Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  November 2025 Topic Alert ALL ARTICLES > Quantum description of the asymmetric top using average and relative coordinates in an operator-based formalism E. Toprak,Dominika Zgid,J. K. Freericks READ MORE > What is the maximum radius of cold planets? David Garfinkle,Alberto G. Rojo READ MORE > Design and analysis of III-V double junction tandem solar cell Raj Kumar,Rekha Devi,Sharnjeet Kaur,Shashi Bala READ MORE > Data integration and data fusion approaches in self-driving labs: A perspective Alexey V. Gulyuk,Nahed Abu Zaid,Rada Chirkova,Yaroslava G. Yingling READ MORE > Shaping the emission bandwidth of multi-resonance emitters Zezhu Xiao,Songqian Ni,Weiguo Zhu,Pi-Tai Chou,Xiugang Wu READ MORE > Are Mn-intercalated transition metal dichalcogenides helimagnetic? Yun Chen,Kesong Yang READ MORE > Enhanced quantum transport in all-carbon molecular junctions based on topologically tailored cyclocarbon nanostructures Wenhui Fang,Lishu Zhang,Junnan Guo,Jian Huang,Jifeng Tang,Yanyan Jiang,Weikang Wu,Hui Li READ MORE > Promiscuous binding peptides—Computational screening reveals higher-affinity peptides for gold binding beyond phage display selections M. Aditya,P. Adwaith,A. Krishna,K. S. Reman,K. Pushpavanam READ MORE > Semi-automated modeling of reaction states in time-resolved serial femtosecond crystallography using molecular dynamics sampled conformations Sriram Srinivasa Raghavan,Keiko Shinoda,Eriko Nango,Florence Tama,Osamu Miyashita READ MORE > In silico approach for Parkinson's disease by targeting MAOB with pterostilbene Supriya Singh,Yasha Hasija READ MORE > Revisitation of the Bremsstrahlung isochromat spectroscopy of UT3 intermetallics J. G. Tobin READ MORE > Higher-order continuum models for twisted bilayer graphene Solomon Quinn,Tianyu Kong,Mitchell Luskin,Alexander B. Watson READ MORE > First-principle calculation of the physical properties of tri-halide perovskite FrSrX3 (X = F, Cl, Br, and I): A DFT study Md Shah Nawaz Romel,Fatema Tuz Zohra,Ahnaf Al Rashid,Istiak Ahmed Ovi READ MORE > Influence of L-shaped deflector dimensions on the vortex-induced vibration of a closed-box girder: Experimental and numerical study Xue Zhao,Jing Wei,Bin Lu,Jiawu Li READ MORE > Fabrication of intrinsic Fabry–Pérot sensors through proton irradiation Madhav Ramesh,Siheng Shao,Maximilian Hlatky,Ben Phoenix,Bartholomew M. Ludbrook,Dominic A. Moseley,Rodney A. Badcock,Yu-Lung Chiu,Gerard F. Fernando READ MORE > Neural operators for forward and inverse potential–density mappings in classical density functional theory Runtong Pan,Xinyi Fang,Kamyar Azizzadenesheli,Miguel Liu-Schiaffini,Mengyang Gu,Jianzhong Wu READ MORE > Photodynamics of Renner–Teller rovibronic coupling within a mixed parallel–perpendicular polarization manifold Mohammad Noh Daud READ MORE > Ultrafast proton transfer in a photoionized glycine by a mixed quantum–classical and quantum dynamics Kossi Kety,Jesús González-Vázquez,Piero Decleva,Jorge Delgado,Alicia Palacios,Fernando Martìn,Daniel Peláez,Fabien Gatti,Raluca Cireasa,Loïc Joubert-Doriol,Alexander O. Mitrushchenkov READ MORE > Machine learning on frontier orbital energy of atomically precise gold nanoclusters Tingting Jiang,Qiqi Zhang,Zhan Si,Jingjing Hu,Ying Lv,Tingting Wang,Haizhu Yu,Manzhou Zhu READ MORE > Homotopy continuation method for solving Dyson equation fully self-consistently: Theory and application to NdNiO2 Pavel Pokhilko,Dominika Zgid READ MORE > Abinit 2025: New capabilities for the predictive modeling of solids and nanomaterials Matthieu J. Verstraete,Joao Abreu,Guillaume E. Allemand,Bernard Amadon,Gabriel Antonius,Maryam Azizi,Lucas Baguet,Clémentine Barat,Louis Bastogne,Romuald Béjaud,Jean-Michel Beuken,Jordan Bieder,Augustin Blanchet,Francois Bottin,Johann Bouchet,Julien Bouquiaux,Eric Bousquet,James Boust,Fabien Brieuc,Véronique Brousseau-Couture,Nils Brouwer,Fabien Bruneval,Aloïs Castellano,Emmanuel Castiel,Jean-Baptiste Charraud,Jean Clérouin,Michel Côté,Clément Duval,Alejandro Gallo,Frederic Gendron,Gregory Geneste,Philippe Ghosez,Matteo Giantomassi,Olivier Gingras,Fernando Gómez-Ortiz,Xavier Gonze,Félix Antoine Goudreault,Andreas Grüneis,Raveena Gupta,Bogdan Guster,Donald R. Hamann,Xu He,Olle Hellman,Natalie Holzwarth,Francois Jollet,Pierre Kestener,Ioanna-Maria Lygatsika,Olivier Nadeau,Lórien MacEnulty,Enrico Marazzi,Maxime Mignolet,David D. O'Regan,Robinson Outerovitch,Charles Paillard,Guido Petretto,Samuel Poncé,Francesco Ricci,Gian-Marco Rignanese,Mauricio Rodriguez-Mayorga,Aldo H. Romero,Samare Rostami,Miquel Royo,Marc Sarraute,Alireza Sasani,François Soubiran,Massimiliano Stengel,Christian Tantardini,Marc Torrent,Victor Trinquet,Vasilii Vasilchenko,David Waroquiers,Asier Zabalo,Austin Zadoks,Huazhang Zhang,Josef Zwanziger READ MORE > Nudged-elastic band calculations of polymorph transitions and solid-state reactions in molecular crystals Natalia Goncharova,Johannes Hoja READ MORE > Capping of thin rare-earth silicide nanostructures on Si(111) Markus Benjamin Bachler,Milan Kubicki,Hüseyin Çelik,Sören Selve,Tolga Wagner,Kris Holtgrewe,Martin Franz,Michael Lehmann,Mario Dähne READ MORE > Effect of tool parameters with V-shaped structure at the atomic scale on the cutting behavior of single-crystalline γ-TiAl alloy Huibin Zhu,Ruicheng Feng,Hui Cao,Baocheng Zhou,Wenke Chen,Chunli Lei,Haiyan Li,Tao Chen READ MORE > Dopant-induced spin control in nanocrystals for strong permanent magnets and other magnetic devices Rameshwar N. Bhargava,Adosh Mehta,Thomas Thundat READ MORE > Quantum dynamics of H2 dissociation on Pd1/Ag(111) and Cu1/Ag(111): Reactivity enhancement with conserved dynamics Kaixin Meng,Haiming Huang,Tianhui Liu READ MORE > Quantum dynamics of C7N− and C10H− anions in collision with H2 at interstellar medium conditions K. Giri,U. Lourderaj,S. Rana,L. González-Sánchez,A. M. Santa Daría,E. Yurtsever,N. Sathyamurthy,R. Wester,F. A. Gianturco READ MORE > From heteropolymer stiffness distributions to effective homopolymers. I. Theoretical modeling and computational verification Yannick Witzky,Friederike Schmid,Arash Nikoubashman READ MORE > From heteropolymer stiffness distributions to effective homopolymers. II. Conformational analysis of intrinsically disordered proteins Yannick Witzky,Friederike Schmid,Arash Nikoubashman READ MORE > Machine learning workflow for analysis of high-dimensional order parameter space: A case study of polymer crystallization from molecular dynamics simulations Elyar Tourani,Brian J. Edwards,Bamin Khomami READ MORE > Erratum: "Third density and acoustic virial coefficients of helium isotopologues from ab initio calculations" [J. Chem. Phys. 160, 244305 (2024)] Daniele Binosi,Giovanni Garberoglio,Allan H. Harvey READ MORE > Crystal structure, chemical bonding, and mechanical properties of EuMg2Bi2 Dongming Xiao,Jun Luo,Jiawei Zhang,Pengfei Qiu,Xun Shi,Lidong Chen READ MORE > Establishment and modulation of linear VTH model with low interface states using atomic layer etching for E-mode GaN-based P-MOSFETs for digital logic application Yifan Gao,Ling Yang,Qing Zhu,Bin Hou,Qingyuan Chang,Xuan Su,Mei Wu,Meng Zhang,Hao Lu,Xiaohua Ma,Yue Hao READ MORE > Effects of Al contents on the electrical performance and low-frequency noise properties of InAlZnO thin-film transistors Genglong Zhao,Ablat Abliz READ MORE > The more, the better: Al1−x(Mg,Hf)N wurtzite ferroelectrics through co-alloying Victoria M. Bradford,Thi Nguyen,Geoff L. Brennecka,Cheng-Wei Lee,Prashun Gorai READ MORE > Performance enhancement of GaN-based VCSELs by composition-graded structures Ya-Chao Wang,Yu-Bing Xia,Ai-Qin Tian,Jian-Ping Liu,Xiao-Bing Geng,Lei-Ying Ying,Yang Mei,Bao-Ping Zhang READ MORE > Regulating the spin configuration of FeNC catalysts with CeO2 to enhance their activity and stability in PEMFCs Chengjie Chen,Ruizhong Chen,Dengke Zhang,Yanshuo Jin,Ye Huang,Ming-Hsien Lee,Jian Qing,Nan Wang,Hui Meng READ MORE > Promising photovoltaic performance in ternary chalcogenides ASbS2 (A=Na, K): Atomistic insights from ab initio calculations Un-Gi Jong,Il-Chol Ri,Chol-Jun Yu READ MORE > Accelerating self-driving labs into the future Integration and fusion of data will add more autonomy, efficiency, and speed. Ben Ikenson READ MORE > Refining Peptide Design for Surface Binding Molecular dynamics simulations reveal key sequence rules for enhancing solid-binding peptide affinity and eliminating discovery bias. Alane Lim 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