Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser AIP Publishing Topic Alert July 2024 Quantum Chemistry MY SETTINGS > Photophysical and density functional theory (DFT) studies on naphthalene-based organic nanoparticles  Sreejaya Mohanan Mini,Vineeth Muraleedharan,Haridev Madathil,Devika Rajeev,Pancharatna Damodaran Pattath,Moumita Gangopadhyay AIP Conf. Proc. 3171, 020002 (2024) Read the article → Time-dependent density functional theory studies on polyBIMN, a functionalised conducting polymer  Lekshmi Manoj,Sharanya Rajeev Pillai,Venkatachalam Sitaram AIP Conf. Proc. 3171, 020003 (2024) Read the article → Carrier confinement and alloy disorder exacerbate Auger–Meitner recombination in AlGaN ultraviolet light-emitting diodes  Nick Pant,Kyle Bushick,Andrew McAllister,Woncheol Lee,Chris G. Van de Walle,Emmanouil Kioupakis Appl. Phys. Lett. 125, 021109 (2024) Read the article → Cubic Mn3Ge thin films stabilized through epitaxial growth as a candidate noncollinear antiferromagnet    Anastasios Markou,James M. Taylor,Jacob Gayles,Yan Sun,Dominik Kriegner,Joerg Grenzer,Shanshan Guo,Walter Schnelle,Edouard Lesne,Claudia Felser,Stuart S. P. Parkin Appl. Phys. Lett. 125, 022402 (2024) Read the article → Mechanically strong and room-temperature magnetocaloric monolayer VSi2N4 semiconductor  Weiwei He,Yan Yin,Ziming Tang,Xiaofan Wang,Hang Yuan,Qihua Gong,Min Yi Appl. Phys. Lett. 125, 022407 (2024) Read the article → MiMiC: A high-performance framework for multiscale molecular dynamics simulations  Andrej Antalík,Andrea Levy,Sonata Kvedaravičiūtė,Sophia K. Johnson,David Carrasco-Busturia,Bharath Raghavan,François Mouvet,Angela Acocella,Sambit Das,Vikram Gavini,Davide Mandelli,Emiliano Ippoliti,Simone Meloni,Paolo Carloni,Ursula Rothlisberger,Jógvan Magnus Haugaard Olsen J. Chem. Phys. 161, 022501 (2024) Read the article → pyMBE: The Python-based molecule builder for ESPResSo    David Beyer,Paola B. Torres,Sebastian P. Pineda,Claudio F. Narambuena,Jean-Noël Grad,Peter Košovan,Pablo M. Blanco J. Chem. Phys. 161, 022502 (2024) Read the article → Enhancing overall performance of thermophotovoltaics via deep reinforcement learning-based optimization    Shilv Yu,Zihe Chen,Wentao Liao,Cheng Yuan,Bofeng Shang,Run Hu J. Appl. Phys. 136, 023101 (2024) Read the article → Exchange bias in heterostructures combining magnetic topological insulator MnBi2Te4 and metallic ferromagnet Fe3GeTe2  Wuyi Qi,Fucong Fei,Zhixin Zhang,Bo Chen,Hangkai Xie,Boyuan Wei,Shuai Zhang,Fengqi Song Appl. Phys. Lett. 125, 023101 (2024) Read the article → Local bandgap narrowing in the forming state of threshold switching materials  Kenji Shiojima,Hiroki Kawai,Yuto Kawasumi,Hiroshi Takehira,Yuki Wakisaka,Hiroki Imabayashi,Takeshi Iwasaki,Katsuyoshi Komatsu,Tadaomi Daibou Appl. Phys. Lett. 125, 023503 (2024) Read the article → Effect of pressure, nitrogen-doping, and lanthanide elements substitution on the superconductivity of rocksalt-type LuH    Kai-Yue Jiang,Ying-Jie Chen,Hong-Yan Lu J. Appl. Phys. 136, 023903 (2024) Read the article → Implementation of energy and gradient for the TDDFT-approximate auxiliary function (aas) method  Yuchen Wang,Shana Havenridge,Christine M. Aikens J. Chem. Phys. 161, 024101 (2024) Read the article → Benchmarking various nonadiabatic semiclassical mapping dynamics methods with tensor-train thermo-field dynamics  Zengkui Liu,Ningyi Lyu,Zhubin Hu,Hao Zeng,Victor S. Batista,Xiang Sun J. Chem. Phys. 161, 024102 (2024) Read the article → Neural canonical transformations for vibrational spectra of molecules  Qi Zhang,Rui-Si Wang,Lei Wang J. Chem. Phys. 161, 024103 (2024) Read the article → Non-adiabatic dynamics of photoexcited cyclobutanone: Predicting structural measurements from trajectory surface hopping with XMS-CASPT2 simulations  Patricia Vindel-Zandbergen,Jesús González-Vázquez J. Chem. Phys. 161, 024104 (2024) Read the article → Complex potential energy surfaces with projected CAP technique: Vibrational excitation of N2  Soubhik Mondal,Ksenia B. Bravaya J. Chem. Phys. 161, 024106 (2024) Read the article → : A Python package for handling symmetry in molecular quantum chemistry  Stephen M. Goodlett,Nathaniel L. Kitzmiller,Justin M. Turney,Henry F. Schaefer, III J. Chem. Phys. 161, 024107 (2024) Read the article → A methodology of quantifying membrane permeability based on returning probability theory and molecular dynamics simulation  Yuya Matsubara,Ryo Okabe,Ren Masayama,Nozomi Morishita Watanabe,Hiroshi Umakoshi,Kento Kasahara,Nobuyuki Matubayasi J. Chem. Phys. 161, 024108 (2024) Read the article → Accelerating QM/MM simulations of electrochemical interfaces through machine learning of electronic charge densities  Andrea Grisafi,Mathieu Salanne J. Chem. Phys. 161, 024109 (2024) Read the article → Quantum rates in dissipative systems with spatially varying friction    Oliver Bridge,Paolo Lazzaroni,Rocco Martinazzo,Mariana Rossi,Stuart C. Althorpe,Yair Litman J. Chem. Phys. 161, 024110 (2024) Read the article → Efficient exact exchange using Wannier functions and other related developments in planewave-pseudopotential implementation of RT-TDDFT  Christopher Shepard,Ruiyi Zhou,John Bost,Thomas E. Carney,Yi Yao,Yosuke Kanai J. Chem. Phys. 161, 024111 (2024) Read the article → Efficient all-electron hybrid density functionals for atomistic simulations beyond 10 000 atoms    Sebastian Kokott,Florian Merz,Yi Yao,Christian Carbogno,Mariana Rossi,Ville Havu,Markus Rampp,Matthias Scheffler,Volker Blum J. Chem. Phys. 161, 024112 (2024) Read the article → Manganese–rhodium nanoparticles: Adsorption on titanium oxide surfaces and catalyst for syngas reactions  P. A. Marcos,N. Aguilar,S. Rozas,S. Martel,A. Bol,S. Aparicio J. Chem. Phys. 161, 024113 (2024) Read the article → Fast event-driven simulations for soft spheres: from dynamics to Laves phase nucleation  Antoine Castagnède,Laura Filion,Frank Smallenburg J. Chem. Phys. 161, 024116 (2024) Read the article → Efficient approximate screening techniques for integrals over London atomic orbitals    Simon Blaschke,Stella Stopkowicz,Ansgar Pausch J. Chem. Phys. 161, 024117 (2024) Read the article → Structures and dynamics of 8-oxo-7,8-dihydro-2′-deoxyguanosine in neutral and basic aqueous solutions by spectroscopy  Guixiu Wang,Pengyun Yu,Jianping Wang J. Chem. Phys. 161, 024201 (2024) Read the article → Impact of dimensionality on the magnetocaloric effect in two-dimensional magnets    Lokanath Patra,Yujie Quan,Bolin Liao J. Appl. Phys. 136, 024301 (2024) Read the article → Infrared spectra of partially deuterated water dimers in the fundamental O–D stretch region  A. J. Barclay,A. R. W. McKellar,N. Moazzen-Ahmadi J. Chem. Phys. 161, 024301 (2024) Read the article → Charge pumping in h-BN-encapsulated graphene driven by surface acoustic waves    Dublin M. Nichols,Jameson G. Berg,Takashi Taniguchi,Kenji Watanabe,Pallavi Dhagat,Vikram V. Deshpande,Albrecht Jander,Ethan D. Minot J. Appl. Phys. 136, 024302 (2024) Read the article → Non-adiabatic electronic relaxation of tetracene from its brightest singlet excited state    A. Scognamiglio,K. S. Thalmann,S. Hartweg,N. Rendler,L. Bruder,P. B. Coto,M. Thoss,F. Stienkemeier J. Chem. Phys. 161, 024302 (2024) Read the article → Revisiting the structure of [PdAu9(PPh3)8(CN)]2+ produced by atmospheric pressure plasma irradiation of [PdAu8(PPh3)8]2+ in methanol  Takumi Imagawa,Shun Ito,Frank Hennrich,Marco Neumaier,Patrick Weis,Kiichirou Koyasu,Manfred M. Kappes,Tatsuya Tsukuda J. Chem. Phys. 161, 024303 (2024) Read the article → Reduction reactions at the interface between CdS quantum dot and Z-type ligands driven by electron injection in the electroluminescent processes  Xiangyu Huo,Yujuan Xie,Xian Wang,Li Zhang,Mingli Yang J. Chem. Phys. 161, 024304 (2024) Read the article → Unraveling relationship between complex lifetimes and microscopic diffusion in deep eutectic solvents  T. Rinesh,H. Srinivasan,V. K. Sharma,S. Mitra J. Chem. Phys. 161, 024501 (2024) Read the article → Nonlinear composition dependence of hydrogen bond lifetime in water–DMSO binary mixtures: The role of hydrophobic interaction  Sangita Mondal,Biman Bagchi J. Chem. Phys. 161, 024502 (2024) Read the article → Stochastic computer experiments of the thermodynamic irreversibility of bulk nanobubbles in supersaturated and weak gas–liquid solutions    Abdulrahman S. Al-Awad,Lluis Batet,Ronny Rives,Luis Sedano J. Chem. Phys. 161, 024503 (2024) Read the article → Anharmonic and quantum effects in Pm AlM(M = Hf, Zr)H6 under high pressure: A first-principles study  Pugeng Hou,Yao Ma,Mi Pang,Yongmao Cai,Yuhua Shen,Hui Xie,Fubo Tian J. Chem. Phys. 161, 024504 (2024) Read the article → Comparative simulations of methanol steam reforming on PdZn alloy using kinetic Monte Carlo and mean-field microkinetic model  Yongjie Jiang,Yucheng Huang,Hui Guo,Hong Zhu,Zhao-Xu Chen J. Chem. Phys. 161, 024701 (2024) Read the article → Band alignment engineering of 2D/3D halide perovskite lateral heterostructures  Mengjia Feng,Lingkun Kong,Jinlian Chen,Huifang Ma,Chenyang Zha,Linghai Zhang J. Chem. Phys. 161, 024703 (2024) Read the article → Structure and dynamics of amphiphilic patchy cubes in a nanoslit under shear  Takahiro Ikeda,Yusei Kobayashi,Masashi Yamakawa J. Chem. Phys. 161, 024901 (2024) Read the article → Intermediate scattering function for polymer molecules: An approach based on relaxation mode analysis  Naoyuki Karasawa,Ayori Mitsutake,Hiroshi Takano J. Chem. Phys. 161, 024902 (2024) Read the article → Probing electronic and dielectric properties of ultrathin Ga2O3/Al2O3 atomic layer stacks made with in vacuo atomic layer deposition    Aafiya,Angelo Marshall,Berg Dodson,Ryan Goul,Sierra Seacat,Hartwin Peelaers,Kevin Bray,Dan Ewing,Michael Walsh,Judy Z. Wu J. Appl. Phys. 136, 025104 (2024) Read the article → Stiffness driven design of membrane sensors: For broadband and selective frequency sensing    Riaz Ahmed,Hossain Ahmed,Sourav Banerjee J. Appl. Phys. 136, 025106 (2024) Read the article → Acoustic cloister    Xiao Liang,Daxiang Meng,Zhen Yang,Jiaming Chu,Haofeng Liang,Zhi Zhang,Jiangxia Luo,Zhuo Zhou J. Appl. Phys. 136, 025107 (2024) Read the article → Structural and interface band alignment properties of transparent p-type α-GaCrO3:Ni/α-Al2O3 heterojunction    Rishav Sharma,Kiran Baraik,Himanshu Srivastava,Satish Kumar Mandal,Tapas Ganguli,Ravindra Jangir J. Appl. Phys. 136, 025304 (2024) Read the article → Observation of temperature-dependent capture cross section for main deep-levels in β-Ga2O3    A. A. Vasilev,A. I. Kochkova,A. Y. Polyakov,A. A. Romanov,N. R. Matros,L. A. Alexanyan,I. V. Shchemerov,S. J. Pearton J. Appl. Phys. 136, 025701 (2024) Read the article → Phase stability, piezoelectricity, and ferroelectricity in nitride short-period superlattices    Ling-Xu Zhao,Jian Liu J. Appl. Phys. 136, 025703 (2024) Read the article → Phonon-assisted charge carriers thermalization in semiconductor Si and metallic silicide NiSi2, CoSi2: A non-adiabatic molecular dynamics study    Kun Luo,Weizhuo Gan,Zhaozhao Hou,Guohui Zhan,Lijun Xu,Jiangtao Liu,Zhenhua Wu J. Appl. Phys. 136, 025704 (2024) Read the article → Erratum: "Polarization switching pathways of ferroelectric Zr-doped HfO2 based on the first-principles calculation" [Appl. Phys. Lett. 124, 092901 (2024)]  Xiaoyu Dou,Wei Wei,Pengpeng Sang,Lu Tai,Xiaopeng Li,Xuepeng Zhan,Jixuan Wu,Jiezhi Chen Appl. Phys. Lett. 125, 029901 (2024) Read the article → Exploring antiviral properties of Favipiravir analogues; A computational approach  Thejus Varghese Thomas,Anil Kumar Sasidharan Pillai,Amrita Thakur AIP Conf. Proc. 3171, 030002 (2024) Read the article → Perfluoroaryl⋯aryl interaction: The most important subset of π-hole⋯π bonding  Weizhou Wang,Wen Xin Wu,Yu Zhang,Wei Jun Jin Chem. Phys. Rev. 5, 031303 (2024) Read the article → More Articles Related to this Topic→ Follow us on social media Copyright © 2024 AIP Publishing. 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