Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert June 2024 Quantum Chemistry MY SETTINGS > Discovery of the cochlear traveling wave  Christopher A. Shera,Andrew J. Oxenham J. Acoust. Soc. Am. 155, R11–R12 (2024) Read the article → An under-approximation of entropy for elemental multiconfigurational ground state electronic structures    Miles F. Beaux, II AVS Quantum Sci. 6, 020801 (2024) Read the article → Adsorption studies of phosgene gas towards metal atoms doped armchair graphene nanoribbon: A DFT approach  R. Akash,A. Sakthi Balaji,K. Janani Sivasankar,Mayank Gupta,R. M. Hariharan,D. John Thiruvadigal AIP Conf. Proc. 3170, 030006 (2024) Read the article → A study of electronic and magnetic properties of transition metal trihalides  Shrestha Dutta,Sachin Varma,Payel Bandyopadhyay,Rudra Banerjee AIP Conf. Proc. 3170, 040004 (2024) Read the article → Utilization of FTIR spectroscopy and chemometrics to obtain fingerprint analysis of betel fruit (Piper betle L.) collected from several regions in North Sulawesi  Vibrila Berliana Djanas,Elly J. Suoth,Billy J. Kepel,Trina E. Tallei,Irma Antasionasti,Fatimawali AIP Conf. Proc. 3132, 040005 (2024) Read the article → Molecular docking study of East Java propolis compounds as ACE-2 inhibitors for Covid-19  Sofia A. Hidayat,Agus Susilo,Khothibul U. A. Awwaly,Dewi Masyithoh,Miftakhul Cahyati AIP Conf. Proc. 3132, 040021 (2024) Read the article → Future of plasma etching for microelectronics: Challenges and opportunities    Gottlieb S. Oehrlein,Stephan M. Brandstadter,Robert L. Bruce,Jane P. Chang,Jessica C. DeMott,Vincent M. Donnelly,Rémi Dussart,Andreas Fischer,Richard A. Gottscho,Satoshi Hamaguchi,Masanobu Honda,Masaru Hori,Kenji Ishikawa,Steven G. Jaloviar,Keren J. Kanarik,Kazuhiro Karahashi,Akiteru Ko,Hiten Kothari,Nobuyuki Kuboi,Mark J. Kushner,Thorsten Lill,Pingshan Luan,Ali Mesbah,Eric Miller,Shoubhanik Nath,Yoshinobu Ohya,Mitsuhiro Omura,Chanhoon Park,John Poulose,Shahid Rauf,Makoto Sekine,Taylor G. Smith,Nathan Stafford,Theo Standaert,Peter L. G. Ventzek J. Vac. Sci. Technol. B 42, 041501 (2024) Read the article → Density functional theory and molecular dynamics study on the growth of graphene by chemical vapor deposition on copper substrate  Qihang Li,Jinping Luo,Zaoyang Li,Mark H. Rummeli,Lijun Liu J. Vac. Sci. Technol. A 42, 042202 (2024) Read the article → Study of curcumin degradation using UV-VIS spectrophotometry and density functional theory  Suprapto Suprapto,Vicario Baroroh AIP Conf. Proc. 3132, 050014 (2024) Read the article → DFT simulation of UV-visible spectra and NLO characteristics of 2, 5- and 2, 6-dihydroxytoluenes  Poladi Venkataramanarao,Kanugula Srishailam,Lyathakula Ravindranath AIP Conf. Proc. 2971, 050025 (2024) Read the article → Revealing molecular insights into surface charge and local viscosity in electroosmotic flows  Md Masuduzzaman,BoHung Kim Physics of Fluids 36, 062003 (2024) Read the article → Space-resolved electron density and temperature evaluation by x-ray pinhole camera method in an ECR plasma    G. Finocchiaro,E. Naselli,B. Mishra,S. Biri,M. Mazzaglia,A. Pidatella,R. Rácz,G. Torrisi,D. Mascali Phys. Plasmas 31, 062506 (2024) Read the article → Computation of transport properties of warm dense matter using A    Augustin Blanchet,Vanina Recoules,François Soubiran,Mikael Tacu Phys. Plasmas 31, 062703 (2024) Read the article → Divergence of the energy-losing rate of charged particles in plasmas    Bao Du,Dongguo Kang,Kai Li,Wenshuai Zhang,Shiyang Zou,Luan Deng,Hongbo Cai,Shaoping Zhu Phys. Plasmas 31, 062704 (2024) Read the article → Time-dependent density-functional theory study on nonlocal electron stopping for inertial confinement fusion    Katarina A. Nichols,S. X. Hu,Alexander J. White,Nathaniel R. Shaffer,Deyan I. Mihaylov,Brennan Arnold,Valeri N. Goncharov,Valentin V. Karasiev,Lee A. Collins Phys. Plasmas 31, 062705 (2024) Read the article → Comparing ab initio and quantum-kinetic approaches to electron transport in warm dense matter    N. R. Shaffer,S. X. Hu,V. V. Karasiev,K. A. Nichols,C. E. Starrett,A. J. White Phys. Plasmas 31, 062707 (2024) Read the article → Multiple stochastic and inverse stochastic resonances with transition phenomena in complex corporate financial systems  Guangyan Zhong,Jiang-Cheng Li Chaos 34, 063115 (2024) Read the article → Reconciling calculations and measurements of inverse bremsstrahlung absorption    D. Turnbull,J. Katz,M. Sherlock,A. L. Milder,M. S. Cho,L. Divol,N. R. Shaffer,D. J. Strozzi,P. Michel,D. H. Froula Phys. Plasmas 31, 063304 (2024) Read the article → Polymeromorphic Itô–Hermite functions associated with a singular potential vector on the punctured complex plane  Hajar Dkhissi,Allal Ghanmi J. Math. Phys. 65, 063501 (2024) Read the article → Three-dimensional calculation method on local slurry wall stability of diaphragm wall trench based on minimum potential energy principle    Lin Wang,Guojian Shao,Jingbo Su,Yang Sun,Dawei Guan,Sen Yao,Chunyu Li AIP Advances 14, 065008 (2024) Read the article → Efficient search for acetic acid synthesis pathway based on the bond disconnection process on Rh surface and Rh/metal oxide interface    Kenshin Chishima,Takumi Masuda,Hiroshi Sampei,Koki Saegusa,Sakuya Hattori,Yasushi Sekine AIP Advances 14, 065305 (2024) Read the article → Steady-state triad resonance between a surface gravity wave and two hydroacoustic waves based on the homotopy analysis method  X. Y. Yang (楊小岩),楊小岩,J. Yang (阳杰),阳杰 Physics of Fluids 36, 066103 (2024) Read the article → On-the-fly training of polynomial machine learning potentials in computing lattice thermal conductivity  Atsushi Togo,Atsuto Seko J. Chem. Phys. 160, 211001 (2024) Read the article → Assigning the CH stretch overtone spectrum of benzene and naphthalene with extension to anthracene and tetracene using 2- and 3-quanta anharmonic quantum chemical computations    Vincent J. Esposito,Ryan C. Fortenberry,Christiaan Boersma,Louis J. Allamandola J. Chem. Phys. 160, 211101 (2024) Read the article → Regularized relativistic corrections for polyelectronic and polyatomic systems with explicitly correlated Gaussians  Balázs Rácsai,Dávid Ferenc,Ádám Margócsy,Edit Mátyus J. Chem. Phys. 160, 211102 (2024) Read the article → Floquet nonadiabatic mixed quantum–classical dynamics in periodically driven solid systems  Jingqi Chen,Yu Wang,Wenjie Dou J. Chem. Phys. 160, 214101 (2024) Read the article → Modeling the electroluminescence of atomic wires from quantum dynamics simulations  Carlos M. Bustamante,Tchavdar Todorov,Esteban D. Gadea,Facundo Tarasi,Lorenzo Stella,Andrew Horsfield,Damián A. Scherlis J. Chem. Phys. 160, 214102 (2024) Read the article → The C1s core levels of polycyclic aromatic hydrocarbons and styrenic polymers: A first-principles study  Laura Galleni,Daniel Escudero,Geoffrey Pourtois,Michiel J. van Setten J. Chem. Phys. 160, 214105 (2024) Read the article → Time-dependent Kohn−Sham electron dynamics coupled with nonequilibrium plasmonic response via atomistic electromagnetic model  Xunkun Huang,Wenshu Zhang,WanZhen Liang J. Chem. Phys. 160, 214106 (2024) Read the article → Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties  Luis A. Montero-Cabrera,Ana L. Montero-Alejo,Alan Aspuru-Guzik,José M. García de la Vega,Mario Piris,Lourdes A. Díaz-Fernández,Yoana Pérez-Badell,Alberto Guerra-Barroso,Javier E. Alfonso-Ramos,Javier Rodríguez,María E. Fuentes,Carlos M. de Armas J. Chem. Phys. 160, 214108 (2024) Read the article → Learning QM/MM potential using equivariant multiscale model  Yao-Kun Lei,Kiyoshi Yagi,Yuji Sugita J. Chem. Phys. 160, 214109 (2024) Read the article → A new "gold standard": Perturbative triples corrections in unitary coupled cluster theory and prospects for quantum computing  Zachary W. Windom,Daniel Claudino,Rodney J. Bartlett J. Chem. Phys. 160, 214113 (2024) Read the article → Plugin-based interoperability and ecosystem management for the MolSSI Driver Interface Project  T. A. Barnes,S. Ellis,J. Chen,S. J. Plimpton,J. A. Nash J. Chem. Phys. 160, 214114 (2024) Read the article → A fast and smooth one-electron approach for investigating charge transfer states and D1–D0 crossings for systems with odd numbers of electrons  Tian Qiu,Xuezhi Bian,Zhen Tao,Joseph E. Subotnik J. Chem. Phys. 160, 214115 (2024) Read the article → Selection of antioxidants for capacitor grade polypropylene film: Insights into electrical performance of the oil-film system  Hua Li,Yucheng Wang,Ziqin Huang,Kangyu Zhu,Fuchang Lin,Jingqi Liu J. Chem. Phys. 160, 214116 (2024) Read the article → Propagated (fragment) Pipek–Mezey Wannier functions in real-time time-dependent density functional theory  Lukas Schreder,Sandra Luber J. Chem. Phys. 160, 214117 (2024) Read the article → VSCF/VCI theory based on the Podolsky Hamiltonian  Moritz Schneider,Guntram Rauhut J. Chem. Phys. 160, 214118 (2024) Read the article → Origins of the unphysical noncovalent interaction energy curves obtained with the 2011 and 2012 Minnesota density functionals  Feng Yu J. Chem. Phys. 160, 214120 (2024) Read the article → Using a pruned basis and a sparse collocation grid with more points than basis functions to do efficient and accurate MCTDH calculations with general potential energy surfaces  Robert Wodraszka,Tucker Carrington, Jr. J. Chem. Phys. 160, 214121 (2024) Read the article → Projective quantum eigensolver via adiabatically decoupled subsystem evolution: A resource efficient approach to molecular energetics in noisy quantum computers  Chayan Patra,Sonaldeep Halder,Rahul Maitra J. Chem. Phys. 160, 214122 (2024) Read the article → Superadiabatic dynamical density functional theory for colloidal suspensions under homogeneous steady-shear    S. M. Tschopp,J. M. Brader J. Chem. Phys. 160, 214124 (2024) Read the article → Noise reduction of stochastic density functional theory for metals  Jake P. Vu,Ming Chen J. Chem. Phys. 160, 214125 (2024) Read the article → Role of Griffiths phase on magnetocaloric properties and critical behavior of half-doped manganites [La0.5Sr0.5−xCaxMnO3(x = 0, 0.25, 0.5)]  Sibasish Mandal,Sipun Mohanty,Sujay Chakravarty,Samrat Mukherjee J. Chem. Phys. 160, 214201 (2024) Read the article → Magnetothermal properties of CoO2 monolayer from first-principles and Monte Carlo simulations    Xing-Long Xu,Cui-E. Hu,Hao-Jia Wu,Hua-Yun Geng,Xiang-Rong Chen J. Appl. Phys. 135, 214301 (2024) Read the article → Electronic and optical properties of COFs/graphene and COF/hBN heterostructures    S. Fatemeh K. Shariat Panahi,M. Alihosseini,M. Neek-Amal J. Appl. Phys. 135, 214302 (2024) Read the article → Relaxation of the 2a1 ionized water dimer: An interplay of intermolecular Coulombic decay (ICD) and proton transfer processes  Ravi Kumar,Aryya Ghosh,Nayana Vaval J. Chem. Phys. 160, 214302 (2024) Read the article → Electronic and spectral properties of Ge1−xSnx quantum dots    Krzysztof Gawarecki,Jakub Ziembicki,Paweł Scharoch,Robert Kudrawiec J. Appl. Phys. 135, 214303 (2024) Read the article → Investigating H-atom reactions in small PAHs with imperfect aromaticity: A combined experimental and computational study of indene (C9H8) and indane (C9H10)  A. Schneiker,S. Góbi,G. Ragupathy,B. Keresztes,G. Bazsó,G. Tarczay J. Chem. Phys. 160, 214303 (2024) Read the article → Latent-to-sensible heat conversion kinetics during nanoparticle coalescence  Abhilash Ojha,Tomoya Tamadate,Christopher J. Hogan,, Jr. J. Chem. Phys. 160, 214305 (2024) Read the article → Infrared spectroscopy of isomers of C3H4+ in superfluid helium droplets  Amandeep Singh,Alexandra J. Feinberg,Cheol Joo Moon,Swetha Erukala,Piyush Kumar,Myong Yong Choi,Sugumar Venkataramani,Andrey F. Vilesov J. Chem. Phys. 160, 214306 (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. To reserve ad space or request further information on e-mail sponsorships, please email aipadvertising@aip.org or visit pubs.aip.org/advertising.