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 > Quantum many-body linear algebra, Hamiltonian moments, and a coupled-cluster inspired framework Yuhang Ai,Huanchen Zhai,Johannes Tölle,Garnet Kin-Lic Chan READ MORE > Synergistic mechanism underlying the enhanced electrical performance of vertical β-Ga2O3 Schottky barrier diodes through proton irradiation and annealing Weihao Lin,Yun Li,Junzheng Gao,Zhimei Yang,Min Gong,Mingmin Huang,Yuhao Wang,Chenglin Liao,Yao Ma,Gang Xiang READ MORE > Suppressed phonon transport and strong four-phonon scattering in zeolite-like SOD-MO (M = Mg, Zn, Cd) Yu-Run Yang,Zhu-Yao Chang,Yan Meng,Zun Xie,Zhao Liu,Ying Liu READ MORE > Tailoring spin reorientation and magnetic interaction for room-temperature spintronics in Tb-doped SmFeO3 single crystal Mingzhu Xue,Xin Li,Shilei Ding,Qixin Li,Wenhao Di,Anhua Wu,Bin He,Shishen Yan,Wenyun Yang,Jinbo Yang READ MORE > Spin-correlated optical transitions in room-temperature ferromagnetic Fe3GaTe2 Wanjiong Li (黎万炯),黎万炯,Jibin Li (李继彬),李继彬,Nai Jiang (蒋耐),蒋耐,Xinhao Guo (郭新浩),郭新浩,Mingyi Chen (陈鸣以),陈鸣以,Yunzhen Hu (胡赟珍),胡赟珍,Quanlin Ye (叶全林),叶全林,Xinman Chen (陈心满),陈心满,Shuxiang Wu (吴曙翔),吴曙翔,Chao Shen (申超),申超,Shuwei Li (李树玮),李树玮 READ MORE > Magnetic phase diagram of Cr2Te3 revisited by ac magnetostrictive coefficient Long Zhang,Zhongzhu Jiang,Yugang Zhang,Jing Zhang,Aifeng Wang,Mingquan He,Y. P. Sun,Xuan Luo,Yisheng Chai READ MORE > Enhancement of high-temperature capacitive energy storage performance in all-polymer dielectric composites via microphase separation Jinbao Chen,Ting Li,Ziyu Lv,Yongbiao Zhai,Wugang Liao,Qiyan Zhang READ MORE > Ternary amorphous/crystalline NiMoB/Ni@Ti3C2 heterostructures with electronic modulation for high-performance alkaline hydrogen evolution catalysis Cheng Lin,Liang Yang,Yanling Cao,Man Jiang,Yanjing Zhang,Ting Yu,Yaohui Qu,Cailei Yuan,Manman Guo READ MORE > Numerically efficient quasi-adiabatic propagator path integral approach with two independent non-commuting baths R. Ovcharenko,B. P. Fingerhut READ MORE > Semiclassical electron and molecular dynamics simulation of laser-induced melting of silicon Atsushi Yamada READ MORE > AutoSIM: Redesigning and automating umbrella sampling for biomolecular conformational transitions Mitradip Das,Ravindra Venkatramani READ MORE > Magnetic properties and spin–spin interaction in nitrogen-doped fullerene nanostructures Arkamita Bandyopadhyay,Jamal Berakdar READ MORE > Predicting efficient and stable inorganic photovoltaic materials using interpretable machine learning combined with DFT calculations based on band edge orbital engineering Ruo-Tong Chen,Zhihua Hu,Hong-Jian Feng READ MORE > Inverse photoemission of Pu2O3 Paul Roussel READ MORE > Periodic boundary conditions for bosonic path integral molecular dynamics Jacob Higer,Yotam M. Y. Feldman,Barak Hirshberg READ MORE > Tunable metal-insulator phase transition in KNbO3/BaTiO3 superlattice via polarization switching Ningjie Ma,Gang Li,Wei Zhang,Yongguang Xiao,Minghua Tang READ MORE > Strain effects on polarization in sliding ferroelectrics: Group IV carbides Guangze Wu,Yabin Yan,Xiaoyuan Wang,Fuzhen Xuan READ MORE > Global approximation to the Boys functions for vectorized computation Dimitri N. Laikov READ MORE > Unified ring polymer molecular dynamics rate calculations for reactions with separable and non-separable reactants Chen Li,Liang Zhang,Bin Jiang,Hua Guo READ MORE > A scalable machine learning multi-local regression framework for potential energy surface fitting across diverse chemical landscapes Kai-Le Jiang,Huai-Qian Wang,Hui-Fang Li,Zi-Xin Wen READ MORE > Kerr nonlinearity in cavity-enhanced conical-intersection-driven singlet fission Youhao Chang,Kewei Sun,Maxim F. Gelin,Yang Zhao READ MORE > Enhanced condensate fluidity in modified patchy particle models Alena Taskina,Devika Magan,Simon Dannenberg,Stefan Klumpp READ MORE > Molecularly informed field-theoretic models of confined fluids Charles Li,Kris T. Delaney,M. Scott Shell,Glenn H. Fredrickson READ MORE > Electron hopping in cryptochrome: Implications for radical pair magnetoreception and the role of the fourth tryptophan Saja Isabella Ilott,Cass D. Pearse,Benjamin Tigg,Daniel R. Kattnig READ MORE > Many-body perturbation theory with hybrid density functional theory starting points accelerated by adaptively compressed exchange Victor Wen-zhe Yu,Marco Govoni READ MORE > Energy landscape plummeting in variational quantum eigensolver: Subspace optimization, non-iterative corrections, and generator-informed initialization for improved quantum efficiency Chayan Patra,Rahul Maitra READ MORE > First-principles stochastic Schrödinger dynamics of photoinduced charge separation: Full quantum evolution in ZnPc–F8ZnPc aggregates Shishi Feng,Qiuyue Ge,Rongkun Zhou,Zilong Zheng,WanZhen Liang,Yi Zhao READ MORE > Renormalization of states and quasiparticles in many-body downfolding Annabelle Canestraight,Zhen Huang,Lin Lin,Vojtech Vlcek READ MORE > AT vs GC binding of protamine-template: A microscopic understanding through molecular dynamics and binding free energies Sandip Mandal,Khadka B. Chhetri,Yun Hee Jang,Yves Lansac,Prabal K. Maiti READ MORE > Evaluating the gradients of localized diabatic state energies and couplings at minimum cost Vishikh Athavale,Joseph E. Subotnik,Tian Qiu READ MORE > Characteristic curves of water: A force field assessment Tristan Weik,Dennis Alt,Simon Stephan READ MORE > Graph-neural-network predictions of solid-state NMR parameters in silica from spherical tensor decomposition Chiheb Ben Mahmoud,Louise A. M. Rosset,Jonathan R. Yates,Volker L. Deringer READ MORE > Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations Stuart Shepard,Anthony Scemama,Saverio Moroni,Claudia Filippi READ MORE > Potential energy surfaces of bound and metastable electron-attached states of N2O characterized by a joint experimental and theoretical study Madhubani Mukherjee,Carson Baker,Miloš Ranković,Pamir Nag,Juraj Fedor,Anna I. Krylov READ MORE > Specialized modification to the G4 composite method for computing formation enthalpies of nitrophenyl and nitrogen-heterocycle organic compounds D. Ochoa-Resendiz,J. M. Solano-Altamirano,J. Sandoval-Lira,Julio M. Hernández-Pérez READ MORE > Inter-particle Coulombic decay of highly excited resonance states: A study on competing relaxation mechanisms Sara Marando,Annika Bande READ MORE > Graph neural networks to predict atomic transition charges and exciton couplings in organic semiconductors Geoffrey R. Weal,Maryam Nurhuda,Justin M. Hodgkiss,Paul A. Hume,Daniel M. Packwood READ MORE > Accelerating nonadiabatic molecular dynamics simulations in CdSexTe1−x solar cells with recurrent neural networks Zhaosheng Zhang,Yanbo Liu,Qing Xiong READ MORE > Tethered Gaussian wavepackets for quantum dynamics simulations: Sticking together for better convergence Lidice Cruz-Rodriguez,Scott Habershon READ MORE > Utilizing redundancies in qubit Hilbert space to reduce entangling gate counts in the unitary vibrational coupled-cluster method Michal Szczepanik,Emil Zak READ MORE > Machine learning approach toward quantum error mitigation for accurate molecular energetics Srushti Patil,Dibyendu Mondal,Rahul Maitra READ MORE > Modeling thermal effects in Heisenberg dimers initiated by fast magnetic field switching off Andrew Palii,Valeria Belonovich,Sergei Aldoshin,Boris Tsukerblat READ MORE > Quantum dynamics in multistate harmonic models using tensor-train thermofield dynamics and semiclassical mapping dynamics Hao Zeng,Xiang Sun READ MORE > Symmetry-projected spin-AGP methods applied to spin systems Zhiyuan Liu,Thomas M. Henderson,Gustavo E. Scuseria READ MORE > Antisymmetry rules of response properties in certain chemical spaces Takafumi Shiraogawa,Simon León Krug,Masahiro Ehara,O. Anatole von Lilienfeld READ MORE > Benchmarking data efficiency in Δ-ML and multifidelity models for quantum chemistry Vivin Vinod,Peter Zaspel READ MORE > UV photodissociation of oxygen dimer cation O4+ studied by an ion imaging technique and theoretical calculations Yu Watabe,Takumi Koshiba,Yuri Ito,Manabu Kanno,Keijiro Ohshimo,Fuminori Misaizu READ MORE > The sulfur lone-pair⋯π interaction: The subtle dispersion features of the sulfur interactions in model complexes of disulfides with the heteroaromatic benzofuran Liuting Wang,Wenqin Li,Yugao Xu,Fang Shen,Walther Caminati,Alberto Lesarri,Gang Feng READ MORE > Queuing theory-based predictions of ion mobility shifts via vapor clustering at arbitrary field strength Tomoya Tamadate,Christopher J. Hogan READ MORE > The optical potential for Ne*(3P2,0) + CO chemi-ionization reactions: Nature of the intermolecular forces and selective formation of CO+ in ground (2Σ) and excited (2Π) electronic states Stefano Falcinelli,Junwen Zou,Andreas Osterwalder,Eleonora Manuali,Franco Vecchiocattivi,Fernando Pirani 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 email because you have opted-in to receive alerts from us. To guarantee delivery of this email please add alerts@aip-info.org to your address book and safe senders list. If you no longer wish to receive emails from us then please unsubscribe or amend your settings. Privacy Policy