Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  June 2025 Topic Alert ALL ARTICLES > Comparative analysis of antifungal properties of moringa derivatives over commercial antibiotics M. Gireesh Kumar,Siva Prasad READ MORE > Quantum diffusion of Dirac fermions in a tight-binding model M. Cruz-Méndez,H. Cruz READ MORE > Advanced glycation end product (AGE) crosslinking of a bacterial protein: Are AGE-modifications going undetected in our studies? Bonnie J. Cuthbert,Steven J. Jensen,Christopher S. Hayes,Celia W. Goulding READ MORE > High threshold voltage enhancement-mode AlGaN/GaN HEMT with double barrier hybrid gate Rukai Jiang,Xuhong Hu,Zhuokun He,Yaoze Li,Shengheng Ma,Qianyu Hou,Wenhong Sun READ MORE > Phonons and thermal properties of α-, β-, δ-, and κ-Ga2O3 polymorphs from first principles studies Claudio Ribeiro da Silva,Friedhel Bechstedt,Lara Kühl Teles,Débora Nazaré de Freitas,Marcelo Marques READ MORE > Challenges in modulation doping of n-type Ge/SiGe heterostructures: The role of epitaxial and thermal strain E. Campagna,E. Talamas Simola,L. Di Gaspare,D. Marian,M. H. Zoellner,F. Berkmann,L. Baldassarre,M. Ortolani,G. Capellini,M. Virgilio,M. De Seta READ MORE > Droplet bouncing enhancement via substrate vibration on nanopillar-arrayed surfaces Hongru Ren (任洪茹),任洪茹,Chun Li (李春),李春,Chong Wei (卫冲),卫冲,Ning Dang (党宁),党宁,Jianjun Wang (王建军),王建军,Bo Zhang (张博),张博 READ MORE > Analysis of a chemostat model with species death rate and Ornstein-Uhlenbeck process Miaomiao Gao,Daqing Jiang,Jieyu Ding READ MORE > Electron resonant interaction with whistler-mode waves in the outer radiation belt: Diffusion rates from nonlinear resonant interactions Xiaofei Shi READ MORE > Can electrostatic stresses affect charged water structures in weakly ionized plasmas? Efstratios M. Kritikos,William A. Goddard, III,Paul M. Bellan READ MORE > Dust-acoustic nonlinear periodic waves in a two-ion dusty plasma with dust charge variation: Application to Saturn's magnetosphere R. Rubia,L. L. Yadav,S. V. Singh,S. Devanandhan,M. B. Dhanya READ MORE > Synergistic effects in betaine based binary surfactant at water/oil interface: Insights from molecular dynamics simulations Xinshun Wang,Yangwen Zhu,Jun Xia,Lei Zhang,Kang Zhang,Chenxi Shi,Ruijie Wang,Liya Wang,Rumeng Liu,Zhiping Xu,Lu Zhang,Chun Tang READ MORE > Molecular dynamics simulations of the lattice thermal conductivity of Cu–Ni alloys Xiao-Ping Wei,Xue Li,Ya-Ling Zhang READ MORE > Numerical study of interface dynamics and material transport on shock-accelerated heavy gas cylinders Dongdong Li (李冬冬),李冬冬,Bin Zhang (张斌),张斌,Zhiwei Deng (邓志伟),邓志伟,Ge Wang (王革),王革,Ben Guan (关奔),关奔 READ MORE > Multiscale simulations of low-dimensional nanomaterials: From atomic-level cracking to macroscopic network failure Shuhong Dong,Yonghao Fu,Liwei Han,Zhaofu Guan,Chenning Han,Aoran Yang,Wenlong Yang,Junhua Zhao READ MORE > A parallel CUDA implementation of the Gauss–Legendre–spherical-t method for electrostatic interactions James E. Gonzales, II,Wonmuk Hwang,Bernard R. Brooks READ MORE > A DFT study of L10-MnAl thin-films: Exploring the impact of strain, buffer, and capping layers on magnetic anisotropy and Gilbert damping Rouf Rahman Sheikh,Ram Krishna Ghosh READ MORE > Efficient and scalable electrostatics via spherical grids and treecode summation Andrew C. Simmonett,Bernard R. Brooks,Thomas A. Darden READ MORE > Unveiling negative capacitance in ferroelectric heterostructures: A 3D energy landscape perspective Bo Li,Xingwang Zhang,Dianchen Zhu,Huabo Yang,Xueze Wang,Ji Jiang,Yuyang Di,Ling Zhang,Jinliang Wu,Zhigang Yin READ MORE > Gauss–Legendre-spherical-t (GLST) cubature-based factorization of long-range electrostatics in simulations Wonmuk Hwang,James E. Gonzales, II,Bernard R. Brooks READ MORE > Kinetic Monte Carlo simulation reveals defect charge accumulation favoring ferroelectric phase formation in Hf1−xZrxO2 thin films Luis Azevedo Antunes,Sebastian Obernberger,Paul Schwermer,Joshua Hintz,Richard Ganser,Uwe Schroeder,Thomas Mikolajick,Alfred Kersch READ MORE > Efficient computation of the long-range exact exchange using an extended screening function Sebastian Kokott,Volker Blum,Matthias Scheffler READ MORE > Exact first-passage time distributions from time-dependent solutions of the chemical master equation. I. Nonlinear networks with bimolecular reactions and Poisson-product initial conditions Changqian Rao,David Waxman,Wei Lin,Zhuoyi Song READ MORE > Exact first-passage time distributions from time-dependent solutions of the chemical master equation. II. Nonlinear networks with bimolecular reactions and arbitrary initial conditions Changqian Rao,David Waxman,Wei Lin,Zhuoyi Song READ MORE > Simulating iron in oxygen-containing environments: An improved Fe–O interaction for density-functional tight-binding Ville Korpelin,Janne Nevalaita,Marko M. Melander,Karoliina Honkala,Pekka Koskinen READ MORE > Scalable quantum simulations of molecular systems via improved optimization of neural quantum states Guang-Ze Zhang,Jia-Cheng Huang,Lian-Wei Ye,Jun Li,Han-Shi Hu READ MORE > Sublinear scaling method for indirect spin–spin coupling constant calculations at Hartree–Fock and density functional theory level Bohan Yan,Yong Zhang,Yang Guo READ MORE > Density-matrix embedding based multi-reference perturbation theory approach to single-ion magnets Zhebin Guan,Hong Jiang READ MORE > Repeated interaction scheme for the quantum simulation of non-Markovian electron transfer dynamics Lea K. Northcote,Matthew S. Teynor,Gemma C. Solomon READ MORE > What is a chemostat? Insights from hybrid dynamics and stochastic thermodynamics Benedikt Remlein,Massimiliano Esposito,Francesco Avanzini READ MORE > The topological way—A new methodology to construct symmetric sets of valence-bond structures Sourav Roy,Avital Shurki READ MORE > Deep reinforcement learning unveils ternary nanocluster configurations: A case study on Ag6Pd5Cu4 Malik Ahmed Mubeen,Fuyi Chen READ MORE > Newly observed electronic transitions in rhenium monoxide (ReO) Lei Zhang,Chaofan Li,Wenli Zou,Jianhuang Lv,Xianhong Wang,Jie Yang READ MORE > Photolysis of methyl nitrate (CH3ONO2) through the prism of ab initio simulations of transient-absorption pump–probe spectra Juanjuan Zhang,Deping Hu,Jiawei Peng,Maxim F. Gelin,Zhenggang Lan READ MORE > Hydrogen-bond rearrangements in the self-association and microhydration of ethylene glycol: A combined infrared and theoretical conformational sampling investigation Dmytro Mihrin,Sahar Hafizi Yazdabadi,Karen Louise Feilberg,René Wugt Larsen READ MORE > Excited-state decay dynamics of endohedral metal–metal-bonding fullerenes Chenkai Zhang,Dong Liu,Tao Yang READ MORE > Probabilistic prediction of stress–strain curves at the nanoscale: A multi-output Gaussian process approach with molecular dynamics simulations Ibrahim Altarabsheh,Ahmad Altarabsheh,Xiang Chen READ MORE > Impact of solvent polarity on the photoinduced dynamics of a push–pull molecular motor Davide Accomasso,Dominika Makoś READ MORE > First-principles study of adatom-modified semiconductor monolayers as potential quantum simulators Grace Zhang,Ashley Yu,Xuan Luo READ MORE > Study of Ti/TiO2/Ti selector for the memristive crossbar array A. Samsonova,D. Sukhomlin,O. Klimenko,N. Brilliantov,V. N. Antonov READ MORE > Nuclear magnetic resonance relaxation and diffusion properties of confined fluids in organic nanopores: A molecular dynamics study Jorge Ivan Amaro-Estrada,You Wang,Carlos Torres-Verdín READ MORE > Non-adiabatic dynamics simulations reveal the reversal of photoinduced electron transfer in zinc phthalocyanine/endohedral metallofullerene donor–acceptor complexes via substitution and solvent effects Xin Wei,Gao-Yi Li,Si-Yu Xiong,Yan Zheng,Laicai Li,Ganglong Cui,Xiang-Yang Liu READ MORE > Variational functional in local density approximation for coulombic electrolyte correlations in the electric double layer Nils Bruch,Tobias Binninger,Jun Huang,Michael Eikerling READ MORE > Chain conformations in adsorbed layer during polymer capillary imbibition Tao Liang,Li Peng,Xianbo Huang,Jiajia Zhou READ MORE > Electron scattering from oxetane and thietane and their isomers Sudhanshu Arya,Bobby Antony READ MORE > Exploring minimum free-energy pathway of GB1 dimerization in dilute and crowded solution Sweta Pradhan,Mithun Biswas READ MORE > Lattice thermal conductivity of 16 elemental metals from molecular dynamics simulations with a unified neuroevolution potential Shuo Cao,Ao Wang,Zheyong Fan,Hua Bao,Ping Qian,Ye Su,Yu Yan READ MORE > Role of site-specific solute segregation and structural transition on grain boundary diffusion in Ni–Nb alloy Roshan Kumar Jha,Ranjeet Kumar,Sumantra Mandal READ MORE > Molecular dynamics based analysis of the threshold displacement energies in β-Li2TiO3 Deepak Ranjan Sahoo,Rakesh Kumar Giri,Narasimhan Swaminathan READ MORE > Defect enhancement of Er emission in single crystal Er2O3 H. Wu,A. Dodson,A. al-Wahish,A. O'Hara,A. Rai,A. B. Posadas,Y. Q. Wang,B. Lawrie,M. Titze,J. Davidson,A. Hmelo,A. A. Demkov,K. Varga,L. C. Feldman,N. H. Tolk 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