Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert August 2023 Quantum Chemistry MY SETTINGS > Generative adversarial networks with physical sound field priors  Xenofon Karakonstantis,Efren Fernandez-Grande J Acoust Soc Am 154, 1226–1238 (2023) Read the article → Density functional study on the adsorption of Na on zigzag graphene nano ribbon doped by B, N, P, and S  Bernardus Rendy,Krisna Diastama,Timothy Taffarel,Putu Bhargo Abhimana Chrysnanda,Aulia Ghifari Nurlis,Nurfauzi Abdillah,Nur Rahmawati Ayukaryana,Muhammad Hafizh Shidqi,Ferdiansyah Gustian,Adhitya Gandaryus Saputro AIP Conference Proceedings 2623, 020002 (2023) Read the article → Optical properties of ZnO:Fe films deposited by spray pyrolysis with different solvents  E. Nurfani,B. A. Wahjoedi,A. Fitri,M. S. Anrokhi,O. F. T. Maryana,A. Mustaqim,K. Friansa,R. Kurniawan AIP Conference Proceedings 2623, 020017 (2023) Read the article → Density functional descriptions of interfacial electronic structure  Zhen-Fei Liu Chem. Phys. Rev. 4, 031307 (2023) Read the article → High-throughput thermal denaturation of tryptophanyl-tRNA synthetase combinatorial mutants reveals high-order energetic coupling determinants of conformational stability    Violetta Weinreb,Gabriel Weinreb,Charles W. Carter, Jr. Struct Dyn 10, 044304 (2023) Read the article → Quasi-elastic neutron scattering reveals the relationship between the dynamical behavior of phospholipid headgroups and hydration water    Md. Khalidur Rahman,Takeshi Yamada,Norifumi L. Yamada,Mafumi Hishida,Yuji Higuchi,Hideki Seto Struct Dyn 10, 044701 (2023) Read the article → Determination of anti-inflammatory potency of aqueous extract from Ruellia tuberosa L. as anti-inflammatory through molecular docking study  Anna Safitri,Sasangka Prasetyawan,Anna Roosdiana,Faiz Zaki Pinondang Dalimunthe AIP Conference Proceedings 2818, 070001 (2023) Read the article → Determining glass transition in all-atom acrylic polymeric melt simulations using machine learning    Atreyee Banerjee,Aysenur Iscen,Kurt Kremer,Oleksandra Kukharenko J. Chem. Phys. 159, 074108 (2023) Read the article → Implementation of the meta-GGA exchange-correlation functional in numerical atomic orbital basis: With systematic testing on SCAN, rSCAN, and r2SCAN functionals  Renxi Liu,Daye Zheng,Xinyuan Liang,Xinguo Ren,Mohan Chen,Wenfei Li J. Chem. Phys. 159, 074109 (2023) Read the article → 4D potential energy surface of NCCN–H2 collision: Rotational dynamics by p-H2 and o-H2 at interstellar temperatures  Apoorv Kushwaha,T. J. Dhilip Kumar J. Chem. Phys. 159, 074304 (2023) Read the article → Metabolites profiling of ethyl acetate extract of sponge Halichondriidae sp from Kangean Islands and their in silico activity as coronavirus drugs  Moh. Farid Rahman,Aulanni'am,Masruri,Akhmad Sabarudin,Siti Mariyah Ulfa,Faizal M. Zubair AIP Conference Proceedings 2818, 080004 (2023) Read the article → Tight bounds correlating peak absorption with Q-factor in composites and metallic clusters of particles  Kshiteej J. Deshmukh,Graeme W. Milton Appl. Phys. Lett. 123, 081703 (2023) Read the article → Experimental and molecular dynamics studies of physicochemical properties of highly thickening and active nanofluids based on acrylamide modified silica  Rui Liu (刘锐),刘锐,Zezhou Chen (陈泽洲),陈泽洲,Xing Zhao (赵星),赵星,Hehua Wang (王贺华),王贺华,Yingxue Xu (徐莹雪),徐莹雪,Ruifeng Liu (刘锐锋),刘锐锋 Physics of Fluids 35, 082019 (2023) Read the article → Optical manipulation of linear magnetogyrotropic photogalvanic effect in a heterostructure  Hui Ma,Yaojie Zhu,Ruixue Bai,Xilin Zhang,Yulun Liu,Nanhai Xiao,Chenxue Xie,Yanbo Ren,Xiaoyu Cheng,Yonghai Chen,Chongyun Jiang Appl. Phys. Lett. 123, 082102 (2023) Read the article → Impact of nanodroplets on solid spheres  Yi-Feng Wang (王一峰),王一峰,Qiang Ma (马强),马强,Bo-Jian Wei (魏博建),魏博建,Shu-Rong Gao (高淑蓉),高淑蓉,Yan-Ru Yang (杨燕茹),杨燕茹,Shao-Fei Zheng (郑少飞),郑少飞,Duu-Jong Lee (李笃中),李笃中,Xiao-Dong Wang (王晓东),王晓东 Physics of Fluids 35, 082118 (2023) Read the article → Sagdeev pseudopotential analysis of nonlinear periodic ion-acoustic plasma waves  Frank Verheest,Carel P. Olivier Physics of Plasmas 30, 082306 (2023) Read the article → Large amplification of the sensitivity of symmetric-response magnetic tunnel junctions with a high gain flux concentrator  Samuel Manceau,Thomas Brun,Johanna Fischer,Clarisse Ducruet,Philippe Sabon,Claude Cavoit,Guillaume Jannet,Jean-Louis Pinçon,Ioan Lucian Prejbeanu,Matthieu Kretzschmar,Claire Baraduc Appl. Phys. Lett. 123, 082405 (2023) Read the article → On the flexoelectric-like effect of Nb-doped SrTiO3 single crystals  Qianqian Ma,Xin Wen,Lingtong Lv,Qian Deng,Shengping Shen Appl. Phys. Lett. 123, 082902 (2023) Read the article → Anti-Stokes–Stokes Raman scattering of light from the excited Laughlin liquid  L. V. Kulik,A. S. Zhuravlev,A. V. Larionov,A. A. Zagitova,I. V. Kukushkin Appl. Phys. Lett. 123, 083101 (2023) Read the article → Design of sensitive materials for nitrogen oxides detection  Hua-Mei Zuo,Wang-Ping Xu,Guang Wu,Xiao-Lin Wei,Yun Zhou,Jue-Xian Cao Journal of Applied Physics 134, 083302 (2023) Read the article → Potential applications of OLi3-decorated h-BN monosheet for high hydrogen storage  Ningning Zhang,Yongting Shi,Jiwen Li,Yujuan Zhang,Jinghua Guo,Zhenguo Fu,Ping Zhang Appl. Phys. Lett. 123, 083902 (2023) Read the article → Persistent homology-based descriptor for machine-learning potential of amorphous structures    Emi Minamitani,Ippei Obayashi,Koji Shimizu,Satoshi Watanabe J. Chem. Phys. 159, 084101 (2023) Read the article → Phase fraction of ferroelectric Hf0.5Zr0.5O2 film regulated by the co-action of Ce doping and oxygen defects: First principles study  Yushui Tian,Yulu Zhou,Miao Zhao,Yifang Ouyang,Xiaoma Tao Journal of Applied Physics 134, 084102 (2023) Read the article → Theoretical spectroscopy for unraveling the intensity mechanism of the optical and photoluminescent spectra of chiral Re(I) transition metal complexes  Rami Shafei,Ai Hamano,Christophe Gourlaouen,Dimitrios Maganas,Keiko Takano,Chantal Daniel,Frank Neese J. Chem. Phys. 159, 084102 (2023) Read the article → Accelerating and stabilizing the convergence of vibrational self-consistent field calculations via the direct inversion of the iterative subspace (vDIIS) algorithm  Emily L. Yang,Ryan J. Spencer,Asylbek A. Zhanserkeev,Justin J. Talbot,Ryan P. Steele J. Chem. Phys. 159, 084103 (2023) Read the article → Resonance theory and quantum dynamics simulations of vibrational polariton chemistry  Wenxiang Ying,Pengfei Huo J. Chem. Phys. 159, 084104 (2023) Read the article → Symmetry-projected cluster mean-field theory applied to spin systems  Athanasios Papastathopoulos-Katsaros,Thomas M. Henderson,Gustavo E. Scuseria J. Chem. Phys. 159, 084107 (2023) Read the article → Computing photoionization spectra in Gaussian basis sets  Ivan Duchemin,Antoine Levitt J. Chem. Phys. 159, 084109 (2023) Read the article → Dynamic coarse-graining of linear and non-linear systems: Mori–Zwanzig formalism and beyond  Bernd Jung,Gerhard Jung J. Chem. Phys. 159, 084110 (2023) Read the article → Chiral-induced spin selectivity in photo-induced electron transfer: Investigating charge and spin dynamics in a master equation framework  Emilio Macaluso,Alessandro Chiesa,Paolo Santini,Robert Bittl,Stefano Carretta J. Chem. Phys. 159, 084301 (2023) Read the article → Transient effects in the coupling of thermal radiation and non-Fourier heat transport at the nano-scale  D. Becerril,A. Camacho de la Rosa,R. Esquivel-Sirvent Journal of Applied Physics 134, 084301 (2023) Read the article → The 2-pyridone/2-hydroxypyridine tautomerism in gas phase: An excited state roaming reaction  Marta Queizán,Sara Gil-Guerrero,Álvaro Pérez-Barcia,Jose M. Hermida-Ramon J. Chem. Phys. 159, 084302 (2023) Read the article → Tight-binding model and quantum transport with disorder for 1T' transition metal dichalcogenides  Anhua Huang,Shasha Ke,Ji-Huan Guan,Wen-Kai Lou Journal of Applied Physics 134, 084302 (2023) Read the article → Chemical evolution in nitrogen shocked beyond the molecular stability limit  Rebecca K. Lindsey,Sorin Bastea,Yanjun Lyu,Sebastien Hamel,Nir Goldman,Laurence E. Fried J. Chem. Phys. 159, 084502 (2023) Read the article → Significantly improved triethylamine sensing performance and mechanism of tin oxide by doping Pd: Experimental and DFT studies  Gaojie Li,Linqi Zhang,Kai Du,Xinxin Wang,Menghao Yin Journal of Applied Physics 134, 084502 (2023) Read the article → Molecular dynamics simulation study on the mass transfer across vapor–liquid interfaces in azeotropic mixtures    Vilde Bråten,Dominik Schaefer,Simon Stephan,Hans Hasse J. Chem. Phys. 159, 084503 (2023) Read the article → From molecular sieving to gas effusion through nanoporous 2D graphenes: Comparison between analytical predictions and molecular simulations  Juncheng Guo,Guillaume Galliero,Romain Vermorel J. Chem. Phys. 159, 084701 (2023) Read the article → Solvation of furfural at metal–water interfaces: Implications for aqueous phase hydrogenation reactions  Sihang Liu,Sudarshan Vijay,Mianle Xu,Ang Cao,Hector Prats,Georg Kastlunger,Hendrik H. Heenen,Nitish Govindarajan J. Chem. Phys. 159, 084702 (2023) Read the article → A combination of fluorine-induced effect and co-sensitization for highly efficient and stable dye-sensitized solar cells  Shengbo Zhu,Wei Li,Bingyang Lu,Ran Chen,Yongliang Liu,Weixing Chen,Xiaoling Niu,Wenzhi Zhang,Xinbing Chen,Zhongwei An J. Chem. Phys. 159, 084704 (2023) Read the article → Diffusion in inhomogeneous fluids: Hard spheres to polymer coatings  Frank van Swol,Laura J. Douglas Frink,Anthony P. Malanoski,Dimiter N. Petsev J. Chem. Phys. 159, 084705 (2023) Read the article → Thermal evolution of LiCoO2 structure and Raman spectra below 400 °C  Alexander A. Ryabin,Alexander S. Krylov,Svetlana N. Krylova,Evgeny A. Kiselev,Dmitry V. Pelegov J. Chem. Phys. 159, 084706 (2023) Read the article → The influence of counterion structure identity on conductivity, dynamical correlations, and ion transport mechanisms in polymerized ionic liquids  Zidan Zhang,Ram Krishna,Everett S. Zofchak,Nico Marioni,Harnoor S. Sachar,Venkat Ganesan J. Chem. Phys. 159, 084902 (2023) Read the article → Mapping positron annihilation lifetime spectroscopy data of a polymer to classical molecular dynamics simulations without shifting the glass transition temperature  Kazuaki Z. Takahashi J. Chem. Phys. 159, 084903 (2023) Read the article → Impact of solvation on the GW quasiparticle spectra of molecules    Jacob M. Clary,Mauro Del Ben,Ravishankar Sundararaman,Derek Vigil-Fowler Journal of Applied Physics 134, 085001 (2023) Read the article → Ab initio calculated dynamic structural factors and optical properties of beryllium along the Hugoniot    Wei-Jie Li,Jie Zhou,Zi Li,Yunliang Zhu,Han-Dong Hu,Hao Ma,Zhe Ma,Cong Wang,Ping Zhang AIP Advances 13, 085025 (2023) Read the article → Mechanism of antifreeze protein functioning and the "anchored clathrate water" concept  Jan Zielkiewicz J. Chem. Phys. 159, 085101 (2023) Read the article → Theoretical study on structural and optical properties of β-Ga2O3 with O vacancies via shell DFT-1/2 method  L. Y. Hao,J. L. Du,E. G. Fu Journal of Applied Physics 134, 085101 (2023) Read the article → Two-dimensional anisotropic monolayers NbOX2 (X = Cl, Br, I): Promising candidates for photocatalytic water splitting with high solar-to-hydrogen efficiency  Lu Pan,Yu-Lu Wan,Zhao-Qi Wang,Hua-Yun Geng,Xiang-Rong Chen Journal of Applied Physics 134, 085105 (2023) Read the article → DFT approach into the physical properties of MTe3 (M = Hf, Zr) superconductors: A comprehensive study    F. Rahman,M. M. Ali,M. A. Ali,M. M. Uddin,S. H. Naqib,M. M. Hossain AIP Advances 13, 085126 (2023) Read the article → How solar panels work, in theory and in practice    Kevin Krisciunas AIP Advances 13, 085222 (2023) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2023 AIP Publishing. 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