pandey, Vineet Barwal, Vireshwar Mishra, Nikita Sharma, Nakul Kumar, Sajid Husain, and Sujeet Chaudhary Journal of Applied Physics 132, 213905 (2022) Read the article → Assessing the quality of QM/MM approaches to describe vacuo-to-water solvatochromic shifts  Luca Nicoli, Tommaso Giovannini, and Chiara Cappelli J. Chem. Phys. 157, 214101 (2022) Read the article → A unified framework of mixed quantum–classical dynamics with trajectory branching    Guijie Li, Cancan Shao, Jiabo Xu, and Linjun Wang J. Chem. Phys. 157, 214102 (2022) Read the article → A pragmatic protocol for determining charge transfer states of molecules at metal surfaces by constrained density functional theory    Gang Meng, and Bin Jiang J. Chem. Phys. 157, 214103 (2022) Read the article → Reduced density matrices/static correlation functions of Richardson–Gaudin states without rapidities  Alexandre Faribault, Claude Dimo, Jean-David Moisset, and Paul A. Johnson J. Chem. Phys. 157, 214104 (2022) Read the article → Using Raman spectroscopy and x-ray diffraction for phase determination in ferroelectric mixed Hf1−xZrxO2-based layers    Uwe Schroeder, Ridham Sachdeva, Patrick D. Lomenzo, Bohan Xu, Monica Materano, Thomas Mikolajick, and Alfred Kersch Journal of Applied Physics 132, 214104 (2022) Read the article → Derivation and implementation of the optical rotation tensor for chiral crystals  Ty Balduf, and Marco Caricato J. Chem. Phys. 157, 214105 (2022) Read the article → Conceptual density functional theory for temporary anions stabilized by scaled nuclear charges  Charlotte Titeca, Frank De Proft, and Thomas-C. Jagau J. Chem. Phys. 157, 214106 (2022) Read the article → Computing committors via Mahalanobis diffusion maps with enhanced sampling data  L. Evans, M. K. Cameron, and P. Tiwary J. Chem. Phys. 157, 214107 (2022) Read the article → Investigation of plasmon relaxation mechanisms using nonadiabatic molecular dynamics  Xiaoyan Wu, Baopi Liu, Thomas Frauenheim, Sergei Tretiak, ChiYung Yam, and Yu Zhang J. Chem. Phys. 157, 214201 (2022) Read the article → Tailoring intersystem crossing of perylenediimide through chalcogen-substitution at bay-position: A theoretical perspective  Raka Ahmed, and Arun K. Manna J. Chem. Phys. 157, 214301 (2022) Read the article → Tunable thermal transport properties of bilayer GeS with stacking patterns  Wentao Li, and Chenxiu Yang Journal of Applied Physics 132, 214302 (2022) Read the article → Temperature and pressure dependent rate constants of the reactions of with cyclopentene from variational TST and SS-QRRK methods  João G. S. Monteiro, Douglas C. G. Neves, Arthur C. P. G. Ventura, Eric B. Lindgren, Gustavo N. Oliveira, Felipe P. Fleming, Anderson R. dos Santos, and André G. H. Barbosa J. Chem. Phys. 157, 214303 (2022) Read the article → Femtosecond intramolecular rearrangement of the CH3NCS radical cation  Jacob Stamm, Shuai Li, Bethany Jochim, Stephen H. Yuwono, Swati S. Priyadarsini, Piotr Piecuch, and Marcos Dantus J. Chem. Phys. 157, 214304 (2022) Read the article → Core spectroscopy of oxazole  Anna Kristina Schnack-Petersen, Bruno Nunes Cabral Tenorio, Sonia Coriani, Piero Decleva, Jan Troß, Krupa Ramasesha, Marcello Coreno, Roberta Totani, and Anja Röder J. Chem. Phys. 157, 214305 (2022) Read the article → Kinetic control of competing nuclei in a dimer lattice-gas model  Dipanjan Mandal, and David Quigley J. Chem. Phys. 157, 214501 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2022 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. 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. 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