Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  July 2025 Topic Alert ALL ARTICLES > Deep learning-based molecular dynamics simulation reconfiguration of efficient heat energy transport of Gra/h-BN heterointerface Haiying Yang,Lin Li,Ping Yang READ MORE > Pressure-induced phase transitions and broadband photoresponse in layered 2D MoO3 Kaixiang Liu,Jiankun Tang,Lidong Dai,Yuxue Yang,Wen Liang,Shengyun Luo,Guangcan Luo,Jing Zhang,Qinghong Li,Tengfei Wang,Rongrong Wang,Jialiang Dong,Yong Meng,Guowei Liu READ MORE > Theoretical investigation on the phase diagram and electronic and optical properties of two-dimensional strained Si6H6 monolayer Yanxue Zhang,Weiwei Gao,Xiaoran Shi,Hongsheng Liu,Junfeng Gao READ MORE > Remarkably suppressed lattice thermal conductivity of InAs nanowires by surface electron–phonon coupling Renzong Wang,Yucheng Xiong,Jianshi Sun,Yongxiang Zhou,Guanyao Song,Ge Chen,Xiangjun Liu READ MORE > Gate-Voltage modulated spin caloritronics in Fe/Cr-doped Janus MoSeTe nanoribbons Jintao Xu,Xiaojiao Zhang,Xiguang Wang,Zhiqiang Fan,Mengqiu Long READ MORE > Single monolayer ferromagnetic perovskite SrRuO3 with high conductivity and strong ferromagnetism Yuki K. Wakabayashi,Masaki Kobayashi,Yoshiharu Krockenberger,Takahito Takeda,Kohei Yamagami,Hideki Yamamoto,Yoshitaka Taniyasu READ MORE > Intrinsic magnetic properties and domain structure of ThMn12-type (Sm, Zr)(Fe, Co, M)12 (M = Ti, Mo) compounds Shaohua Fan,Zhongchong Lin,Baochun Wu,Hui-Dong Qian,Xiaobai Ma,Wenyun Yang,Xiaoxiao Fang,Qing Xu,Jingzhi Han,Honglin Du,Jinbo Yang,Yingchang Yang READ MORE > Revealing the nature of frequency-dependent breakdown characteristics for typical polymer insulating films Jingyu Deng,Qian Wang,Ying Zhou,Hangyue Mei,Xidong Liang,Chao Wu READ MORE > Electromechanical switching in DNA–CNT supramolecular structures Olaiyan Alolaiyan,Arpan De,M. P. Anantram READ MORE > Probing remote nuclear magnetic moments in hBN with electron spin G. V. Mamin,E. V. Dmitrieva,F. F. Murzakhanov,I. N. Gracheva,E. N. Mokhov,I. I. Vlasov,M. R. Gafurov,U. Gerstmann,V. A. Soltamov READ MORE > Effect of pulsed bias power on electron density modulation in inductively coupled plasma Gwang-Seok Chae,Youbin Seol,Hee-Jung Yeom,Chanhee Son,Seunghun Lee,Jung-Hyung Kim,Hyo-Chang Lee READ MORE > Parameter-free ionization model for atomic and molecular high-harmonic generation spectra using Gaussian basis sets Paul Anton Albrecht,Chiara Morassut,Emanuele Coccia,Tillmann Klamroth,Peter Saalfrank,Eleonora Luppi READ MORE > Quasi-infinite order vibronic coupling expansions with neural networks for linear systems: The C4H radical David M. G. Williams,Alexandra Viel READ MORE > Photoelectron spectroscopy of metastable AlF− negative ion Nihar Ranjan Behera,Arun Kumar Kanakati,Saroj Barik,Saurav Dutta,G. Aravind READ MORE > The singlet excited states of fulvene and of its 6,6-dimethyl derivative: A combined study of their energy levels by absorption spectroscopy, configuration interaction, and density functional calculations Michael H. Palmer,Søren Vrønning Hoffmann,Nykola C. Jones,Marcello Coreno,Monica de Simone,Cesare Grazioli,R. Alan Aitken,Iain L. J. Patterson READ MORE > The polarized-signal density matrix: A practical way to recover molecular frame information from isotropic samples Richard L. Thurston,Niranjan H. Shivaram,Thorsten Weber,Liang Z. Tan,Daniel S. Slaughter READ MORE > Instabilities govern the low-frequency vibrational spectrum of amorphous solids Surajit Chakraborty,Roshan Maharana,Smarajit Karmakar,Kabir Ramola READ MORE > Textile with diamond weave for heat insulation Zebih Çetin,Hüseyin Sami Sözüer READ MORE > Impact of the damping function in dispersion-corrected density functional theory on the properties of liquid water K. Nikolas Lausch,Redouan El Haouari,Daniel Trzewik,Jörg Behler READ MORE > Second harmonic generation contrasts of ferroelectric domain structures and composition in lithium niobate–tantalate mixed crystals Boris Koppitz,Tanya Saxena,Felix Bernhardt,Steffen Ganschow,Simone Sanna,Michael Rüsing,Lukas M. Eng READ MORE > Parameterized attenuated exchange for generalized TDHF@vW applications Barry Y. Li,Tim Duong,Tucker Allen,Nadine C. Bradbury,Justin R. Caram,Daniel Neuhauser READ MORE > Toward ab initio realizations of Collins's conjecture Abdulrahman Y. Zamani,Kevin Carter-Fenk READ MORE > Stochastic model for the kinetic rate constants of bimolecular exchange reactions Leonardo Moriconi,Mirco Zerbetto,Diego Frezzato READ MORE > Deep quantum Monte Carlo approach for polaritonic chemistry Yifan Tang,Gian Marcello Andolina,Alice Cuzzocrea,Matěj Mezera,P. Bernát Szabó,Zeno Schätzle,Frank Noé,Paolo A. Erdman READ MORE > Implicit neural representations for chemical reaction paths Kalyan Ramakrishnan,Lars L. Schaaf,Chen Lin,Guangrun Wang,Philip Torr READ MORE > Molecular-sized bubbles in a liquid: Free energy of formation beyond the capillarity approximation Joël Puibasset READ MORE > Universal diabatic representation of operators using Cnv/Dnh symmetry. I. General derivation Jean Paul Nshuti,David M. G. Williams,Alexandra Viel READ MORE > Construction of strongly orthogonal geminals and group functions with general spinorbitals Kaho Nakatani,Naoki Nakatani READ MORE > Collision-induced spectroscopy and radiative association in microcavities Tuan H. Nguyen,Raphael F. Ribeiro READ MORE > Exploring the properties of light diatomic molecules in strong magnetic fields T. Zalialiutdinov,D. Solovyev READ MORE > Protein dimerization in 2D vs 3D: Geometric allostery enhances binding affinity Adip Jhaveri,Smriti Chhibber,Nandan Kulkarni,Margaret E. Johnson READ MORE > Adaptive excitation frequencies in simulations of resonance Raman spectra James R. Cheeseman,Petr Bouř READ MORE > Development of a high bunch charge and high transverse coherence ultrafast electron source for structural studies of large-periodicity materials Riyo Nagao,Gael Privault,Yusuke Arashida,Yui Iwasaki,Godai Noyama,Hiroo Suzuki,Yasuhiko Hayashi,Jun-ichi Fujita,Arnaud Arbouet,Masaki Hada READ MORE > Influence of inter-layer interactions in transition metal dichalcogenides MX2 (M = Mo/W, X = S/Se) heterobilayers Ravina Beniwal,Suman Kalyan Maroju,Nicolas Leconte,Jeil Jung,Bala Murali Krishna Mariserla,Appalakondaiah Samudrala READ MORE > Theoretical study on the effects of N-confused and substituted groups on ESIPT mechanism and photophysical properties of NCTPP derivatives Meiling Cheng,Xiaoyang Liu,Zuzhi Chen,Dan Zhang,Mingli Wang,Yunfan Yang READ MORE > Charge regulation effects on colloidal mixture nanoparticles Leticia López-Flores,Monica Olvera de la Cruz READ MORE > Dynamics of energy-selected fragments from nucleobase–protein interaction molecular models revealed by combined photoelectron–photoion coincidence spectroscopy and theoretical simulation Mohammadhassan Valadan,Fulvio Perrella,Laura Carlini,Gabriele Iuzzolino,Jacopo Chiarinelli,Federico Coppola,Robert Richter,Carlo Schiano,Alessio Petrone,Paola Bolognesi,Lorenzo Avaldi,Carlo Altucci,Nadia Rega READ MORE > Ultrafast photodissociation dynamics of dichloromethane on three-dimensional potential energy surfaces and its Coulomb explosion signature Yijue Ding READ MORE > Quantification of the basis set error for molecules in strong magnetic fields and general orientation Raunak Farhaz,Florian A. Bischoff,Simon Blaschke,Stella Stopkowicz READ MORE > Experimental and theoretical study of highly excited states of the cesium dimer B. A. Rowe,J. T. Stahovich,S. Magnier,V. B. Sovkov,A. B. Nikolov,S. Whang,A. D. Hersh,P. L. Wardach,J. D. Keen,A. M. Lyyra,E. H. Ahmed READ MORE > Enhanced saturable absorption induced by Pauli blocking and radiation-induced trapping with negative photoresponse in Cr2O3/MoS2/PEDOT:PSS K. Arjun,B. Karthikeyan READ MORE > Mass transport in LiBr–H2O solutions: Coupling between diffusion, thermodiffusion, and composition I. C. Perez de Luco,A. Errarte,P. F. Arroiabe,A. Mialdun,A. Mojtabi,P. Costeseque,V. Shevtsova,M. M. Bou-Ali READ MORE > Temperature-induced structural evolution in liquid Bi86.8Au13.2 alloy X. L. Wang,X. D. Wang,Q. P. Cao,Kevin A. Beyer,K. Yang,D. X. Zhang,J. Z. Jiang READ MORE > Flow of supercooled liquids under dipolar force field Kento Maeda,Atsushi Ikeda READ MORE > Transverse semiclassical corrections to field emission in curved nanoscale emitters Thiago A. de Assis READ MORE > Dynamical classification of metallic supercooled liquids: Critical cooling rates and entropic signatures B. Zhang,D. M. Zhang,D. Y. Sun,X. G. Gong READ MORE > Critical role of dynamic structure on ion migration in H2V2O5 cathode material for rechargeable batteries Lei Xu,Jing Shi,Dong Jin,Peng Liu,Baozhen Sun,Shuying Zhong,Musheng Wu,Bo Xu,Chuying Ouyang READ MORE > Hexadecanol monolayer at aqueous surface diminishes the effects of iodide ions on interfacial water: A theoretical vibrational sum frequency generation spectroscopic study Abhilash Chandra,Banshi Das,Amalendu Chandra READ MORE > Ab initio molecular dynamics investigation on Zr corrosion in aqueous environments: The effects of temperature, boric acid, and alloying element Nb Jun Zhang,Junqin Liang,Zhongcun Chen,Linfeng Gao,Yaolin Zhao,Yuqi Wang,Chenxi Yu,Yufei Wu,Haibin Mou,Xumou Chen READ MORE > r2SCAN+rVV10+U parameterization for 3d transition metal sulfides for thermochemistry Brian Donovan,Alan West,Alexander Urban READ MORE > Follow us on social media   Copyright © 2025 AIP Publishing. 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