Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert April 2024 Quantum Chemistry MY SETTINGS > Antiviral activity of hydrazone derivatives based benzohydrazide/2-thiohydantoin analogs against HPV-18 (Human papillomavirus) : In silico study  Syafri Izzat Abidiy,Triyanda Gunawan,Yusuf Syahril Alam,Arif Fadlan,Adi Setyo Purnomo,Fahimah Martak,Pratiwi Pudjiastuti,Syukri Arief AIP Conf. Proc. 3071, 020015 (2024) Read the article → Size effects on the electronic and vibrational properties of MgO wurtzoids: A density functional theory study  Ahmed K. Sameer,Mohammed N. Jasim AIP Conf. Proc. 3079, 020028 (2024) Read the article → Ab initio study of electrical and thermal properties of dithino-naphtridine isomer for meta-meta linking  Majed A. Fakhri,Najat A. Dahham,Alaa A. Al-Jobory AIP Conf. Proc. 3079, 020030 (2024) Read the article → 3-hydroxy-3-(1H-indol-3-yl)-5-nitrooxindole and derivative  Arif Fadlan,Nila Huda,First Ambar Wati,Nur Pasca Aijijiyah,Azminah Azminah,Mardi Santoso AIP Conf. Proc. 3071, 020039 (2024) Read the article → Lipid-related ion suppression on the herbicide atrazine in earthworm samples in ToF-SIMS and matrix-assisted laser desorption ionization mass spectrometry imaging and the role of gas-phase basicity    Timo Weintraut,Sven Heiles,Dennis Gerbig,Anja Henss,Johannes Junck,Rolf-Alexander Düring,Marcus Rohnke Biointerphases 19, 021003 (2024) Read the article → Watching a signaling protein function: What has been learned over four decades of time-resolved studies of photoactive yellow protein    Friedrich Schotte,Hyun Sun Cho,Fred Dyda,Philip Anfinrud Struct. Dyn. 11, 021303 (2024) Read the article → What we talk about when we talk about breaking scaling relations  Federico Calle-Vallejo Appl. Phys. Rev. 11, 021305 (2024) Read the article → Exploring solvation structure and transport behavior for rational design of advanced electrolytes for next generation of lithium batteries  Xiaozhao Liu,Volodymyr Koverga,Hoai T. Nguyen,Anh T. Ngo,Tao Li Appl. Phys. Rev. 11, 021307 (2024) Read the article → Charge-transfer hyperbolic polaritons in α-MoO3/graphene heterostructures  J. Shen,M. Chen,V. Korostelev,H. Kim,P. Fathi-Hafshejani,M. Mahjouri-Samani,K. Klyukin,G.-H. Lee,S. Dai Appl. Phys. Rev. 11, 021409 (2024) Read the article → Classical and quantum light-induced non-adiabaticity in molecular systems  Csaba Fábri,András Csehi,Gábor J. Halász,Lorenz S. Cederbaum,Ágnes Vibók AVS Quantum Sci. 6, 023501 (2024) Read the article → Applications of quantum circuit learning model using particle-number-conserving state on quantum chemical calculations    Y. Nishida,F. Aiga APL Quantum 1, 026102 (2024) Read the article → Determining effects of doping lithium nickel oxide with tungsten using Compton scattering    Veenavee Nipunika Kothalawala,Kosuke Suzuki,Xin Li,Bernardo Barbiellini,Johannes Nokelainen,Ilja Makkonen,Rafael Ferragut,Pekka Tynjälä,Petteri Laine,Juho Välikangas,Tao Hu,Ulla Lassi,Kodai Takano,Naruki Tsuji,Yosuke Amada,Assa Aravindh Sasikala Devi,Matti Alatalo,Yoshiharu Sakurai,Hiroshi Sakurai,Mohammad Babar,Venkatasubramanian Vishwanathan,Hasnain Hafiz,Arun Bansil APL Energy 2, 026102 (2024) Read the article → Multivariate Gaussian process surrogates for predicting basic structural parameters of refractory non-dilute random alloys    Cesar Ruiz,Anshu Raj,Shuozhi Xu APL Mach. Learn. 2, 026107 (2024) Read the article → Molecular docking and ADMET screening of five areca nut compounds against monoamine oxidase-A  Riryn Novianty,Yuharmen Yuharmen,Nery Sofiyanti AIP Conf. Proc. 3095, 030002 (2024) Read the article → Enhancing ion transport in pressure-driven nanofluidic systems for energy harvesting  Le Zhou,Dachuang Shi,Chengxin Gong,Yanguang Zhou,Jinsong Chen,Zhigang Li Physics of Fluids 36, 042012 (2024) Read the article → Optical and transport properties of plasma mixtures from ab initio molecular dynamics    Alexander J. White,Galen T. Craven,Vidushi Sharma,Lee A. Collins Phys. Plasmas 31, 042706 (2024) Read the article → A deep learning approach to classifying flow-induced vibration response regimes of an elliptical cylinder    Jonathan C. C. Lo,Mark C. Thompson,Kerry Hourigan,Jisheng Zhao Physics of Fluids 36, 044110 (2024) Read the article → First-principles calculation of phase transitions and mechanical properties of (CoCrNi)100−xAlx (0 ≤ x ≤ 28 at. %) high-entropy alloys    Leilei Li,Shangyu Zhai AIP Advances 14, 045020 (2024) Read the article → Surface free energy calculation of the solid–fluid interfaces from molecular simulation    Aziz Ghoufi AIP Advances 14, 045116 (2024) Read the article → Thermoelectric properties of lead-free anti-perovskites X3BN (B = Bi, Sb, X = Mg, Ca, Sr): A theoretical study based on first-principles calculations and machine learning interatomic potential    Tao Hu,Yanxiao Hu,Wenqiu Shang,Li Li,Chunbao Feng,Ping Zhou,Dengfeng Li AIP Advances 14, 045119 (2024) Read the article → Design and fabrication of a novel all-quartz resonant pressure sensor with continuously variable section of DETF    Dongxiang Han,Shenfang Yuan,Congwei Feng,Ting Yang,Jian Yang AIP Advances 14, 045217 (2024) Read the article → Electron scattering beyond the independent atom model: Quantum fluctuation of the Coulomb potential  Keke Chen,Jie Yang J. Chem. Phys. 160, 140901 (2024) Read the article → Finding the differences: Classical nucleation perspective on homogeneous melting and freezing of hard spheres  Willem Gispen,Marjolein Dijkstra J. Chem. Phys. 160, 141102 (2024) Read the article → Massively scalable workflows for quantum chemistry:  Colton B. Hicks,Todd J. Martinez J. Chem. Phys. 160, 142501 (2024) Read the article → A spin-injected ferroelectric tunnel junction based on spin-dependent screening theory    Xingwen Zheng,Xi Zuo,Yuzhen Liu,Chuanhui Chen,Bin Cui,Shusheng Xu J. Appl. Phys. 135, 144101 (2024) Read the article → Time-dependent density functional theory with the orthogonal projector augmented wave method  Minh Nguyen,Tim Duong,Daniel Neuhauser J. Chem. Phys. 160, 144101 (2024) Read the article → Time-dependent electron transfer and energy dissipation in condensed media  Elvis F. Arguelles,Osamu Sugino J. Chem. Phys. 160, 144102 (2024) Read the article → Computational dielectric spectroscopy on solid–solution interface by time-dependent voltage applied molecular dynamics simulation  Yuichi Tanaka,Hirofumi Sato,Hiroshi Nakano J. Chem. Phys. 160, 144103 (2024) Read the article → Interpretation of autoencoder-learned collective variables using Morse–Smale complex and sublevelset persistent homology: An application on molecular trajectories  Shao-Chun Lee,Y Z J. Chem. Phys. 160, 144104 (2024) Read the article → Insights into elastic properties of coarse-grained DNA models: q-stiffness of cgDNA vs cgDNA+  Wout Laeremans,Midas Segers,Aderik Voorspoels,Enrico Carlon,Jef Hooyberghs J. Chem. Phys. 160, 144105 (2024) Read the article → How electrons still guard the space: Electron number distribution functions based on QTAIM∩ELF intersections  Daniel Barrena-Espés,Julen Munárriz,Ángel Martín Pendás J. Chem. Phys. 160, 144106 (2024) Read the article → Modeling oceanic sedimentary methane hydrate growth through molecular dynamics simulation  Ángel M. Fernández-Fernández,Álvaro Bárcena,María M. Conde,Germán Pérez-Sánchez,Martín Pérez-Rodríguez,Manuel M. Piñeiro J. Chem. Phys. 160, 144107 (2024) Read the article → Coupled cluster-inspired geminal wavefunctions  Pratiksha B. Gaikwad,Taewon D. Kim,M. Richer,Rugwed A. Lokhande,Gabriela Sánchez-Díaz,Peter A. Limacher,Paul W. Ayers,Ramón Alain Miranda-Quintana J. Chem. Phys. 160, 144108 (2024) Read the article → Dynamics accelerate the kinetics of ion diffusion through channels: Continuous-time random walk models beyond the mean field approximation  Ronnie Mondal,Valerie Vaissier Welborn J. Chem. Phys. 160, 144109 (2024) Read the article → Predissociation dynamics of the hydroxyl radical (OH) based on a five-state spectroscopic model    Georgi B. Mitev,Jonathan Tennyson,Sergei N. Yurchenko J. Chem. Phys. 160, 144110 (2024) Read the article → Multiple-time scale integration method based on an interpolated potential energy surface for ab initio path integral molecular dynamics  Jingjing Zheng,Michael J. Frisch J. Chem. Phys. 160, 144111 (2024) Read the article → Multiexcitonic and optically bright states in subunits of pentacene crystals: A hybrid DFT/MRCI and molecular mechanics study  Timo Schulz,Simon Hédé,Oliver Weingart,Christel M. Marian J. Chem. Phys. 160, 144114 (2024) Read the article → Assessing the accuracy of TD-DFT excited-state geometries through optimal tuning with GW energy levels  Iryna Knysh,Denez Raimbault,Ivan Duchemin,Xavier Blase,Denis Jacquemin J. Chem. Phys. 160, 144115 (2024) Read the article → Dynamic of binary molecular systems—Advantages and limitations of NMR relaxometry    Adriane Consuelo Leal Auccaise,Elzbieta Masiewicz,Karol Kolodziejski,Danuta Kruk J. Chem. Phys. 160, 144116 (2024) Read the article → Symmetry breaking and self-interaction correction in the chromium atom and dimer  Rohan Maniar,Kushantha P. K. Withanage,Chandra Shahi,Aaron D. Kaplan,John P. Perdew,Mark R. Pederson J. Chem. Phys. 160, 144301 (2024) Read the article → High-pressure structures of solid hydrogen: Insights from ab initio molecular dynamics simulations  Cong Li J. Chem. Phys. 160, 144302 (2024) Read the article → An experimental and computational view of the photoionization of diol–water clusters  Anna Wannenmacher,Wenchao Lu,Chandika Amarasinghe,Frank Cerasoli,Davide Donadio,Musahid Ahmed J. Chem. Phys. 160, 144303 (2024) Read the article → Analysis on high-resolution spectrum of the S1–S0 transition of free-base phthalocyanine  Yuki Miyamoto,Ayami Hiramoto,Kana Iwakuni,Susumu Kuma,Katsunari Enomoto,Naofumi Nakayama,Masaaki Baba J. Chem. Phys. 160, 144304 (2024) Read the article → Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals—A trajectory surface hopping and XMS-CASPT2 perspective    Jiří Janoš,Joao Pedro Figueira Nunes,Daniel Hollas,Petr Slavíček,Basile F. E. Curchod J. Chem. Phys. 160, 144305 (2024) Read the article → Density functional theory study of the structure, stability, magnetic properties, and (hyper)polarizability of (sub-nm) rare-earth (RE) doped gold clusters: Au5RE with RE = Sc, Y, La–Lu  Mukesh Jakhar,Anil K. Kandalam,Ravindra Pandey,B. Kiran,Shashi P. Karna J. Chem. Phys. 160, 144306 (2024) Read the article → Collective long-lived zero-quantum coherences in aliphatic chains  Kirill F. Sheberstov,Anna Sonnefeld,Geoffrey Bodenhausen J. Chem. Phys. 160, 144308 (2024) Read the article → A computational screening of Ta–Sb intermetallics at high pressure    Diwei Shi,Jiexi Song,Yanqing Qin,Xinyu Chen,Shiyu Du J. Appl. Phys. 135, 144401 (2024) Read the article → Many-body interactions and deep neural network potentials for water  Yaoguang Zhai,Richa Rashmi,Etienne Palos,Francesco Paesani J. Chem. Phys. 160, 144501 (2024) Read the article → A water structure indicator suitable for generic contexts: Two-liquid behavior at hydration and nanoconfinement conditions and a molecular approach to hydrophobicity and wetting  Nicolás A. Loubet,Alejandro R. Verde,Gustavo A. Appignanesi J. Chem. Phys. 160, 144502 (2024) Read the article → First-principles prediction of one-dimensional conductive metallic organic polymers as ultrahigh energy density anode for lithium-ion batteries    Mingli Li,Zhenzhen Wu,Pan Yang,Oscar J. Allen,Di Zhao,Lei Zhang,Shanqing Zhang,Yun Wang J. Chem. Phys. 160, 144704 (2024) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 AIP Publishing. 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