Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert November 2022 Quantum Chemistry MY SETTINGS > Non-affine motion and selection of slip coefficient in constitutive modeling of polymeric solutions using a mixed derivative  D. Nieto Simavilla, P. Español, and M. Ellero Journal of Rheology 67, 253 (2023) Read the article → A theoretical study of perovskite-type lithium hydride: Chemical bonding change combined with lithium fluctuation  Taku Onishi AIP Conference Proceedings 2611, 020002 (2022) Read the article → Intermolecular interaction and molecular dynamics study of carboxymethyl Chitosan… Vitamin C molecular complex for understanding encapsulation and kinetics-controlled released mechanism  Cholifatul Jannah, Dwi Hudiyanti, Vivitri Dewi Prasasty, and Parsaoran Siahaan AIP Conference Proceedings 2553, 020002 (2022) Read the article → What electron densities and their changes tell us about intermolecular interactions  Hajime Torii AIP Conference Proceedings 2611, 020003 (2022) Read the article → Theoretical study of the receptor-binding domain of spike protein of SARS-CoV-2 by canonical molecular orbital calculation  Toshiyuki Hirano, and Fumitoshi Sato AIP Conference Proceedings 2611, 020005 (2022) Read the article → Effect of N343 glycosylation and N501Y mutation on the SARS-CoV-2 spike protein: Modeling and MD Simulations  Takefumi Yamashita, Takashi Mitsui, Kohei Sasaki, Mitsuhito Wada, Azuma Matsuura, and Nozomu Kamiya AIP Conference Proceedings 2611, 020008 (2022) Read the article → Binding pose prediction of a drug candidate, cepharanthine, targeting the SARS-Cov-2 spike protein using large-scale MD simulations  Takashi Mitsui, Mitsuhito Wada, Nozomu Kamiya, Azuma Matsuura, and Takefumi Yamashita AIP Conference Proceedings 2611, 020009 (2022) Read the article → Exploring the potential energy surface of interacting pairs of Ag dimers  Concetta Caglioti, Lorenzo Monarca, Chiara Pennetta, Francesco Ragonese, Federico Palazzetti, and Bernard Fioretti AIP Conference Proceedings 2611, 020012 (2022) Read the article → Classification of large biomolecular structures by mapping of shape and deformation parameters  Andrea Lombardi AIP Conference Proceedings 2611, 020013 (2022) Read the article → An exchange-based diagnostic for static correlation  Jan M. L. Martin, Golokesh Santra,, and Emmanouil Semidalas AIP Conference Proceedings 2611, 020014 (2022) Read the article → Does GLPT2 offer any actual benefit over conventional HF-MP2 in the context of double-hybrid density functionals?  Golokesh Santra, and Jan M. L. Martin AIP Conference Proceedings 2611, 020015 (2022) Read the article → S66 noncovalent interactions benchmark re-examined: Composite localized coupled cluster approaches  Emmanouil Semidalas, Golokesh Santra, Nisha Mehta, and Jan M. L. Martin AIP Conference Proceedings 2611, 020016 (2022) Read the article → Basis set validation of sodium dodecyl benzene sulfonate based on infrared spectrum using Ab initio method  Ponco Iswanto, Eva Vaulina Yulistia Delsy, Ely Setiawan, and Fani Octaviani AIP Conference Proceedings 2553, 020027 (2022) Read the article → Synthesis of ZnO nanoparticles by polyol and co-precipitation method and the application for photoesterification of candlenut oil under UV-LED irradiation  Anisun Zakiyah, Riki Subagyo, Yuly Kusumawati, and Hendro Juwono AIP Conference Proceedings 2553, 020030 (2022) Read the article → The effect of temperature on interaction and dynamical study of protease inhibitors as a SARS-CoV-2 potential drug  Ayu Octa Damayanti, Mukhammad Asy'ari, Vivitri Dewi Prasasty, and Parsaoran Siahaan AIP Conference Proceedings 2553, 020031 (2022) Read the article → Molecular docking approach for prediction of enantioseparation of miconazole using cyclodextrin derivatives as chiral selector  Dadan Hermawan, Ainaya Halwa Lathufa, Cacu, Ponco Iswanto, Uyi Sulaeman, and Hassan Y. Aboul-Enein AIP Conference Proceedings 2553, 020046 (2022) Read the article → Practical guide on chemometrics/informatics in x-ray photoelectron spectroscopy (XPS). II. Example applications of multiple methods to the degradation of cellulose and tartaric acid    Tahereh G. Avval, Hyrum Haack, Neal Gallagher, David Morgan, Pascal Bargiela, Neal Fairley, Vincent Fernandez, and Matthew R. Linford Journal of Vacuum Science & Technology A 40, 063205 (2022) Read the article → Practical guide on chemometrics/informatics in x-ray photoelectron spectroscopy (XPS). I. Introduction to methods useful for large or complex datasets    Tahereh G. Avval, Neal Gallagher, David Morgan, Pascal Bargiela, Neal Fairley, Vincent Fernandez, and Matthew R. Linford Journal of Vacuum Science & Technology A 40, 063206 (2022) Read the article → Atomic mechanisms of self-diffusion in amorphous silicon    Matthias Posselt, Hartmut Bracht, Mahdi Ghorbani-Asl, and Drazen Radić AIP Advances 12, 115325 (2022) Read the article → Perspective on optimal strategies of building cluster expansion models for configurationally disordered materials    Jun-Zhong Xie, Xu-Yuan Zhou, and Hong Jiang J. Chem. Phys. 157, 200901 (2022) Read the article → A unique piezolyte mechanism of TMAO: Hydrophobic interactions under extreme pressure conditions    Angelina Folberth, and Nico F. A. van der Vegt J. Chem. Phys. 157, 201101 (2022) Read the article → Control of emission diffraction angles and laser threshold in mixed-order sampled distributed feedback laser with organic gain media  H. Park, S. Alasvand Yazdani, F. Bencheikh, R. Komatsu, S. Yokoyama, T. Kamiya, and C. Adachi Journal of Applied Physics 132, 203101 (2022) Read the article → Theoretical prediction of two-dimensional WSi2N4 materials for photocatalytic water splitting  Qi Zhou, Jun-Liang Chen, XiaoYang Wang, Ji-Sheng Liang, Zhe Xu, Ping Wang, Yun-Tiao Liao, Ying Peng, and Lei Miao Journal of Applied Physics 132, 203102 (2022) Read the article → Tailoring of the Gd–Y–Lu ratio in quintuple (Gd, Lu, Y)3Al2Ga3O12:Ce ceramics for better scintillation properties  D. Kuznetsova, V. Dubov, A. Bondarev, G. Dosovitskiy, V. Mechinsky, V. Retivov, O. Kucherov, R. Saifutyarov, and M. Korzhik Journal of Applied Physics 132, 203104 (2022) Read the article → A reaction mechanism for plasma electrolysis of AgNO3 forming silver nanoclusters and nanoparticles  Astrid L. Raisanen, Chelsea M. Mueller, Subhajyoti Chaudhuri, George C. Schatz, and Mark J. Kushner Journal of Applied Physics 132, 203302 (2022) Read the article → Magnetic and transport exchange bias after zero-field cooling in a spin glass  Pei Liu, Bing Lv, Yongzuo Wang, Yu Miao, Peng Chen, Jinli Yao, Cunxu Gao, and Fucheng Yu Journal of Applied Physics 132, 203902 (2022) Read the article → Pushing the limits: Efficient wavefunction methods for excited states in complex systems using frozen-density embedding  Robert S. Treß, Jing Liu, Christof Hättig, and Sebastian Höfener J. Chem. Phys. 157, 204101 (2022) Read the article → Current density functional framework for spin–orbit coupling    Christof Holzer, Yannick J. Franzke, and Ansgar Pausch J. Chem. Phys. 157, 204102 (2022) Read the article → Influence of the N-representability conditions on the variational determination of two-electron reduced density matrices for ground and excited N-electron states in the doubly occupied configuration interaction space    Dario A. Corvalan, Ofelia B. Oña, Diego R. Alcoba, Alicia Torre, Luis Lain, and Gustavo E. Massaccesi J. Chem. Phys. 157, 204103 (2022) Read the article → Reference interaction site model self-consistent field with constrained spatial electron density approach for nuclear magnetic shielding in solution  Kosuke Imamura, Daisuke Yokogawa, Masahiro Higashi, and Hirofumi Sato J. Chem. Phys. 157, 204105 (2022) Read the article → A low-cost four-component relativistic equation of motion coupled cluster method based on frozen natural spinors: Theory, implementation, and benchmark  Kshitijkumar Surjuse, Somesh Chamoli, Malaya K. Nayak, and Achintya Kumar Dutta J. Chem. Phys. 157, 204106 (2022) Read the article → Multiplicative potentials for kinetic energy and exact exchange  Yan Oueis, and Viktor N. Staroverov J. Chem. Phys. 157, 204107 (2022) Read the article → Binary salt structure classification with convolutional neural networks: Application to crystal nucleation and melting point calculations  H. O. Scheiber, and G. N. Patey J. Chem. Phys. 157, 204108 (2022) Read the article → Generalized nonorthogonal matrix elements. II: Extension to arbitrary excitations    Hugh G. A. Burton J. Chem. Phys. 157, 204109 (2022) Read the article → 2D rare-earth metal carbides (MXenes) Mo2NdC2T2 electronic structure and magnetic properties: A DFT + U study  Shukai Yao, Babak Anasori, and Alejandro Strachan Journal of Applied Physics 132, 204301 (2022) Read the article → On the photorelease of nitric oxide by nitrobenzene derivatives: A CASPT2//CASSCF model  Angelo Giussani, and Graham A. Worth J. Chem. Phys. 157, 204301 (2022) Read the article → Wavepacket dynamics of the excited (S1) state of 2,5-difluoroaniline by accidental resonance with the Rydberg states  Jie Wei, Ling Cao, Xinli Song, Yanmei Wang, Song Zhang, and Bing Zhang J. Chem. Phys. 157, 204302 (2022) Read the article → Excitation-dependent photoluminescence intensity of monolayer MoS2: Role of heat-dissipating area and phonon-assisted exciton scattering  C. Abinash Bhuyan, Kishore K. Madapu, and Sandip Dhara Journal of Applied Physics 132, 204303 (2022) Read the article → Spectra of CO2-Rg2 and CO2-Rg-He trimers (Rg = Ne, Ar, Kr, and Xe): Intermolecular CO2 rock, vibrational shifts and three-body effects  A. J. Barclay, A. R. W. McKellar, and N. Moazzen-Ahmadi J. Chem. Phys. 157, 204303 (2022) Read the article → Elucidation of vibronic structure and dynamics of first eight excited electronic states of pentafluorobenzene  Arun Kumar Kanakati, Vadala Jhansi Rani, Rudraditya Sarkar, and S. Mahapatra J. Chem. Phys. 157, 204304 (2022) Read the article → Spectroscopic signatures of states in the continuum characterized by a joint experimental and theoretical study of pyrrole  Madhubani Mukherjee, T. P. Ragesh Kumar, Miloš Ranković, Pamir Nag, Juraj Fedor, and Anna I. Krylov J. Chem. Phys. 157, 204305 (2022) Read the article → Spectroscopic detection of the stannylidene (H2C=Sn and D2C=Sn) molecule in the gas phase  Tony C. Smith, Mohammed Gharaibeh, and Dennis J. Clouthier J. Chem. Phys. 157, 204306 (2022) Read the article → The effect of intra-molecular bonds on the liquid–liquid critical point in modified-WAC models  E. Lascaris J. Chem. Phys. 157, 204501 (2022) Read the article → Dimensionality reduction of local structure in glassy binary mixtures  Daniele Coslovich, Robert L. Jack, and Joris Paret J. Chem. Phys. 157, 204503 (2022) Read the article → Differentiable quantum chemistry with PySCF for molecules and materials at the mean-field level and beyond  Xing Zhang, and Garnet Kin-Lic Chan J. Chem. Phys. 157, 204801 (2022) Read the article → Improved opto-electro-mechanical properties of Cs2TeBr6 double perovskite by Ge doping  Jiahao Li, Guoqing Zou, Liping Sun, and Jing Chang Journal of Applied Physics 132, 205101 (2022) Read the article → The electrostatic potential inside and around α-lactalbumin: Fluctuations and mean-field models  Paola B. Torres, Pablo M. Blanco, Josep L. Garcés, and Claudio F. Narambuena J. Chem. Phys. 157, 205101 (2022) Read the article → Spectroscopic study of nitrogen incorporation in Ge, Sb, and Te elemental systems: A step toward the understanding of nitrogen effect in phase-change materials  L. Prazakova, E. Nolot, E. Martinez, D. Rouchon, N. Rochat, C. Sabbione, J. Li, D. Eichert, G. Pepponi, M. Bernard, and G. Navarro Journal of Applied Physics 132, 205102 (2022) Read the article → Negative Poisson's ratio effect of P2/m phosphine  Chunli Zhou, Lingling Bai, Yifan Gao, Xiao Liang, Jiaying Sun, Shaohua Yang, Minru Wen, Fugen Wu, and Huafeng Dong Journal of Applied Physics 132, 205106 (2022) Read the article → Nanodroplet impacts on hydrophobic/superhydrophobic surfaces with point textures  Ning-Ning Han, Shu-Wen Wang, Bao-Min Sun, and Xin He Journal of Applied Physics 132, 205302 (2022) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2022 AIP Publishing. 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