Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert July 2023 Quantum Chemistry MY SETTINGS > Correlation-based passive localization: Linear system modeling and sparsity-aware optimization  Ting Zhang,Dongyao Zhou,Lei Cheng,Wen Xu J Acoust Soc Am 154, 295–306 (2023) Read the article → Properties of silicene nanoribbons when doped with two indium atoms in an external electric field  Hoang Van Ngoc AIP Conference Proceedings 2548, 020001 (2023) Read the article → Synthesis and characterization of zinc sulfide nanomaterials for removal methylene blue dye from aqueous solution  Ameer Q. Abed,Aula M. Al Hindawi,Hasan F. Alesary AIP Conference Proceedings 2830, 020001 (2023) Read the article → Photophysics in emerging photovoltaics  Nicholas E. Jackson,Joseph M. Luther,Brett M. Savoie,Kaifeng Wu J. Chem. Phys. 159, 020401 (2023) Read the article → Synthetic gauge fields and Landau levels in acoustic Moiré superlattices  Guiju Duan,Shengjie Zheng,Jie Zhang,Zihan Jiang,Xianfeng Man,Dejie Yu,Baizhan Xia Appl. Phys. Lett. 123, 021702 (2023) Read the article → Large ordered moment with strong easy-plane anisotropy and vortex-domain pattern in the kagome ferromagnet Fe3Sn    Lilian Prodan,Donald M. Evans,Sinéad M. Griffin,Andreas Östlin,Markus Altthaler,Erik Lysne,Irina G. Filippova,Sergiu Shova,Liviu Chioncel,Vladimir Tsurkan,István Kézsmárki Appl. Phys. Lett. 123, 021901 (2023) Read the article → Ion transport in thermally responsive pectin film  Linghui Wang,Tae Hyun Kim,Vincenzo Costanza,Nicholas J. Higdon,Chiara Daraio Appl. Phys. Lett. 123, 021903 (2023) Read the article → Two-dimensional carrier gas at a polar interface without surface band gap states: A first principles perspective    Federico Brivio,Andrew M. Rappe,Leeor Kronik,Dan Ritter Appl. Phys. Lett. 123, 022104 (2023) Read the article → Ab initio study of electric field effects on phonon vibrations in tetragonal ZrO2  Hiroshi Masuda,Daiki Tamao,Hidehiro Yoshida Appl. Phys. Lett. 123, 022202 (2023) Read the article → Magnetism-dependent martensitic phase transition in Ni2Mn-based all-d-metal Heusler compounds  Guijiang Li,Lei Xu,Zhiwen Ding,Zhenhua Cao Appl. Phys. Lett. 123, 022401 (2023) Read the article → Giant spin-splitting and tunable spin-momentum locked transport in room temperature collinear antiferromagnetic semimetallic CrO monolayer  Xin Chen,Duo Wang,Linyang Li,Biplab Sanyal Appl. Phys. Lett. 123, 022402 (2023) Read the article → Chirality reversal of magnetic solitons in chiral Cr1/3TaS2  Myung-Geun Han,Joseph Garlow,Kai Du,Sang-Wook Cheong,Yimei Zhu Appl. Phys. Lett. 123, 022405 (2023) Read the article → Spin Hall magnetoresistance across a paramagnetic Pt/NdGaO3 interface  V. Eswara Phanindra,A. Das,J. J. L. van Rijn,S. Chen,B. J. van Wees,T. Banerjee Appl. Phys. Lett. 123, 022410 (2023) Read the article → Atomic-scale tailoring of chemisorbed atomic oxygen on epitaxial graphene for graphene-based electronic devices  Tae Soo Kim,Taemin Ahn,Tae-Hwan Kim,Hee Cheul Choi,Han Woong Yeom Appl. Phys. Lett. 123, 023502 (2023) Read the article → XPS characterization of cobalt nitrate  Sergio A. Rincón-Ortiz,Jorge H. Quintero-Orozco,Rogelio Ospina Surface Science Spectra 30, 024003 (2023) Read the article → Fluorine spillover for ceria- vs silica-supported palladium nanoparticles: A MD study using machine learning potentials  Da-Jiang Liu,James W. Evans J. Chem. Phys. 159, 024101 (2023) Read the article → Gaussian process regression adaptive density-guided approach: Toward calculations of potential energy surfaces for larger molecules  Denis G. Artiukhin,Ian H. Godtliebsen,Gunnar Schmitz,Ove Christiansen J. Chem. Phys. 159, 024102 (2023) Read the article → Gaussian functions with odd power of r produced by the free complement theory  Yusaku I. Kurokawa,Hiroshi Nakatsuji J. Chem. Phys. 159, 024103 (2023) Read the article → Energy-based clustering: Fast and robust clustering of data with known likelihood functions    Moritz Thürlemann,Sereina Riniker J. Chem. Phys. 159, 024105 (2023) Read the article → Fixing the catastrophic breakdown of single reference coupled cluster theory for strongly correlated systems: Two paradigms toward the implicit inclusion of high-rank correlation with low-spin channels  Anish Chakraborty,Rahul Maitra J. Chem. Phys. 159, 024106 (2023) Read the article → Electronic coarse-graining of long conjugated molecules: Case study of non-fullerene acceptors    Andriy Zhugayevych,Kun-Han Lin,Denis Andrienko J. Chem. Phys. 159, 024107 (2023) Read the article → Exact exchange with range-separated algorithm for thermodynamic limit of periodic Hartree–Fock theory  Qiming Sun J. Chem. Phys. 159, 024108 (2023) Read the article → The three kingdoms—Photoinduced electron transfer cascades controlled by electronic couplings  Guangjun Yang,Georgina E. Shillito,Clara Zens,Benjamin Dietzek-Ivanšić,Stephan Kupfer J. Chem. Phys. 159, 024109 (2023) Read the article → Quasi-classical simulations of resonance Raman spectra based on path integral linearization  Hugo Bessone,Rodolphe Vuilleumier,Riccardo Spezia J. Chem. Phys. 159, 024112 (2023) Read the article → Reinforcement learning based hybrid bond-order coarse-grained interatomic potentials for exploring mesoscale aggregation in liquid–liquid mixtures  Anirban Chandra,Troy Loeffler,Henry Chan,Xiaoyu Wang,G. B. Stephenson,Michael J. Servis,Subramanian K. R. S. Sankaranarayanan J. Chem. Phys. 159, 024114 (2023) Read the article → Rotational circular dichroism of diamagnetic and paramagnetic molecules. A computational study  Jiří Zdráhala,Petr Bouř J. Chem. Phys. 159, 024115 (2023) Read the article → Lagrangian Z-vector approach to Bethe–Salpeter analytic gradients: Assessing approximations  J. Villalobos-Castro,Iryna Knysh,Denis Jacquemin,Ivan Duchemin,Xavier Blase J. Chem. Phys. 159, 024116 (2023) Read the article → Toward a general neural network force field for protein simulations: Refining the intramolecular interaction in protein  Pan Zhang,Weitao Yang J. Chem. Phys. 159, 024118 (2023) Read the article → Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes    Vyshnavi Vennelakanti,Michael G. Taylor,Aditya Nandy,Chenru Duan,Heather J. Kulik J. Chem. Phys. 159, 024120 (2023) Read the article → Description of the KLL Auger–Meitner decay spectra of argon following primary and satellite core-ionized states    Jacob Pedersen,Piero Decleva,Sonia Coriani,Bruno Nunes Cabral Tenorio J. Chem. Phys. 159, 024121 (2023) Read the article → Autoencoders for dimensionality reduction in molecular dynamics: Collective variable dimension, biasing, and transition states    Zineb Belkacemi,Marc Bianciotto,Hervé Minoux,Tony Lelièvre,Gabriel Stoltz,Paraskevi Gkeka J. Chem. Phys. 159, 024122 (2023) Read the article → Generating candidates in global optimization algorithms using complementary energy landscapes  Andreas Møller Slavensky,Mads-Peter V. Christiansen,Bjørk Hammer J. Chem. Phys. 159, 024123 (2023) Read the article → PhysNet meets CHARMM: A framework for routine machine learning/molecular mechanics simulations  Kaisheng Song,Silvan Käser,Kai Töpfer,Luis Itza Vazquez-Salazar,Markus Meuwly J. Chem. Phys. 159, 024125 (2023) Read the article → Designing mechanosensitive molecules from molecular building blocks: A genetic algorithm-based approach    Matthias Blaschke,Fabian Pauly J. Chem. Phys. 159, 024126 (2023) Read the article → Application of machine-learning algorithms to predict the transport properties of Mie fluids  Justinas Šlepavičius,Alessandro Patti,James L. McDonagh,Carlos Avendaño J. Chem. Phys. 159, 024127 (2023) Read the article → Counterdiabatic driving for long-lived singlet state preparation  Abhinav Suresh,Vishal Varma,Priya Batra,T. S. Mahesh J. Chem. Phys. 159, 024202 (2023) Read the article → Bond dissociation energies for clusters determined through threshold photodissociation in a cryogenic ion trap  Samuel J. P. Marlton,Chang Liu,Patrick Watkins,Jack T. Buntine,Evan J. Bieske J. Chem. Phys. 159, 024302 (2023) Read the article → Dispersive response of polar optical phonon modes on the dielectric and size effects in a nitride nanostructure  Li Zhang,Qi Wang,Guang-Hui Wang Journal of Applied Physics 134, 024302 (2023) Read the article → Electrically triggered spin reversal and precise control of spin polarization for electron transport at the single-molecule level  Hong-Li Zeng,Hong-Ru Zhao,Yan-Dong Guo,Xue Zhao,Yu-Hao Wang,Li-Yan Lin,Ao Ma,Xiao-Hong Yan Journal of Applied Physics 134, 024303 (2023) Read the article → Dissecting the ingredients of optimally tuned range-separated hybrid models for reliable description of non-adiabatic couplings  Tahereh Izadkhast,Mojtaba Alipour J. Chem. Phys. 159, 024304 (2023) Read the article → Effect of the spin–orbit interaction in nanotubes  C. A. Büsser Journal of Applied Physics 134, 024304 (2023) Read the article → The multichannel i-propyl + O2 reaction system: A model of secondary alkyl radical oxidation  Mitchell E. Lahm,Marcus A. Bartlett,Tao Liang,Liang Pu,Wesley D. Allen,Henry F. Schaefer J. Chem. Phys. 159, 024305 (2023) Read the article → Photodissociation dynamics of SO2 between 193 and 201 nm  Zijie Luo,Zhaoxue Zhang,Shuaikang Yang,Yarui Zhao,Zhenxing Li,Zhigang He,Yao Chang,Li Che,Kaijun Yuan,Xueming Yang J. Chem. Phys. 159, 024307 (2023) Read the article → Charge transfer transitions of the –N2 complexes  Katherine J. Catani,Nastasia I. Bartlett,Michael S. Scholz,Giel Muller,Peter R. Taylor,Evan J. Bieske J. Chem. Phys. 159, 024308 (2023) Read the article → Calculation of the one- and two-photon absorption spectra of water-soluble stilbene derivatives using a multiscale QM/MM approach  Tárcius N. Ramos,Leandro R. Franco,Daniel L. Silva,Sylvio Canuto J. Chem. Phys. 159, 024309 (2023) Read the article → Nucleation of helium in pure liquid lithium  Edgar Álvarez-Galera,Jordi Martí,Ferran Mazzanti,Lluís Batet J. Chem. Phys. 159, 024501 (2023) Read the article → Equilibrium molecular dynamics evaluation of the solid–liquid friction coefficient: Role of timescales    Haruki Oga,Takeshi Omori,Laurent Joly,Yasutaka Yamaguchi J. Chem. Phys. 159, 024701 (2023) Read the article → Structural transformations in single-crystalline AgPd nanoalloys from multiscale deep potential molecular dynamics  Longfei Guo,Tao Jin,Shuang Shan,Quan Tang,Zhen Li,Chongyang Wang,Junpeng Wang,Bowei Pan,Qiao Wang,Fuyi Chen J. Chem. Phys. 159, 024702 (2023) Read the article → Current-induced bond rupture in single-molecule junctions: Effects of multiple electronic states and vibrational modes  Yaling Ke,Jan Dvořák,Martin Čížek,Raffaele Borrelli,Michael Thoss J. Chem. Phys. 159, 024703 (2023) Read the article → Modeling the aqueous interface of amorphous TiO2 using deep potential molecular dynamics  Zhutian Ding,Annabella Selloni J. Chem. Phys. 159, 024706 (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. 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@scitation.org. To reserve ad space or request further information on e-mail sponsorships, please email adinfo@aip.org or visit scitation.org/advertising.