Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert November 2024 Quantum Chemistry MY SETTINGS > In Silico molecular docking studies on inhibitory activity of selected phytomolecules against Cyclin dependent kinase 8 receptor 5CEI  Gangaprasad Preetha,Aswathi Unnikrishnan,Athira Krishnan,H. Ayyappan AIP Conf. Proc. 3134, 030001 (2024) Read the article → Correlation analysis of the vibrational spectra and the structure of β-D-glucopyranose nitrates obtained by the DFT B3LYP quantum chemical method  Raviya M. Shaikhullina AIP Conf. Proc. 3183, 040004 (2024) Read the article → Enhanced oxygen evolution reaction in flexoelectric thin-film heterostructures  Jibo Xu,Xiaoyan Zhang,Xia Liu,Ming Wu,Junzhe Liu,Zhiyu Liu,Meiyue Li,Yuhao Yue,Yawen Xu,Chenyu Dong,Weijie Zheng,Lin Zhu,Yanqiang Cao,Chunyan Zheng,Jianyi Liu,Aidong Li,Di Wu,Lixue Zhang,Zheng Wen Appl. Phys. Rev. 11, 041419 (2024) Read the article → Waveflow: Boundary-conditioned normalizing flows applied to fermionic wave functions    Luca Thiede,Chong Sun,Alán Aspuru-Guzik APL Mach. Learn. 2, 046106 (2024) Read the article → Epitaxial SiGeSn grown on Si by ion implantation  Chinenye U. Ekeruche,Mikayla Davila,Peter J. Simpson,Karen L. Kavanagh,Lyudmila V. Goncharova J. Vac. Sci. Technol. B 42, 062206 (2024) Read the article → Probing trade-off between critical size and velocity in cold-pray: An atomistic simulation    Mahyar Ghasemi,Alireza Seifi,Movaffaq Kateb,Jon Tomas Gudmundsson,Pascal Brault,Pirooz Marashi J. Vac. Sci. Technol. A 42, 063108 (2024) Read the article → Run-and-tumble particles in slit geometry as a splitting probability problem  Derek Frydel Physics of Fluids 36, 111901 (2024) Read the article → New insights into impact-induced removal of the deposited droplet  Fangfang Xie (解芳芳),解芳芳,Hongzeng Xin (辛洪增),辛洪增,Qianyi Liu (刘钱艺),刘钱艺,Zhiyin Yang,Amirali Shateri,Wenpeng Hong (洪文鹏),洪文鹏,Mingjun Liao (廖明俊),廖明俊 Physics of Fluids 36, 112003 (2024) Read the article → Exploring mechanisms of asymmetric droplet impact dynamics on roughness gradient surface  Kang Chen (陈康),陈康,Huiru Jia (贾惠茹),贾惠茹,Fan Yang (杨帆),杨帆,Hongru Ren (任洪茹),任洪茹,Fa Wu (吴法),吴法,Chun Li (李春),李春 Physics of Fluids 36, 112012 (2024) Read the article → Evaluation of the cross sections and photoelectron angular distribution parameters following atomic photoionization under extreme conditions    Zhan-Bin Chen Phys. Plasmas 31, 112105 (2024) Read the article → Double parametric based solution of fuzzy unconfined aquifer problem using Laplace transforms method  Mrutyunjaya Sahoo,Diptiranjan Behera,S. Chakraverty Physics of Fluids 36, 112109 (2024) Read the article → Emergent behaviors of relativistic flocks with adaptive coupling laws  Hyunjin Ahn J. Math. Phys. 65, 112701 (2024) Read the article → Vegetation restoration strategies in arid or semi-arid regions—From the perspective of optimal control    Li-Feng Hou,Shu-Peng Gao,Li-Li Chang,Yong-Ping Wu,Guo-Lin Feng,Zhen Wang,Gui-Quan Sun Chaos 34, 113109 (2024) Read the article → Mixed-mode oscillations and chaos in a complex chemical reaction network involving heterogeneous catalysis  Hsing-Ya Li,Yu-Shu Chien,Ming-Shen Chiou Chaos 34, 113116 (2024) Read the article → Asymptotic integrability of nonlinear wave equations  A. M. Kamchatnov Chaos 34, 113117 (2024) Read the article → Inverse stochastic resonance in adaptive small-world neural networks  Marius E. Yamakou,Jinjie Zhu,Erik A. Martens Chaos 34, 113119 (2024) Read the article → DFT based analysis of pressure driven mechanical, opto-electronic, and thermoelectric properties in lead-free InGeX3 (X = Cl, Br) perovskites for solar energy applications    Md. Ratul Hasan,Imtiaz Ahamed Apon,Md. Mafidul Islam,Asab Uzzaman Azad,Md. Aminuzzman,Md. Salman Haque AIP Advances 14, 115109 (2024) Read the article → Research on the viscosity characteristics of water glycol hydraulic fluids in deep-sea environment from molecular dynamics  Liwei Liu (刘立崴),刘立崴,Dingcheng Xiao (肖丁诚),肖丁诚,Zhenyao Wang (王振耀),王振耀,Yipan Deng (邓亦攀),邓亦攀,Yinshui Liu (刘银水),刘银水 Physics of Fluids 36, 117109 (2024) Read the article → Dynamic instabilities and turbulence of merged rotating Bose–Einstein condensates  Anirudh Sivakumar (அனிருத் சிவகுமார்),அனிருத் சிவகுமார்,Pankaj Kumar Mishra,Ahmad A. Hujeirat,Paulsamy Muruganandam (பால்சாமி முருகானந்தம்),பால்சாமி முருகானந்தம் Physics of Fluids 36, 117121 (2024) Read the article → Field-driven conversion of two-dimensional solitonic magnetic textures    S. F. de Souza,A. W. Teixeira,D. Laroze,A. R. Pereira,V. L. Carvalho-Santos,J. M. Fonseca J. Appl. Phys. 136, 173905 (2024) Read the article → Improving the polarization switching properties of wurtzite AlN by introducing IV–IV/AlN superlattice and P-doping    Mingyue Huang,Tianpeng Duan,Jie Jiang,Qiong Yang J. Appl. Phys. 136, 174102 (2024) Read the article → Nonequilibrium thermodynamics of non-ideal reaction–diffusion systems: Implications for active self-organization    Francesco Avanzini,Timur Aslyamov,Étienne Fodor,Massimiliano Esposito J. Chem. Phys. 161, 174108 (2024) Read the article → Advancing DFT predictions in Cu-chalcogenides with full-yet-shallow 3d-orbitals: Meta-GGA plus Hubbard-like U correction  Yubo Zhang J. Chem. Phys. 161, 174109 (2024) Read the article → Neural network-assisted model of interfacial fluids with explicit coarse-grained molecular structures  Shuhao Ma,Dechang Li,Xuejin Li,Guoqing Hu J. Chem. Phys. 161, 174110 (2024) Read the article → Ultrastrong coupling limit to quantum mean force Gibbs state for anharmonic environment  Prem Kumar,Sibasish Ghosh J. Chem. Phys. 161, 174111 (2024) Read the article → One- and two-photon excitation dynamics using semiclassical electron force field model  Atsushi Yamada J. Chem. Phys. 161, 174112 (2024) Read the article → Interatomic Coulombic electron capture beyond the virtual photon approximation  Jan Šenk,Vincent Graves,Jimena D. Gorfinkiel,Přemysl Kolorenč,Nicolas Sisourat J. Chem. Phys. 161, 174113 (2024) Read the article → Coarse-grained polarizable soft solvent models, with applications in dissipative particle dynamics    Silvia Chiacchiera,Patrick B. Warren,Andrew J. Masters,Michael A. Seaton J. Chem. Phys. 161, 174115 (2024) Read the article → Inferring the existence of hydrogen bonds directly from statistical analysis of molecular dynamics trajectories  Valerii Chuiko,Paul W. Ayers J. Chem. Phys. 161, 174116 (2024) Read the article → Benchmark computations of nearly degenerate singlet and triplet states of N-heterocyclic chromophores. I. Wavefunction-based methods  Shamik Chanda,Sangita Sen J. Chem. Phys. 161, 174117 (2024) Read the article → Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications  Yuanheng Wang,Diptarka Hait,K. Grace Johnson,O. Jonathan Fajen,Juncheng Harry Zhang,Rubén D. Guerrero,Todd J. Martínez J. Chem. Phys. 161, 174118 (2024) Read the article → Vibronic coherent quantum beat in four-layer platinum carbonyl cluster  Shufan Xiao,Jianwei Zou,Zhuowei Hou,Jianxin Guan,Zhihao Yu,Junrong Zheng J. Chem. Phys. 161, 174305 (2024) Read the article → Dual structural fluxionality in the copper borozene complex Cu3B8−: A two-layered molecular rotor  Jing-kai Xu,Hui-yu Zhang,Li-juan Cui,Zhong-hua Cui J. Chem. Phys. 161, 174306 (2024) Read the article → Temperature-dependent vibrational energy relaxation of hydrogen-bonded and free OD groups at the air–water interface    Alessandro Greco,Tatsuhiko Ohto,Yuki Nagata,Mischa Bonn,Ellen H. G. Backus J. Chem. Phys. 161, 174706 (2024) Read the article → Elucidating the intrinsic relationship between redox properties of CeO2 and CH4 oxidation activity: A theoretical perspective  Juan Li,Shuyun Zhou,Peng Li,Shulan Zhou,Qiang Wan,Hua Guo,Sen Lin J. Chem. Phys. 161, 174707 (2024) Read the article → Raman activities of nitrogen reduction and ammonia oxidation intermediates on the high-entropy alloy CoCuFeMoNi catalytic surface    Rafael B. Araujo,Jakob Thyr,İlknur Bayrak Pehlivan,Tomas Edvinsson J. Chem. Phys. 161, 174711 (2024) Read the article → Dynamics of ionic liquid–polymer gel membranes—Insight from NMR relaxometry for [BMIM][BF4]–PVDF-HFP systems  Shitanshu Pratap Singh,Elżbieta Masiewicz,Rajendra Kumar Singh,Sujeet Kumar Chaurasia,Danuta Kruk J. Chem. Phys. 161, 174901 (2024) Read the article → Statistics of protein electrostatics  Taylor Colburn,Setare Mostajabi Sarhangi,Dmitry V. Matyushov J. Chem. Phys. 161, 175101 (2024) Read the article → Plasticity tuning of thermal conductivity between nanoparticles    G. Mora-Barzaga,E. N. Miranda,E. M. Bringa J. Appl. Phys. 136, 175103 (2024) Read the article → Bismuth-based ternary chalcogenides Pt3Bi4X9 (X = S, Se) as promising thermoelectric materials    Hongli Zeng,Yanci Yan,Hong Wu,Peng Chen,Cong Wang,Xiaobing Luo,Dandan Wu,Guangqian Ding J. Appl. Phys. 136, 175104 (2024) Read the article → Strain engineering for the interfacial thermal resistance of few-layer graphene with porous defects    Bin Zhang,Yixuan Xue,Jin-Wu Jiang J. Appl. Phys. 136, 175106 (2024) Read the article → Explainable artificial intelligence for machine learning prediction of bandgap energies    Taichi Masuda,Katsuaki Tanabe J. Appl. Phys. 136, 175703 (2024) Read the article → Ensemble Monte Carlo transport studies of zinc-blende cuprous halides    Min Hyeok Kim,Byoung Don Kong J. Appl. Phys. 136, 175704 (2024) Read the article → Theoretically grounded approaches to account for polarization effects in fixed-charge force fields    Miguel Jorge J. Chem. Phys. 161, 180901 (2024) Read the article → Calculating linear and nonlinear multi-ensemble slow collective variables for protein folding  Mincong Wu,Jun Liao,Fanjun Meng,Changjun Chen J. Chem. Phys. 161, 184102 (2024) Read the article → Revisiting the global minimum of Au10 clusters  Jungyoon Kim,Wonil Seo,Jeongmin Park,Ingyeong Kim,Eunji Park,Joonghan Kim J. Chem. Phys. 161, 184301 (2024) Read the article → Collision of cesium atoms on helium nanodroplets: Unraveling mechanisms for surface capture at experimental velocities  David A. Bonhommeau J. Chem. Phys. 161, 184302 (2024) Read the article → Rate coefficients for C and O2 reactive collisions relevant to interstellar clouds from QCT and machine learning  Xia Huang,Xin-Lu Cheng,Hong Zhang J. Chem. Phys. 161, 184303 (2024) Read the article → Statistical mechanics of crystal nuclei of hard spheres  Marjolein de Jager,Carlos Vega,Pablo Montero de Hijes,Frank Smallenburg,Laura Filion J. Chem. Phys. 161, 184501 (2024) Read the article → Sub-ambient water wettability of hydrophilic and hydrophobic SiO2 surfaces  Jianghui Liu,Haishan Cao J. Chem. Phys. 161, 184701 (2024) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 AIP Publishing. 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