Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert April 2024 Quantum Chemistry MY SETTINGS > Theoretical study of electronic properties of graphene via density functional theory  I. Ramli,Sukarti AIP Conf. Proc. 2799, 020138 (2024) Read the article → Tuning the emission wavelength by varying the Sb composition in InGaAs/GaAsSb "W" quantum wells grown on GaAs (001) substrates  Zon,Tzu-Wei Lo,Zhen-Lun Li,Samatcha Vorathamrong,Chao-Chia Cheng,Chun-Nien Liu,Chun-Te Chiang,Li-Wei Hung,Ming-Sen Hsu,Wei-Sheng Liu,Jen-Inn Chyi,Charles W. Tu J. Vac. Sci. Technol. A 42, 032709 (2024) Read the article → A review on charged-particle transport modeling for laser direct-drive fusion    S. X. Hu,K. A. Nichols,N. R. Shaffer,B. Arnold,A. J. White,L. A. Collins,V. V. Karasiev,S. Zhang,V. N. Goncharov,R. C. Shah,D. I. Mihaylov,S. Jiang,Y. Ping Phys. Plasmas 31, 040501 (2024) Read the article → Multiplicity and limit of solutions for logarithmic Schrödinger equations on graphs  Mengqiu Shao,Yunyan Yang,Liang Zhao J. Math. Phys. 65, 041508 (2024) Read the article → Water wave interaction with ice-sheet of variable geometry in the presence of uniform current  Akshita Aggarwal (अक्षिता अग्रवाल),अक्षिता अग्रवाल,Koushik Kanti Barman (কৌশিক কান্তি বর্মন),কৌশিক কান্তি বর্মন,Subash Chandra Martha (सुबाष चंद्र मार्था),सुबाष चंद्र मार्था,Chia-Cheng Tsai (蔡加正),蔡加正 Physics of Fluids 36, 042108 (2024) Read the article → Parametrized ion-distribution model for extended x-ray absorption fine-structure analysis at high-energy-density conditions    D. A. Chin,P. M. Nilson,J. J. Ruby,G. Bunker,M. Ghosh,M. E. Signor,D. T. Bishel,E. A. Smith,F. Coppari,Y. Ping,J. R. Rygg,G. W. Collins Phys. Plasmas 31, 042708 (2024) Read the article → Relativistic R-matrix calculations for the photoionization of W61+ ions    Z. W. Wu,J. Q. Wang,Y. Li,Y. H. An,S. Fritzsche Phys. Plasmas 31, 043301 (2024) Read the article → Electron density measurements in low-pressure plasmas using cutoff probes and comparison with hairpin and Langmuir probes    Himanshu Mishra,Kostyantyn Tuharin,Zdeněk Turek,Milan Tichý,Pavel Kudrna Phys. Plasmas 31, 043510 (2024) Read the article → Experimental validation of the analytic model for the temporal decay of the density auto-correlation function in a strongly coupled dusty plasma    Ankit Dhaka,P. Bandyopadhyay,P. V. Subhash,A. Sen Phys. Plasmas 31, 043703 (2024) Read the article → Transport coefficients of warm dense matter from Kohn-Sham density functional theory    Cody A. Melton,Raymond C. Clay, III,Kyle R. Cochrane,Amanda Dumi,Thomas A. Gardiner,Meghan K. Lentz,Joshua P. Townsend Phys. Plasmas 31, 043903 (2024) Read the article → Reproducibility of real-time time-dependent density functional theory calculations of electronic stopping power in warm dense matter    Alina Kononov,Alexander J. White,Katarina A. Nichols,S. X. Hu,Andrew D. Baczewski Phys. Plasmas 31, 043904 (2024) Read the article → Role of range of interaction potential on structure and dynamics of a one-component system of particles interacting via Mie potential    Saumya Suvarna,Madhu Priya AIP Advances 14, 045030 (2024) Read the article → Physical interpretation on development and validation of the reaction routes of complex chemical kinetic model    Faisal Sultan,Rida Fatima,Muhammad Shoaib Ishaq,Gilbert Chambashi AIP Advances 14, 045225 (2024) Read the article → Thermodynamic properties of rhodium—A first principle study    Balaram Thakur,Xuejun Gong,Andrea Dal Corso AIP Advances 14, 045229 (2024) Read the article → Numerical investigation of core plate of pyramid-type lattice sandwich with resonant rings    Chengfei Li,Zhaobo Chen AIP Advances 14, 045319 (2024) Read the article → Quantitative Expression of the Modified Bragg's Law for Bragg resonances of water waves excited by five types of artificial bars  Yulong Ding,Huan-Wen Liu,Pengzhi Lin Physics of Fluids 36, 047130 (2024) Read the article → Two-photon absorption cross sections of pulsed entangled beams    Frank Schlawin J. Chem. Phys. 160, 144117 (2024) Read the article → Photodriven electron-transfer dynamics in a series of heteroleptic Cu(I)–anthraquinone dyads  Brian T. Phelan,Zhu-Lin Xie,Xiaolin Liu,Xiaosong Li,Karen L. Mulfort,Lin X. Chen J. Chem. Phys. 160, 144905 (2024) Read the article → First-principles calculations of defects and electron–phonon interactions: Seminal contributions of Audrius Alkauskas to the understanding of recombination processes    Xie Zhang,Mark E. Turiansky,Lukas Razinkovas,Marek Maciaszek,Peter Broqvist,Qimin Yan,John L. Lyons,Cyrus E. Dreyer,Darshana Wickramaratne,Ádám Gali,Alfredo Pasquarello,Chris G. Van de Walle J. Appl. Phys. 135, 150901 (2024) Read the article → On the lattice ground state of densely packed hard ellipses  S. Wagner,G. Kahl,R. Melnyk,A. Baumketner J. Chem. Phys. 160, 151101 (2024) Read the article → JEDI: A versatile code for strain analysis of molecular and periodic systems under deformation  Henry Wang,Sanna Benter,Wilke Dononelli,Tim Neudecker J. Chem. Phys. 160, 152501 (2024) Read the article → Magnetic proximity effect on the spin-valley coupling in two-dimensional Cr2Ge2Te6/2H-TMD van der Waals heterostructures    Yanzhe Zhao,He Huang,Zeyu Zhang,Liming Wang,Yanfei Wu,Chuang Liu,Jingyan Zhang,Xinqi Zheng,Shiming Zhou,Shouguo Wang J. Appl. Phys. 135, 153901 (2024) Read the article → Magnetic properties of Fe56Pd44−xGdx thin films    Mohamed Abdennour Sahari,Elena Sonia Olivetti,Alessandro Magni,Gianluca Fiore,Mokhtar Boudissa,Paola Tiberto,Saida Bahamida,Marco Coïsson J. Appl. Phys. 135, 153903 (2024) Read the article → Improving gas adsorption modeling for MOFs by local calibration of Hubbard U parameters    Yeongsu Cho,Heather J. Kulik J. Chem. Phys. 160, 154101 (2024) Read the article → Formulation of transition dipole gradients for non-adiabatic dynamics with polaritonic states  In Seong Lee,Michael Filatov,Seung Kyu Min J. Chem. Phys. 160, 154103 (2024) Read the article → Static versus dynamically polarizable environments within the many-body GW formalism  David Amblard,Xavier Blase,Ivan Duchemin J. Chem. Phys. 160, 154104 (2024) Read the article → Accurate diabatization based on combined-hyperbolic-inverse-power-representation: 1,2 2A′ states of  Yafu Guan,Qun Chen,António J. C. Varandas J. Chem. Phys. 160, 154105 (2024) Read the article → Global machine learning potentials for molecular crystals  Ivan Žugec,R. Matthias Geilhufe,Ivor Lončarić J. Chem. Phys. 160, 154106 (2024) Read the article → Exchange–correlation entropy from the generalized thermal adiabatic connection  Brittany P. Harding,Zachary Mauri,Vera W. Xie,Aurora Pribram-Jones J. Chem. Phys. 160, 154108 (2024) Read the article → Vibrational ADAPT-VQE: Critical points lead to problematic convergence  Marco Majland,Patrick Ettenhuber,Nikolaj Thomas Zinner,Ove Christiansen J. Chem. Phys. 160, 154109 (2024) Read the article → Enhancing torsional sampling using fully adaptive simulated tempering    Miroslav Suruzhon,Khaled Abdel-Maksoud,Michael S. Bodnarchuk,Antonella Ciancetta,Ian D. Wall,Jonathan W. Essex J. Chem. Phys. 160, 154110 (2024) Read the article → PigmentHunter: A point-and-click application for automated chlorophyll-protein simulations  S. Ahad,C. Lin,M. Reppert J. Chem. Phys. 160, 154111 (2024) Read the article → Tunneling splittings using modified WKB method in Cartesian coordinates: The test case of vinyl radical  Mihael Eraković,Marko T. Cvitaš J. Chem. Phys. 160, 154112 (2024) Read the article → The photochemistry of Rydberg-excited cyclobutanone: Photoinduced processes and ground state dynamics    J. Eng,C. D. Rankine,T. J. Penfold J. Chem. Phys. 160, 154301 (2024) Read the article → Ultrafast restricted intramolecular rotation in molecules with aggregation induced emission  Xiao Hu,Dongdong Wang,Yanmei Wang,Ye Wang,Song Zhang J. Chem. Phys. 160, 154302 (2024) Read the article → Unlocking a new hydrogen-bonding marker: C–O bond shortening in vicinal diols revealed by rotational spectroscopy  Jiarui Ma,Aran Insausti,Mohamad H. Al-Jabiri,Colton D. Carlson,Wolfgang Jäger,Yunjie Xu J. Chem. Phys. 160, 154304 (2024) Read the article → Experimental study of rotational relaxation for D2(1,12) in collisions with N2  Lin Mao,Jing Liu,Nurali Habibulla,Yongbao Qiu J. Chem. Phys. 160, 154305 (2024) Read the article → Prediction Challenge: Simulating Rydberg photoexcited cyclobutanone with surface hopping dynamics based on different electronic structure methods  Saikat Mukherjee,Rafael S. Mattos,Josene M. Toldo,Hans Lischka,Mario Barbatti J. Chem. Phys. 160, 154306 (2024) Read the article → Tin-oxo nanoclusters for extreme ultraviolet photoresists: Effects of ligands, counterions, and doping  Tingli Du,Xiaowei Yang,Yanyan Zhao,Pingping Han,Jijun Zhao,Si Zhou J. Chem. Phys. 160, 154307 (2024) Read the article → Revisiting fulgide photochromism: Mechanistic decoding and electron transport from computational exploration  Biman Medhi,Upasana Nath,Manabendra Sarma J. Chem. Phys. 160, 154308 (2024) Read the article → Range and sensitivity of 17O nuclear spin-lattice relaxation as a probe of aqueous electrolyte dynamics  Chengtong Zhang,Alexej Jerschow J. Chem. Phys. 160, 154501 (2024) Read the article → Multiscale modeling of CO2 capture in dicationic ionic liquids: Evaluating the influence of hydroxyl groups using DFT-IR, COSMO-RS, and MD simulation methods  Mehrangiz Torkzadeh,Majid Moosavi J. Chem. Phys. 160, 154502 (2024) Read the article → Using the Zeno line to assess and refine molecular models    Thomas Paterson,Marcus N. Bannerman,Leo Lue J. Chem. Phys. 160, 154503 (2024) Read the article → Unraveling thermodynamic anomalies of water: A molecular simulation approach to probe the two-state theory with atomistic and coarse-grained water models  Aswin V. Muthachikavil,Gang Sun,Baoliang Peng,Hajime Tanaka,Georgios M. Kontogeorgis,Xiaodong Liang J. Chem. Phys. 160, 154505 (2024) Read the article → Magnetically driven molecular orientational ordering in plastic crystals: The case of d-camphor  Miao Miao Zhao (赵苗苗),赵苗苗,Na Du (杜娜),杜娜,Yu Ying Zhu (朱语盈),朱语盈,Fei Yen (晏飛翔),晏飛翔 J. Chem. Phys. 160, 154506 (2024) Read the article → Pattern dynamics of density and velocity fields in segregation of fluid mixtures  Prasenjit Das,Awadhesh Kumar Dubey,Sanjay Puri J. Chem. Phys. 160, 154507 (2024) Read the article → Potential energy landscape of a flexible water model: Equation of state, configurational entropy, and Adam–Gibbs relationship  Ali Eltareb,Gustavo E. Lopez,Nicolas Giovambattista J. Chem. Phys. 160, 154510 (2024) Read the article → Confined and spontaneously transformed oxidation structures due to the intrinsic heterogeneous surface morphology of C3N monolayer  Wenjin Luo,Liang Zhao,Zhijing Huang,Junqing Ni,Yusong Tu J. Chem. Phys. 160, 154701 (2024) Read the article → Thermodynamics of reversible hydrogen storage: Does alkoxy-substitution of naphthalene yield functional advantages for LOHC systems?  Sergey P. Verevkin,Artemiy A. Samarov,Sergey V. Vostrikov J. Chem. Phys. 160, 154709 (2024) Read the article → Kinetics of dissociative congruent evaporation based on the transition state theory    Shiori Inada,Tetsuya Hama,Shogo Tachibana J. Chem. Phys. 160, 154710 (2024) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 AIP Publishing. 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