Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  December 2025 Topic Alert ALL ARTICLES > Single-molecule techniques for probing the conformation, dynamics, and interactions of intrinsically disordered proteins David DeCoeur,Min Chen,Jianhan Chen READ MORE > Physics-based unified analytical model capturing the transport and trapping mechanisms of electrons and holes in GaN-based heterostructures under a high substrate bias Ranie S. Jeyakumar,Swaroop Ganguly,Dipankar Saha READ MORE > Insights into freestanding MgO monolayer membranes for efficient purification of SF6, C2F6, and C3F8 from gas mixtures: Density functional theory calculations and molecular dynamics simulations Yongliang Yong (雍永亮),雍永亮,Zhiyong Liu (刘智勇),刘智勇,Wentao Guo (郭文涛),郭文涛,Siya Jia (贾思雅),贾思雅,Xinxin Wang (王鑫鑫),王鑫鑫,Xinli Li (李新利),李新利,Xiaohong Li (李小红),李小红 READ MORE > Molecular dynamics study of the desublimation and frost formation of carbon dioxide on cryogenic nanostructured surfaces Hengguang Cao (曹恒广),曹恒广,Weiguang Shen (沈伟光),沈伟光,Pan Zhang (张磐),张磐,Yukun Yuan (袁煜坤),袁煜坤,Gaoya Ding (丁高雅),丁高雅,Xuewen Cao (曹学文),曹学文,Jiang Bian (边江),边江 READ MORE > Two-stream instability and Bernstein–Greene–Kruskal mode formation in coulomb one component plasma Ajaz Mir,Rauoof Wani,Sanat Tiwari,Abhijit Sen READ MORE > The along-flow-path dynamic adsorption behavior of polymers on mineral surfaces with different roughness Guangsheng Cao,Ying Liu,Qingchao Cheng,Yujie Bai,Ning Zhang,Lei Ma READ MORE > Diffusio-osmosis of surfactant solutions: Molecular modeling and interfacial physics Huajie Zhang,Ejaz Ahmed,Md Ashiqur Rahman,Rui Qiao READ MORE > The influence of boundary conditions and interfacial slip on the time taken to achieve a nonequilibrium steady-state for boundary-driven flows Carmelo Riccardo Civello,Luca Maffioli,Joseph Johnson,Edward R. Smith,James P. Ewen,Peter J. Daivis,Daniele Dini,B. D. Todd READ MORE > Molecular dynamics of nondegenerate hydrogen plasma using improved Kelbg pseudopotential with electron thermal de Broglie wavelength correction G. S. Demyanov,P. R. Levashov READ MORE > From physisorption to chemisorption: Modulation of thermal conductance at metal/graphene/metal interfaces and the role of hydrogenation Quan Han,Wengang Chang,Feilong Cheng,Yi Tao READ MORE > Investigation on the tensile properties of nanocrystalline NiFeCrCoMn high-entropy alloy containing prefabricated crack Jingxia Xu,Suxiang Zhang,Xiaolong Yin READ MORE > Force-induced unzipping of double-stranded DNA: An all-atom molecular simulation Xuankang Mou,Kai Liu,Fan Pan,Linli He,Shiben Li READ MORE > First-principles investigation of next-generation lead-free InXCl3 halide perovskites S. M. Shamsuddoha,Shapnarup Bandhya,Istiak Ahmed Ovi,Tashikur Rahman READ MORE > Theoretical analysis of frequency shift on resonant interaction induced by steady free-surface flow over rippled bottoms Jun Fan (范骏),范骏,Ai-feng Tao (陶爱峰),陶爱峰,Ji Peng (彭冀),彭冀,Lei Wang (王磊),王磊,Zhu-xiao Shao (邵珠晓),邵珠晓,Gang Wang (王岗),王岗,Jin-hai Zheng (郑金海),郑金海 READ MORE > easyPARM v4.00: A Python-based tool for the automated parameterization of metalloproteins and metal-organic polyhedra with multiple metal centers Abdelazim M. A. Abdelgawwad,Antonio Francés-Monerris READ MORE > Giant enhancement of nonreciprocal thermal radiation by the position of Weyl nodes in momentum space Jimin Fang,Jiaqi Zou,Wei Chen,Xiaoqiang Sun,Daming Zhang READ MORE > Hybrid explicit-droplet/implicit solvation model to accelerate constant-potential molecular dynamics simulations Luyu Yang,Chengkai Jin,Xunhua Zhao READ MORE > The effect of selective monodoping and co-doping at A/B-site on the ferroelectricity and piezoelectricity in KNbO3 Yuting Peng,Zhi Tan,Jianguo Zhu,Qiming Zhang READ MORE > Random-phase approximation vs Møller–Plesset perturbation theory for many-body energy contributions of hydrogen-bonded molecular solids Khanh Ngoc Pham,Marcin Modrzejewski,Jiří Klimeš READ MORE > Replicated liquid theory in 1 + ∞ dimensions Yukihiro Tomita,Hajime Yoshino READ MORE > Tensorial spin-phonon relaxation reveals mode-selective relaxation pathways in a single-molecule qubit Roman Dmitriev,Nosheen Younas,Yu Zhang,Andrei Piryatinski,Eric R. Bittner READ MORE > Simulating decoherence of two coupled spins using the generalized cluster correlation expansion Xiao Chen,Silas Hoffman,James N. Fry,Hai-Ping Cheng READ MORE > The Berry curvature in the framework of current density functional theory for molecules in external magnetic fields Maximilian L. Kronenberger,Dominik Steinmetz,Anja Appenzeller,Ansgar Pausch READ MORE > Mixed Gaussian and plane wave basis set implementation of the random phase approximation and of σ-functionals within the program package CP2K Raviraj Mandalia,Egor Trushin,Frederick Stein,Thomas D. Kühne,Andreas Görling READ MORE > A data-driven and quantum chemistry-anchored framework for modeling and classifying carbon–lithium bonding in organolithium aggregates Valery A. Verkhov,Stepan A. Meshalkin,Alexander S. Antonov,Elena Yu. Tupikina READ MORE > Efficient calculation of crystal–solution coexistence lines for aqueous electrolytes Philippe B. Baron,Athanassios Z. Panagiotopoulos READ MORE > Measurement-efficient ADAPT-VQE with the SOAP parameter optimizer Xinyan Jiang,Zirui Sheng,Cunxi Gong,Weitang Li,Zhigang Shuai READ MORE > Triple excitations in nuclear–electronic orbital coupled cluster theory for multiple quantum protons Rowan J. Goudy,Fabijan Pavošević,Sharon Hammes-Schiffer READ MORE > Semiclassical analytic theory of multi-channel electronic energy transfer in nonadiabatic atomic collisions I. V. Adamovich,Y. Wu,G. C. Schatz READ MORE > A systematic methodology to develop bottom-up coarse-grained models for sequence-specific polypeptoids Daniela M. Rivera Mirabal,Sally Jiao,Shawn D. Mengel,Rachel A. Segalman,M. Scott Shell READ MORE > Relativistic Fock-space multireference coupled cluster theory with full iterative triples for the one-, two-, and three-hole sectors Alexander V. Oleynichenko,Andréi Zaitsevskii READ MORE > A semi-focused multi-state variant of the mapping approach to surface hopping Samuele Botticelli,Davide Accomasso,Giovanni Granucci READ MORE > Non-equilibrium Trajectory Sampling (NETS) method for generating free-energy landscapes and steady-state distributions Mohsen Farshad,Akwasi Nana Prempeh Ansah-Antwi,Pedro H. Amorim Valença,Jonathan K. Whitmer READ MORE > Surface hopping with nuclear quantum effects through path-integral coarse graining Jia-Xi Zeng,Xin-Zheng Li,Wei Fang READ MORE > Calculating excitonic interactions using transition currents with application to PTCDA Grace Hsiao-Han Chuang,Ulf Saalmann,Alexander Eisfeld READ MORE > Solid-angle nearest-neighbor method for size-disperse systems of spheres Nydia Roxana Varela-Rosales,Michael Engel READ MORE > Exploring nonlinear ion dynamics in polymer electrolytes from the perspective of hopping models Alina Wettstein,Diddo Diddens,Andreas Heuer READ MORE > Artificial thermalization in ring-polymer molecular dynamics: The breakdown of RPMD for gas-phase reactions with pre-reactive complexes and how to fix it Joseph E. Lawrence,Jeremy O. Richardson READ MORE > Performance of GESC and LRESC models for heavy-atom nuclear magnetic shieldings Andy D. Zapata–Escobar,Juan I. Melo,Gustavo A. Aucar READ MORE > The reactivity of Tan+ clusters with NO molecules: N–O bond dissociation and NOx conversion Ran Cheng,Yifan Gao,Zhixun Luo READ MORE > On the interconnection between products formed by dissociative electron attachment to gas-phase abscisic acid and its microbial (but not plants) metabolic pathways Stanislav A. Pshenichnyuk,Nail L. Asfandiarov,Oleg E. Tereshchenko READ MORE > Ground-and excited-state fragmentation dynamics of doubly ionized OCS: A theoretical study Ryuto Kambara,Takuro Tsutsumi,Kenji Furuya,Tetsuya Taketsugu READ MORE > Resonances in inelastic collisions of Ne + D2 in the cold energy regime S. Pérez-Hernando,Manuel Lara,Bikramaditya Mandal,Cristina Sanz-Sanz,Pablo G. Jambrina,Naduvalath Balakrishnan,F. Javier Aoiz READ MORE > Isomer effects on neutral-loss dissociation channels of nitrogen-substituted PAH dications Sumit Srivastav,Sylvain Maclot,Alicja Domaracka,Sergio Díaz-Tendero,Patrick Rousseau READ MORE > Molecular dynamics of water hexamer anions at cryogenic temperatures Ákos Galvács,Krisztián Golobits,Ádám Madarász,Daniel Laria,László Turi READ MORE > From cationic to anionic Al12B and Al13 clusters. Aromatic characteristics for intermediate superatomic species Peter L. Rodríguez-Kessler,Alvaro Muñoz-Castro READ MORE > Ab initio simulations of dynamics of EMI-BF4 ionic liquid propellant used in electrospray thrusters for nanosatellite applications George Baffour Pipim,Kevin D. Sampson,Jose Torres,Noah Tingey,Kylar Flynn,Daniel Depew,Joseph Wang,Anna I. Krylov READ MORE > Electron transfer controlled by hydrogen bond donor/acceptor exchange in [H2O]6− Diego Hunt,Ákos Galvács,Krisztián Golobits,Daniel Laria,László Turi READ MORE > How accurate are DFT forces? Unexpectedly large uncertainties in molecular datasets Domantas Kuryla,Fabian Berger,Gábor Csányi,Angelos Michaelides READ MORE > Rotational relaxation of SH+ by collisions with He Yulong Han,ShuaiShuai Liu,Eryin Feng 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