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 > Effect of angle of incidence on backscatter methods of ultrasonic bone assessment Brent K. Hoffmeister,Kate E. Hazelwood,Hugh E. Ferguson,Layla K. Lammers,Keith T. Hoffmeister,Emily E. Bingham READ MORE > Broadband low-frequency noise control via Hexa-resonator array: Local resonances, coupling effect, and bandgap engineering Honey Veer Singh,Santosh Dasila,Shamal Chinke,Himangshu Baskey,Prashant S. Alegaonkar READ MORE > Crystal structure and thermoelectric efficiency of FeSi films on Si substrates: Shunting effects and first-principles calculations of lattice thermal conductivity N. G. Galkin,D. L. Goroshko,K. N. Galkin,E. Yu. Subbotin,S. A. Balagan,O. A. Goroshko,I. M. Chernev,A. M. Maslov,S. A. Dotsenko,O. V. Kropachev,A. K. Gutakovskii,A. V. Gerasimenko READ MORE > Interview with Professor Yi-Qin Gao Xiaosong Li READ MORE > Development of stratified stochastic tensor contraction method for applications in electronic structure theory Chandler Martin,Arick Grootveld,Anaira Jalan,Venkata Gandikota,Arindam Chakraborty READ MORE > 2D semiconductors and computational electronics Yee Sin Ang READ MORE > Graphene-buffered modulation of contact properties in Co/PtSSe vertical heterocontacts for spinFET applications Saheb Bera READ MORE > Development for high-aspect-ratio hole etching with hydrogen fluoride gas based cryogenic process Ryutaro Suda,Masahiko Yokoi,Du Zhang,Yu-Hao Tsai,Maju Tomura,Yoshihide Kihara READ MORE > Spectral analysis of the velocity relaxation in nanoscale channels Linnea Heitmeier,Thomas Voigtmann,J. S. Hansen READ MORE > Dynamically phase-separated states in driven binary dusty plasma Farida Batool,Sandeep Kumar,Sanat Kumar Tiwari READ MORE > Modeling proton acceleration and penetration: A Python-based approach for medical physics applications Yunyue Luo,Ekaterina Gurskaia,Radhwan Alnaimi READ MORE > Tuning the strength–plasticity synergy mechanism in multilayered AlxCoCrFeNi/CoCrFeNi HEAs via layer number and Al content: A molecular dynamics study Gang Luo READ MORE > Extrapolative prediction of polymer properties using physics-informed hierarchical descriptors Hiroto Yokoyama,Takahiro Umemoto,Akiko Kumada,Masahiro Sato READ MORE > Directional protrusion effect of Ge surface induced by argon cluster oblique bombardment Feier Yu,Tan Zhang,Guanglong Chen,Peilei Zhang,Haiyang Lu,Yunjiu Cao,Li Ren,Huili Shao,Xinxin Zhao READ MORE > Impact of interfacial termination on L10-MnAl spin torque perpendicular magnetic tunnel junctions: A DFT-NEGF study Rouf Rahman Sheikh,Ram Krishna Ghosh READ MORE > Stochastic resolution of identity to CC2 for large systems: Excited-state gradients and derivative couplings Chongxiao Zhao,Chenyang Li,Wenjie Dou READ MORE > Diagonal Born–Oppenheimer corrections in condensed-phase ring polymer surface hopping Dil K. Limbu,Sandip Bhusal,Diana M. Castañeda-Bagatella,Farnaz A. Shakib READ MORE > Multi-head committees enable direct uncertainty prediction for atomistic foundation models Hubert Beck,Pavol Simko,Lars L. Schaaf,Ondrej Marsalek,Christoph Schran READ MORE > Chaos in nonequilibrium two-temperature (Tx, Ty) Nosé–Hoover cell models Hesam Arabzadeh,Carol Griswold Hoover,William Graham Hoover,Brad Lee Holian READ MORE > Unveiling the dynamical genesis of quantum entanglement in linear systems: Internal causality breaking in the reduced subsystem evolution Shuang-Kai Yang,Wei-Min Zhang READ MORE > The effect of an optical cavity on diabatic tunneling in an ensemble of symmetric double-well systems Eli Pollak,Jianshu Cao READ MORE > Real-space Hubbard-corrected density functional theory Sayan Bhowmik,Andrew J. Medford,Phanish Suryanarayana READ MORE > Analytical nuclear gradients for second-order Møller–Plesset perturbation theory using pair-natural orbitals based on localized virtual molecular orbitals Manami Hayashi,Masaaki Saitow,Takeshi Yanai READ MORE > Connections between Richardson–Gaudin states, perfect-pairing, and pair coupled-cluster theory Paul A. Johnson,Charles-Émile Fecteau,Samuel Nadeau,Mauricio Rodríguez-Mayorga,Pierre-François Loos READ MORE > Machine learning potentials accurately reproduce vibrational dynamics in complex environments Chloe B. Starkey,Saptarsi Mondal,Carlos R. Baiz READ MORE > Optimization of fragment state spaces within the excitonic renormalization framework Marco Bauer,Patrick Norman,Andreas Dreuw,Anthony D. Dutoi READ MORE > Is MRSF-TDDFT suitable for cyclobutanone dynamics? The role of higher energy states in surface hopping simulations M. Brady,R. Crespo-Otero READ MORE > Machine-learning potentials for efficient simulations of anisotropic colloids B. Ruşen Argun,Antonia Statt READ MORE > Quasiparticle energies and electron density reorganization in B- and N-doped carbon quantum dots: A GW study João Batista Lopes Martins,Benedito José Costa Cabral READ MORE > Toward a parallel, quadrature-based second-order algebraic diagrammatic construction method for electronic excitations: Møller–Plesset ground state and first order Antonia Papapostolou,Adrian L. Dempwolff,Andreas Dreuw READ MORE > Properties of the simplest localized molecular orbitals: The P-LMOs Péter R. Surján,Ágnes Szabados,András Gombás READ MORE > Fast methods for multisite charge transfer processes. I. Constrained, state averaged CASSCF(1,n) and CASSCF(2n − 1,n) simulations Tian Qiu,Joseph E. Subotnik READ MORE > Fast methods for multisite charge transfer. Processes II. Analytic nuclear gradients and nonadiabatic dynamics for cCASSCF(1,n) and cCASSCF(2n-1,n) wavefunctions Tian Qiu,Joseph E. Subotnik READ MORE > Quasi-triple bonds and ultrashort Be–Be distances in binary superhalogen clusters [X–Be2(BeX)3–X]− (X = Cl, Br, I) Xiao-Ling Guan,Yang Yang,Rui Sun,Caixia Yuan,Yan-Bo Wu READ MORE > Computational protocol for emission spectra and PLQY for thermally activated delayed fluorescence derived from sulfur/selenium-incorporated multi-resonant molecules Rongrong Li,Zhigang Shuai READ MORE > Architecting hybrid chromophores for enhanced two photon absorption response: Synergistic integration of BODIPY–squaraine–benzimidazole Tejendra Banana,Neelam Chandravanshi,Avantika,Md. Mehboob Alam READ MORE > Chalcogenated biazulenediimides: A promising class of triplet harvesters Annette Mariya Tedy,Swagatam Das,Arun K. Manna READ MORE > Global diabatic potential energy surfaces of the BeH2 system constructed using neural network method Chunhong Zhao,Ruyi Liu,Wentao Li,Di He READ MORE > Two-photon dissociation dynamics of N2O: The N(2PJ) and N(2DJ) atom channels Shuaikang Yang,Yongxin Dong,Zhiguo Zhang,Zijie Luo,Wei Hua,Zhenxing Li,Quan Shuai,Xingan Wang,Kaijun Yuan,Xueming Yang READ MORE > Selective excitation of molecular vibrations via a two-mode cavity Raman scheme Lucas Borges,Thomas Schnappinger,Markus Kowalewski READ MORE > Ultrafast dissociation dynamics of nitromethane: Enhanced efficiency under near-infrared vs ultraviolet excitation Yanjie Huang,Yamei Zhou,Danyang Zhang,Lixiang Zhong,Wei Guo,Mengxue Guan READ MORE > Photoionization dynamics of O2 and O3 for atmospheric and astrophysical applications Sapna Mahla,Bilel Mehnen READ MORE > Nonadiabatic dynamics of photoexcited thiopyridone isomers: An interplay between El-Sayed's conditions and energy gap law Sambit K. Das,Douglas Garratt,Kelly Gaffney,Michael Odelius READ MORE > Key roles of conical intersections in the photolysis of phosphine and diphosphine Di Mu,Quan-Song Li READ MORE > Microwave spectroscopy of partially and fully deuterated HCl dihydrate clusters Arun Bhujel,Salma Akter,Surendra Sharma,Muhammad Qasim Ali,Cole Hawkins,Fan Xie,Melanie Schnell,G. Barratt Park READ MORE > Non-Gaussian rotational diffusion and swing motion of dumbbell probes in two-dimensional colloids Jeongmin Kim,Taejin Kwon,Bong June Sung READ MORE > Kinetic rate of methane hydrate film growth from microsecond molecular dynamics simulations Ioannis N. Tsimpanogiannis,Loukas D. Peristeras,Athanasios K. Stubos,Ioannis G. Economou,Vasileios K. Michalis READ MORE > Electronic fluctuations, cation clustering, and ionic dynamics in molten silver iodide Harender S. Dhattarwal,Richard C. Remsing READ MORE > Liquid-phase epitaxy to ice VI and ice XII in accordance with Ostwald's step rule Xuan Zhang,Minglin Wu,Kenji Mochizuki READ MORE > Compositional fluctuations and polymorph selection in crystallization of model soft colloids Abhilasha Kumari,Gadha Ramesh,Debasish Koner,Rakesh S. Singh,Mantu Santra 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