Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert September 2023 Quantum Chemistry MY SETTINGS > Treating disorder in introductory solid state physics  Dunkan Martínez,Yuriko Baba,Francisco Domínguez-Adame Am. J. Phys. 91, 812–818 (2023) Read the article → On numerical solutions of the time-dependent Schrödinger equation  Wytse van Dijk Am. J. Phys. 91, 826–839 (2023) Read the article → The optical and electronic properties of DHI monomer of eumelanin doped with transition metals(TMs) based on LSDA approximation in DFT theory  Nawal Madkhali AIP Conf. Proc. 2872, 020012 (2023) Read the article → Study of petrophysical properties of a Yamama reservoir in Southern Iraqi oil field  Mohammed Hussein Mahmood,Dhifaf Jaafar Sadeq AIP Conf. Proc. 2839, 020030 (2023) Read the article → Quantum chemical modeling of atmospheric molecular clusters involving inorganic acids and methanesulfonic acid  M. Engsvang,H. Wu,Y. Knattrup,J. Kubečka,A. Buchgraitz Jensen,J. Elm Chem. Phys. Rev. 4, 031311 (2023) Read the article → Effect of solar proton events on the electron density of the ionosphere for different altitudes  Sura I. Gburi,Najat M. R. AL-Ubaidi AIP Conf. Proc. 2839, 050009 (2023) Read the article → Investigating transition density distribution by particle-particle and hole-hole using random phase approximation  Akram M. Ali,Enas A. Jadaan AIP Conf. Proc. 2839, 050011 (2023) Read the article → Thermochemical and spectral properties of adenosine (Mono, Di, Tri phosphate) by DFT  Hussein Neama Najeeb,Khalid Mahdi Jasim,Riyadh T. Hussein,Hassan A. Majeed AIP Conf. Proc. 2839, 050013 (2023) Read the article → Preparing and studying some physical properties of TiO2-PVA hybrid nanocomposite material for possible environmental applications  Mustafa Kadhim Salman,Mustafa Mohammed Karhib,Kahtan A. Mohammed,M. H. Mezher,Saad Abbas Jasim,Ali Jawad AlRubaie AIP Conf. Proc. 2839, 050014 (2023) Read the article → Solid-source metal-organic MBE for elemental Ir and Ru films  Sreejith Nair,Kyle Noordhoek,Dooyong Lee,Christopher J. Bartel,Bharat Jalan J. Vac. Sci. Technol. A 41, 062701 (2023) Read the article → Investigation of tetrakis(ethylmethylamido)hafnium adsorption mechanism in initial growth of atomic layer deposited-HfO2 thin films on H-/OH-terminated Si (100) surfaces  Jihye Park,Minji Jeong,Young Joon Cho,Kyung Joong Kim,Truong Ba Tai,Hyeyoung Shin,Jong Chul Lim,Hyo Sik Chang J. Vac. Sci. Technol. B 41, 062801 (2023) Read the article → Tensor representation of quadrupole expansion for softened potentials in N-body simulations  Eraldo Pereira Marinho AIP Conf. Proc. 2872, 070001 (2023) Read the article → Rapid transition of beta barrel from arbitrary strands: A molecular dynamics observation  Saravana Prakash Thirumuruganandham AIP Conf. Proc. 2872, 090003 (2023) Read the article → First principles study of Bi2Fe4O9 in the hybrid HSE06 approach  Deimer Gómez-Mejía,Omar Jiménez-Sandoval,Daniel Olguín AIP Conf. Proc. 2872, 090005 (2023) Read the article → On the calculation of correlation functions for organic solvents: Comparison of RISM and MD approaches  Vladislav Egorov AIP Conf. Proc. 2872, 090006 (2023) Read the article → Electronic and optical properties of boron-containing GaN alloys: The role of boron atom clustering    Cara-Lena Nies,Thomas P. Sheerin,Stefan Schulz APL Mater. 11, 091119 (2023) Read the article → Centrifugal-electrostatic confinement fusion  C. A. Ordonez,D. L. Weathers Phys. Plasmas 30, 092111 (2023) Read the article → Conjugate variables approach to mixed q-Araki–Woods algebras: Factoriality and non-injectivity  Manish Kumar J. Math. Phys. 64, 093506 (2023) Read the article → Arbitrarily accurate, nonparametric coarse graining with Markov renewal processes and the Mori–Zwanzig formulation    David Aristoff,Mats Johnson,Danny Perez AIP Advances 13, 095131 (2023) Read the article → Microstructure characterization of electric field assisted sintering (EFAS) sintered metallic and ceramic materials using local thermal diffusivity measurement    Zilong Hua,Patrick Merighe,Jorgen Rufner,Arin Preston,Robert Schley,Yuzhou Wang,Spencer Doran,David Hurley AIP Advances 13, 095220 (2023) Read the article → First-principles calculation of phase stability and elastic properties of CrxMoNbTiV refractory high-entropy alloys    Weihe Shi,Lin Chen,Liuqing Liang,Bin Gu,Tucai Yang,Alin Cao,Degui Li,Jinhe Zhao,Hongxi Liu AIP Advances 13, 095222 (2023) Read the article → Molecular docking studies of 4-nitromonosubstituted chalcone derivatives as cyclooxygenase-2 (COX-2) inhibitors  Danilo L. Ariza-Rua,Edisson Chavarro-Mesa,Yamil Ballestas-Casallas,Juan Rebollo-Perez,Wilson Maldonado-Rojas AIP Conf. Proc. 2872, 120021 (2023) Read the article → How to train a neural network potential  Alea Miako Tokita,Jörg Behler J. Chem. Phys. 159, 121501 (2023) Read the article → Control of band polarity in two-dimensional VX2 (X = S, Se, and Te)  Xuening Wang,Ju Chen,Hongli Chen,Yipeng An,Shi-Jing Gong J. Appl. Phys. 134, 123904 (2023) Read the article → 14N Hyperfine and nuclear interactions of axial and basal NV centers in 4H-SiC: A high frequency (94 GHz) ENDOR study  F. F. Murzakhanov,M. A. Sadovnikova,G. V. Mamin,S. S. Nagalyuk,H. J. von Bardeleben,W. G. Schmidt,T. Biktagirov,U. Gerstmann,V. A. Soltamov J. Appl. Phys. 134, 123906 (2023) Read the article → Fragment-based models for dissociation of strong acids in water: Electrostatic embedding minimizes the dependence on the fragmentation schemes  Vikrant Tripathy,Krishnan Raghavachari J. Chem. Phys. 159, 124106 (2023) Read the article → Determination of electronic excitation energies within the doubly occupied configuration interaction space by means of the Hermitian operator method  Adán Garros,Diego R. Alcoba,Pablo Capuzzi,Luis Lain,Alicia Torre,Ofelia B. Oña,Jorge Dukelsky J. Chem. Phys. 159, 124107 (2023) Read the article → Quantitative performance analysis and comparison of optimal-continuum Gaussian basis sets for high-harmonic generation spectra  C. Morassut,E. Coccia,E. Luppi J. Chem. Phys. 159, 124108 (2023) Read the article → A new generation of non-diagonal, renormalized self-energies for calculation of electron removal energies  Ernest Opoku,Filip Pawłowski,J. V. Ortiz J. Chem. Phys. 159, 124109 (2023) Read the article → Nonadiabatic simulations of photoisomerization and dissociation in ethylene using ab initio classical trajectories  K. Miyazaki,N. Ananth J. Chem. Phys. 159, 124110 (2023) Read the article → Investigating the accuracy of density functional methods for molecules in electric fields  Tarek Scheele,Tim Neudecker J. Chem. Phys. 159, 124111 (2023) Read the article → Connection between nuclear and electronic Fukui functions beyond frontier molecular orbitals  Javier Oller,Pablo Jaque J. Chem. Phys. 159, 124112 (2023) Read the article → Electron density-based protocol to recover the interacting quantum atoms components of intermolecular binding energy  Aleksei A. Anisimov,Ivan V. Ananyev J. Chem. Phys. 159, 124113 (2023) Read the article → Neural network learned Pauli potential for the advancement of orbital-free density functional theory  Aparna Gangwar,Satya S. Bulusu,Arup Banerjee J. Chem. Phys. 159, 124114 (2023) Read the article → Eliminating finite-size effects on the calculation of x-ray scattering from molecular dynamics simulations  A. O. Dohn,V. Markmann,A. Nimmrich,K. Haldrup,K. B. Møller,M. M. Nielsen J. Chem. Phys. 159, 124115 (2023) Read the article → Classification of the HCN isomerization reaction dynamics in Ar buffer gas via machine learning  Takefumi Yamashita,Naoaki Miyamura,Shinnosuke Kawai J. Chem. Phys. 159, 124116 (2023) Read the article → Meta-generalized gradient approximations in time dependent generalized Kohn–Sham theory: Importance of the current density correction  Rian Richter,Thilo Aschebrock,Ingo Schelter,Stephan Kümmel J. Chem. Phys. 159, 124117 (2023) Read the article → Orbital-free QM/MM simulation combined with a theory of solutions  Hideaki Takahashi J. Chem. Phys. 159, 124118 (2023) Read the article → Nuclear induction lineshape modeling via hybrid SDE and MD approach  Mohamad Niknam,Louis-S. Bouchard J. Chem. Phys. 159, 124201 (2023) Read the article → Flexibility and anisotropy of MX3 (M = Zr, Hf; X = S, Se): New semiconductors with high photovoltaic performance  Qiyi Zhao,Yani Ren,Lu Li,Chuan He,Junling Che,Rongkai Jia,Yonggang Xu,Lipeng Zhu,Xinlong Xu J. Appl. Phys. 134, 124302 (2023) Read the article → Excited-state van der Waals potential energy surfaces for the NO A2Σ+ + CO2 collision complex    Luca Craciunescu,Eirik M. Liane,Adam Kirrander,Martin J. Paterson J. Chem. Phys. 159, 124303 (2023) Read the article → Channeling the exchanges of eg electrons by Co-implantation for magnetism enhancement in CrI3 monolayer  Jinlin Xu,Xiaokun Huang,Yunying Mo,Xin Nie,Chao Chen,Xiangping Jiang,Jun-Ming Liu J. Appl. Phys. 134, 124304 (2023) Read the article → Synthesis mechanism of four metallic Cyclo-N5− energetic materials: A theoretical Perspective  Xiang Li,Yao Long,Chong Zhang,Chengguo Sun,Bingcheng Hu,Lei Qin,Jun Chen J. Chem. Phys. 159, 124305 (2023) Read the article → Rotational energy transfer in the collision of N2O with He atom  Hanwei Yang,Xinyang Liu,Yuqian Liu,Mohan Xu,Zheng Li J. Chem. Phys. 159, 124306 (2023) Read the article → The CN(X 2Σ+) + C2H6 reaction: Dynamics study based on an analytical full-dimensional potential energy surface  Joaquin Espinosa-Garcia,Cipriano Rangel J. Chem. Phys. 159, 124307 (2023) Read the article → Supercooled solutions of sodium perchlorate in TIP4P/2005 water: The effect of martian solutes on thermodynamics and structure  P. La Francesca,P. Gallo J. Chem. Phys. 159, 124501 (2023) Read the article → First-principles molten salt phase diagrams through thermodynamic integration  Tanooj Shah,Kamron Fazel,Jie Lian,Liping Huang,Yunfeng Shi,Ravishankar Sundararaman J. Chem. Phys. 159, 124502 (2023) Read the article → Bandgaps of long-period polytypes of IV, IV-IV, and III-V semiconductors estimated with an Ising-type additivity model  Raghunathan Ramakrishnan,Shruti Jain J. Chem. Phys. 159, 124702 (2023) Read the article → Python toolkit for creating machine learning interatomic potentials and related atomistic simulation workflows    Elena Gelžinytė,Simon Wengert,Tamás K. Stenczel,Hendrik H. Heenen,Karsten Reuter,Gábor Csányi,Noam Bernstein J. Chem. Phys. 159, 124801 (2023) Read the article → Theoretical investigation of magnetic and thermal properties in Dy1−xScxNi2 series  P. C. M. Clemente,J. M. N. da Silva,R. S. De Oliveira,B. P. Alho,E. P. Nóbrega,V. S. R. de Sousa,P. J. von Ranke,P. O. Ribeiro J. Appl. Phys. 134, 125103 (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. 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