Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  March 2025 Topic Alert ALL ARTICLES > In-silico analysis of diosgenin and doxorubicin in the extrinsic apoptotic pathway of BAX protein for cancer G. Logeswari,I. Praveen Kumar READ MORE > Role of a cyclopentadienyl ligand in Hf precursors using H2O or O3 as oxidant in atomic layer deposition Youngmin Song,Hui-Jin Kim,Soo Hyun Lee,Sujin Kwon,Bonggeun Shong,Il-Kwon Oh READ MORE > Leading role of satellite interstitial electrons in superconductivity in ternary superlithide Li14CP Yan Liu,Tian Cui,Da Li READ MORE > Why is there no generally accepted theory of the plasma-sheath transition and the Bohm criterion? M. S. Benilov,N. A. Almeida READ MORE > Impact of GdOx insertion on magnetic anisotropy and damping in double-barrier magnetic stacks Junyeon Kim,Takayuki Nozaki,Jun Uzuhashi,Shingo Tamaru,Tomohiro Ichinose,Takao Ochiai,Tatsuya Yamamoto,Tadakatsu Ohkubo,Kay Yakushiji,Shinji Yuasa READ MORE > Self-folding graphene cuff electrodes for peripheral nerve stimulation Toichiro Goto,Koji Sakai,Yosuke Mizuno,Masumi Yamaguchi,Tetsuhiko F. Teshima READ MORE > Temperature-driven capillary motion of liquid droplets in rough and chemically heterogeneous nanopores Prasad Baddi (ప్రసాద్ బద్ది),ప్రసాద్ బద్ది,Gopi Kundia (ગોપી કુંડિયા),ગોપી કુંડિયા,Kaustubh Rane (कौस्तुभ राणे),कौस्तुभ राणे READ MORE > The adsorption and transport behavior of shale gas in nanochannels with three-dimensional random roughness Liqun Lou (娄立群),娄立群,Peijian Chen (陈培见),陈培见,Hao Liu (刘昊),刘昊,Weiqun Liu (刘卫群),刘卫群,Juan Peng (彭娟),彭娟 READ MORE > Refined kelvin theory for capillary condensation under extreme confinement JingShan Wang (王靖善),王靖善,HengAn Wu (吴恒安),吴恒安,FengChao Wang (王奉超),王奉超 READ MORE > The viscoelastic-surfactant micelle structures on the water-wetting behaviors of bituminous coal with nuclear magnetic resonance and molecular dynamic simulation Lei Hong (洪磊),洪磊,Xu Yu (余旭),余旭,Zhenyu Liu (刘振宇),刘振宇,Ning Zhao (赵宁),赵宁,Zhibo Xing (邢智博),邢智博,Hongyi Liu (刘弘毅),刘弘毅,Cheng Zhai (翟成),翟成,Quanle Zou (邹全乐),邹全乐 READ MORE > Hydrodynamic expansion and near-infrared absorption of x-ray heated aluminum plasmas N. W. Moore,M. Mesh,K. R. Cochrane,M.-A. Schaeuble,A. J. Harvey-Thompson,C. E. Myers,J. J. Sanchez READ MORE > Finite-temperature static local-field-correction factor in warm-dense-matter stopping-power calculation Gérald Faussurier READ MORE > Analytical treatment of a non-integrable pendulum based on eigenvalue problem of the Liouville operator Kosuke Asano,Kenichi Noba,Tomio Petrosky READ MORE > Generalized Langevin dynamics in multiphase direct numerical simulations using hydrodynamically optimized memory kernels Anand Joseph Michael,Andreas Mark,Srdjan Sasic,Henrik Ström READ MORE > On spaces of functions associated to the canonical commutation relation N. Boudi READ MORE > Frequency response analysis of jet–vortex interaction for variable relative spacing M. Garrido-Martin,Francisco J. Blanco-Rodríguez,P. Gutierrez-Castillo,Tobias Bölle,C. del Pino READ MORE > The impact of the physical, electrical and magnetic properties of ferromagnetic materials on their excess loss Sigrid Jacobs,Jan Rens READ MORE > Assessment of minnealloy fabrication via three routes William Echtenkamp,Andrew S. Padgett,Sean R. Bishop,Philippe F. Weck,Tyra C. Douglas,C. J. Pearce,Daniel R. Lowry,Landon F. Schnebly,Jian-Ping Wang READ MORE > Evaluation of mode mixing in the efficiency of Markov chain Monte Carlo simulations Takafumi Iwaki,Masato Tanigawa READ MORE > Investigation of mutations to customize structurally dynamic papain proteins for temperature-specific peptide binding by complementary use of two different artificial intelligence methods and molecular simulations Katsuhiko Nishiyama READ MORE > First-principles study of structural stability and intrinsic magnetic properties of SmFe11Ti-type alloys with Ni addition N. Batnyam,D. Odkhuu READ MORE > Crystallization blockage in highway tunnel drainage system based on molecular dynamics Shiyang Liu,Xuefu Zhang,Bin Zhang READ MORE > Theoretical study of thermal stability range of α″–Fe16N2 within the iron nitride binary phase diagram Peter Stoeckl,Jian-Ping Wang READ MORE > High-throughput studies of novel magnetic materials in borides Zhen Zhang,Kirill D. Belashchenko,Vladimir Antropov READ MORE > Crystallographic and magnetic properties of manganese ferrites prepared by liquid nitrogen quenching Sunghyun Yoon READ MORE > Temperature dependent structural, magnetic and microwave properties of hexagonal BaFe12O19/Ba2Co2Fe12O22 composite Sonal Singh,Puneet Sharma,Bhupendra Chudasama,Pawandeep Kaur READ MORE > Modeling the Kohn–Sham potential for molecular dissociation with orbital-independent functionals: A proof of principle Sara Giarrusso,Federica Agostini READ MORE > Linewidth narrowing and enhanced sensing in non-Hermitian circuit systems via anti-PT symmetry Liang Hu,Yunhui Li,Kejia Zhu,Hong Chen,Zhiwei Guo READ MORE > Optoelectronic properties and application of p-type ultrawide bandgap Zn0.7Ni0.3O1+δ thin films in p–n heterojunction diodes Zhi Yue Xu,Xian Sheng Wang,Zhi Xiang Wei,Gui Shan Liu,Xiong Jing Chen,Hong-En Wang,Chun Yuen Ho,Kin Man Yu,Chao Ping Liu READ MORE > Theoretical limits for energy density of aligned ferromagnetic nanoparticles in a nonmagnetic matrix for rare-earth-free permanent magnets Shouvik Sarker,Md Mahadi Rajib,Radhika Barua,Jayasimha Atulasimha READ MORE > Spin Hall effect in 3d ferromagnetic metals for field-free switching of perpendicular magnetization: A first-principles investigation Fanxing Zheng,Jianting Dong,Yizhuo Song,Meng Zhu,Xinlu Li,Jia Zhang READ MORE > PLUMED Tutorials: A collaborative, community-driven learning ecosystem Gareth A. Tribello,Massimiliano Bonomi,Giovanni Bussi,Carlo Camilloni,Blake I. Armstrong,Andrea Arsiccio,Simone Aureli,Federico Ballabio,Mattia Bernetti,Luigi Bonati,Samuel G. H. Brookes,Z. Faidon Brotzakis,Riccardo Capelli,Michele Ceriotti,Kam-Tung Chan,Pilar Cossio,Siva Dasetty,Davide Donadio,Bernd Ensing,Andrew L. Ferguson,Guillaume Fraux,Julian D. Gale,Francesco Luigi Gervasio,Toni Giorgino,Nicholas S. M. Herringer,Glen M. Hocky,Samuel E. Hoff,Michele Invernizzi,Olivier Languin-Cattoën,Vanessa Leone,Vittorio Limongelli,Olga Lopez-Acevedo,Fabrizio Marinelli,Pedro Febrer Martinez,Matteo Masetti,Shams Mehdi,Angelos Michaelides,Mhd Hussein Murtada,Michele Parrinello,Pablo M. Piaggi,Adriana Pietropaolo,Fabio Pietrucci,Silvio Pipolo,Claire Pritchard,Paolo Raiteri,Stefano Raniolo,Daniele Rapetti,Valerio Rizzi,Jakub Rydzewski,Matteo Salvalaglio,Christoph Schran,Aniruddha Seal,Armin Shayesteh Zadeh,Tomás F. D. Silva,Vojtěch Spiwok,Guillaume Stirnemann,Daniel Sucerquia,Pratyush Tiwary,Omar Valsson,Michele Vendruscolo,Gregory A. Voth,Andrew D. White,Jiangbo Wu READ MORE > Roadblocks to ambient-pressure room-temperature superconductivity in lutetium hydrides Chen Zhang,Hui-Xiong Deng READ MORE > Modulation of magnetic phase transition and magnetic anisotropy in CrSe2 monolayer under biaxial strain BoCheng Lei,SiJia Guo,XianSheng Yu,YiNeng Huang,LiLi Zhang,Jian Zhou READ MORE > A method of detecting magnetic interaction in the quantum spin liquid material NaYbSe2 through magnetic dilution Wenjing Zhang,Jiaojiao Cao,Lei Wang,Zhengcai Xia,Zhenxing Wang,Jinkui Zhao,Zhendong Fu,Zhongwen Ouyang READ MORE > Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation Jincheng Yu,Jiachen Li,Tianyu Zhu,Weitao Yang READ MORE > Photoexcited dynamics of the valence states of norbornadiene J. C. Cooper,C. Y. Z. Brown,J. Kára,A. Kirrander READ MORE > Accuracy of charge densities in electronic structure calculations Moritz Gubler,Moritz R. Schäfer,Jörg Behler,Stefan Goedecker READ MORE > Calculation of ion–ion mutual neutralization rate constants using Landau–Zener theory coupled with trajectory simulations for Ar+–Cl−, Br−, I− Mrittika Roy,Nathan J. DeYonker,Ranganathan Gopalakrishnan READ MORE > Benchmarking third-order cluster perturbation theory for electronically excited states Magnus B. Johansen,Hector H. Corzo,Andreas E. Hillers-Bendtsen,Kurt V. Mikkelsen,Dmytro Bykov READ MORE > Incorporating multiscale methylation effects into nucleosome-resolution chromatin models for simulating mesoscale fibers Zilong Li,Stephanie Portillo-Ledesma,Moshe Janani,Tamar Schlick READ MORE > Fractional charging of electronically open molecules: An explicit projection operator approach Bendik Støa Sannes,Jacob Pedersen,Ida-Marie Høyvik READ MORE > Spin dynamics of thiophene-fused π-systems with delayed emission Hideto Matsuoka,Kazuki Shichida,Koki Tachibana,Hideji Osuga READ MORE > Theoretical insights into the thermoelectric performance of 2D MXene Ti3C2 Rohit Kumar,Bhaskaran Muralidharan READ MORE > Exceptional ballisticity in monolayer BX (X = P, As, Sb) transistors Sirsha Guha,Sitangshu Bhattacharya,Santanu Mahapatra READ MORE > Noncovalent interactions and properties of host–guest systems based on C82/C82Gd bucky-balls and symmetry broken nanohoop TP-[11]CPP Yanzhi Liu,Wenbo Zhang,Mengyang Li,Yaoxiao Zhao,Xiang Zhao,Kun Yuan READ MORE > Line shape parameters of the first pure rotational R lines of CO in helium baths down to a few kelvins Franck Thibault,Alexandra Viel,Kevin M. Dunseath,Magnus Gustafsson READ MORE > Deepening bis-(thio)carbohydrazones conformational dynamics and hydrogen bond interactions in a non-protic solvent: DFT, molecular dynamics, NMR, and Raman investigations Federica Santoro,Vincenzo Maria D'Amore,Alessio Zavaroni,Isidora Diakogiannaki,Dominga Rogolino,Mauro Carcelli,Alfonso Carotenuto,Luciana Marinelli,Francesco Saverio Di Leva,Diego Brancaccio,Greta Donati READ MORE > Enhanced photoisomerization with hybrid metallodielectric cavities based on mode interference Anael Ben-Asher,Thomas Schnappinger,Markus Kowalewski,Johannes Feist READ MORE > Insights from virtual chemistry: Shear and bulk viscosity of organic liquids via molecular simulations Imogen Daisy Smith,Marcello Sega READ MORE > Follow us on social media Copyright © 2025 AIP Publishing. All rights reserved. 1305 Walt Whitman Rd., Melville, NY 11747 You are receiving this because you opted in to receive free content alerts from AIP Publishing. Please do not reply to this email, this email address is not monitored. If you no longer wish to receive emails from us then please unsubscribe or amend your settings. For technical assistance with this service, please contact help@aip.org. To reserve ad space or request further information on e-mail sponsorships, please email aipadvertising@wiley.com or visit publishing.aip.org/resources/commercial-partners/advertising-solutions/.