Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert March 2024 Quantum Chemistry MY SETTINGS > Equibiaxial elongation of entangled polyisobutylene melts: Experiments and theoretical predictions  Seyed Mahmoud Arzideh,Andrés Córdoba,Jeffrey G. Ethier,Jay D. Schieber,David C. Venerus J. Rheol. 68, 341–353 (2024) Read the article → Accelerating defect predictions in semiconductors using graph neural networks    Md Habibur Rahman,Prince Gollapalli,Panayotis Manganaris,Satyesh Kumar Yadav,Ghanshyam Pilania,Brian DeCost,Kamal Choudhary,Arun Mannodi-Kanakkithodi APL Mach. Learn. 2, 016122 (2024) Read the article → Comparative study of DC and pulse-DC I-V characteristics curves of cylindrical magnetron in open and confined space  Marek Betiuk,Aleksandra Mirońska,Anna W. Oniszczuk,Wojciech Trzewiczyński,Wojciech Gajewski,Piotr Domanowski AIP Conf. Proc. 3130, 020003 (2024) Read the article → Study on the influence of the pattern angle on the functional properties of products printed from porous PLA filament  Piotr Czyżewski,Dawid Marciniak,Marek Bieliński,Yevhen Bevz AIP Conf. Proc. 3130, 020005 (2024) Read the article → In-silico molecular and dynamic analysis of biomarkers against cordycepin from Cordyceps militaris in colorectal cancer  Mohamad Zulkeflee bin Sabri,Mohd Azrie Awang,Ahmad Azahari Hamzah,Khairul Faizal Pa'ee,Kelly Yong Tau Len AIP Conf. Proc. 2923, 030005 (2024) Read the article → Direct and inverse resonance problems for the massless Dirac operator on the half line  Xiao-Chuan Xu,Ting-Ting Zuo J. Math. Phys. 65, 031510 (2024) Read the article → Macromolecular insight into the adsorption and migration properties of CH4/CO2/N2 in bituminous coal matrix under uniaxial strain loading  Qing Zhang (张晴),张晴,Hongqing Zhu (朱红青),朱红青,Rongxue Kang (康荣学),康荣学 Physics of Fluids 36, 032026 (2024) Read the article → Entanglement in a complex plasma    Osamu Ishihara Phys. Plasmas 31, 032118 (2024) Read the article → Computational study and ion diffusion analyses of native defects and indium alloying in β-Ga2O3 structures  Nathan Rabelo Martins,Luiz Augusto Ferreira de Campos Viana,Alan Antônio das Graças Santos,Daiane Damasceno Borges,Eric Welch,Pablo Damasceno Borges,Luisa Scolfaro J. Vac. Sci. Technol. A 42, 032801 (2024) Read the article → Electronic resonances in expanding non-neutral ultracold plasma    S. Ya. Bronin,E. V. Vikhrov,S. A. Saakyan,B. B. Zelener,B. V. Zelener Phys. Plasmas 31, 033507 (2024) Read the article → Statistical methods for linking material composition to recombination losses in optoelectronic devices  F. Giesl,A. K. Hartmann,P. Eraerds,C. Schubbert,H. Elanzeery,S. Heise,T. Dalibor,J. Parisi Rev. Sci. Instrum. 95, 033908 (2024) Read the article → Ground state property calculations of LiHn complexes using IBM Qiskit's quantum simulator    Benjamin Avramidis,Hari P. Paudel,Dominic Alfonso,Yuhua Duan,Kenneth D. Jordan AIP Advances 14, 035047 (2024) Read the article → Electronic, direct optical, and phonon-assisted optical properties of 4H Si from first principles    Xiao Zhang,Emmanouil Kioupakis AIP Advances 14, 035149 (2024) Read the article → The complex unsteady flow exploration of a contra-rotating rotor under inlet distortion  K. Zhang,Y. Liu Physics of Fluids 36, 036131 (2024) Read the article → Wave resonance mitigation using a rigid submerged breakwater in a varying-width channel  I. Magdalena,R. M. Valerio Physics of Fluids 36, 036623 (2024) Read the article → Sequestration of helium and xenon via iron-halide compounds in early Earth    Jurong Zhang,Hanyu Liu,Changfeng Chen,Yanming Ma Matter Radiat. Extremes 9, 037403 (2024) Read the article → Machine-learning-assisted searching for thermally conductive polymers: A mini review    Yinglong Hu,Qi Wang,Hao Ma J. Appl. Phys. 135, 120701 (2024) Read the article → A perspective on deep-ultraviolet nonlinear optical materials    Xu Liu,Zhihua Yang,Shilie Pan J. Appl. Phys. 135, 120902 (2024) Read the article → Hybrid programming-model strategies for GPU offloading of electronic structure calculation kernels  Jean-Luc Fattebert,Christian F. A. Negre,Joshua Finkelstein,Jamaludin Mohd-Yusof,Daniel Osei-Kuffuor,Michael E. Wall,Yu Zhang,Nicolas Bock,Susan M. Mniszewski J. Chem. Phys. 160, 122501 (2024) Read the article → Practical phase-space electronic Hamiltonians for ab initio dynamics  Zhen Tao,Tian Qiu,Mansi Bhati,Xuezhi Bian,Titouan Duston,Jonathan Rawlinson,Robert G. Littlejohn,Joseph E. Subotnik J. Chem. Phys. 160, 124101 (2024) Read the article → A simple one-electron expression for electron rotational factors  Tian Qiu,Mansi Bhati,Zhen Tao,Xuezhi Bian,Jonathan Rawlinson,Robert G. Littlejohn,Joseph E. Subotnik J. Chem. Phys. 160, 124102 (2024) Read the article → Simulating chemical reaction dynamics on quantum computer  Qiankun Gong,Qingmin Man,Jianyu Zhao,Ye Li,Menghan Dou,Qingchun Wang,Yu-Chun Wu,Guo-Ping Guo J. Chem. Phys. 160, 124103 (2024) Read the article → Noise-independent route toward the genesis of a COMPACT ansatz for molecular energetics: A dynamic approach  Dipanjali Halder,Dibyendu Mondal,Rahul Maitra J. Chem. Phys. 160, 124104 (2024) Read the article → The rise and fall of stretched bond errors: Extending the analysis of Perdew–Zunger self-interaction corrections of reaction barrier heights beyond the LSDA  Yashpal Singh,Juan E. Peralta,Koblar A. Jackson J. Chem. Phys. 160, 124105 (2024) Read the article → New physical insights into the supporting subspace factorization of XMS-CASPT2 and generalization to multiple spin states via spin-free formulation  Chenchen Song J. Chem. Phys. 160, 124106 (2024) Read the article → Extending the definition of atomic basis sets to atoms with fractional nuclear charge    Giorgio Domenichini J. Chem. Phys. 160, 124107 (2024) Read the article → Toward transferable empirical valence bonds: Making classical force fields reactive    Alice E. A. Allen,Gábor Csányi J. Chem. Phys. 160, 124108 (2024) Read the article → Two determinant distinguishable cluster    Thomas Schraivogel,Daniel Kats J. Chem. Phys. 160, 124109 (2024) Read the article → Can classical mechanics sense conical intersection?  Sourav Karmakar,Saumya Thakur,Amber Jain J. Chem. Phys. 160, 124110 (2024) Read the article → Revisiting the benzene excimer using [2,2] paracyclophane model system: Experiment and theory  Omer Haggag,Roi Baer,Sanford Ruhman,Anna I. Krylov J. Chem. Phys. 160, 124111 (2024) Read the article → Phonon-mediated ultrafast energy- and momentum-resolved hole dynamics in monolayer black phosphorus  Siyuan Gao,Yu-Chen Wang,Yi Zhao J. Chem. Phys. 160, 124112 (2024) Read the article → Development of analytic gradients for the Huzinaga quantum embedding method and its applications to large-scale hybrid and double hybrid DFT forces  József Csóka,Bence Hégely,Péter R. Nagy,Mihály Kállay J. Chem. Phys. 160, 124113 (2024) Read the article → The variational quantum eigensolver self-consistent field method within a polarizable embedded framework  Erik Rosendahl Kjellgren,Peter Reinholdt,Aaron Fitzpatrick,Walter N. Talarico,Phillip W. K. Jensen,Stephan P. A. Sauer,Sonia Coriani,Stefan Knecht,Jacob Kongsted J. Chem. Phys. 160, 124114 (2024) Read the article → Ultrafast spectroscopy study of DNA photophysics after proflavine intercalation  Jie Zhou,Xueli Wang,Menghui Jia,Xiaoxiao He,Haifeng Pan,Jinquan Chen J. Chem. Phys. 160, 124305 (2024) Read the article → The photoionization of methoxymethanol: Fingerprinting a reactive C2 oxygenate in a complex reactive mixture  Niko A. Hansen,Trevor D. Price,Leah R. Filardi,Sadi M. Gurses,Wenqi Zhou,Nils Hansen,David L. Osborn,Judit Zádor,Coleman X. Kronawitter J. Chem. Phys. 160, 124306 (2024) Read the article → Insight into the interaction of host–guest structures for pyrrole-based metal compounds and C70  Mengyang Li,Yuqi Zhou,Bing Wei,Qun Wei,Kun Yuan,Yaoxiao Zhao J. Chem. Phys. 160, 124307 (2024) Read the article → Deciphering the irradiation induced fragmentation–rearrangement mechanisms in valence ionized CF3CH2F    Víctor S. A. Bonfim,Cauê P. Souza,Daniel A. B. de Oliveira,Leonardo Baptista,Antônio C. F. Santos,Felipe Fantuzzi J. Chem. Phys. 160, 124308 (2024) Read the article → A CASSCF/MRCI trajectory surface hopping simulation of the photochemical dynamics and the gas phase ultrafast electron diffraction patterns of cyclobutanone  Xincheng Miao,Kira Diemer,Roland Mitrić J. Chem. Phys. 160, 124309 (2024) Read the article → Resonant electron capture by polycyclic aromatic hydrocarbon molecules: Effects of aza-substitution  Rustem V. Khatymov,Mars V. Muftakhov,Renat F. Tuktarov,Pavel V. Shchukin,Lyaysan Z. Khatymova,Eugene Pancras,Andrey G. Terentyev,Nikolay I. Petrov J. Chem. Phys. 160, 124310 (2024) Read the article → Structural dynamics around a hydrogen bond: Investigating the effect of hydrogen bond strengths on the excited state dynamics of carboxylic acid dimers    E. Plackett,C. Robertson,A. De Matos Loja,H. McGhee,G. Karras,I. V. Sazanovich,R. A. Ingle,M. J. Paterson,R. S. Minns J. Chem. Phys. 160, 124311 (2024) Read the article → Twin peaks: Matrix isolation studies of H2S·amine complexes shedding light on fundamental S–H⋯N bonding    Matthew H. V. Graneri,Dino Spagnoli,Duncan A. Wild,Allan J. McKinley J. Chem. Phys. 160, 124312 (2024) Read the article → Using machine learning with atomistic surface and local water features to predict heterogeneous ice nucleation  Abhishek Soni,G. N. Patey J. Chem. Phys. 160, 124501 (2024) Read the article → Lattice dynamics and heat transport in zeolitic imidazolate framework glasses  Chengyang Yuan,Søren S. Sørensen,Tao Du,Zhongyin Zhang,Yongchen Song,Ying Shi,Jörg Neuefeind,Morten M. Smedskjaer J. Chem. Phys. 160, 124502 (2024) Read the article → Inverse design of pore wall chemistry and topology through active learning of surface group interactions  Sally Jiao,M. Scott Shell J. Chem. Phys. 160, 124705 (2024) Read the article → Effects of Zr dopants on properties of PtNi nanoparticles for ORR catalysis: A DFT modeling  Riccardo Farris,Boris V. Merinov,Albert Bruix,Konstantin M. Neyman J. Chem. Phys. 160, 124706 (2024) Read the article → Excitons, optical spectra, and electronic properties of semiconducting Hf-based MXenes  Nilesh Kumar,Miroslav Kolos,Sitangshu Bhattacharya,František Karlický J. Chem. Phys. 160, 124707 (2024) Read the article → Two-state model of energy dissipation at metal surfaces  John C. Tully J. Chem. Phys. 160, 124708 (2024) Read the article → Structural and dynamical equilibrium properties of hard board-like particles in parallel confinement  Luca Tonti,Fabián A. García Daza,José Manuel Romero-Enrique,Alessandro Patti J. Chem. Phys. 160, 124903 (2024) Read the article → The lattice thermal conductivity of hafnia: The influence of high-order scatterings and phonon coherence    Xing Xiang,Hang Fan,Yanguang Zhou J. Appl. Phys. 135, 125102 (2024) Read the article → The origin of anomalous mass-dependence of thermal conductivity in Janus XBAlY (X = Se, S, Te; Y = S, Se, O; X ≠ Y) monolayers    Guotao Yuan,Yulou Ouyang,Rui Tan,Yongsheng Yao,Yujia Zeng,Zhenkun Tang,Zhongwei Zhang,Jie Chen J. Appl. Phys. 135, 125103 (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. 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