Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  May 2025 Topic Alert ALL ARTICLES > Polyphenol-modified MXene membrane with Ag nanoparticles intercalation for high-performance nanofiltration Song Luo,Libin Yang,Shaofei Wang,Priyanka Vivegananthan,Yuting Xue,Wenchang Yi,Lu Wang,Song Liu,Runhua Zhou,Bo Liu,Kun Zhou,Hong Wu READ MORE > Progress in organic solar cells: Materials, challenges, and novel strategies for niche applications Julio C. Carrillo-Sendejas,José-Luis Maldonado READ MORE > Implementation of single-qubit gates with two rotations around axes in a plane Yun-Pil Shim,Edward Takyi,Jianjia Fei,Sangchul Oh,Xuedong Hu,Mark Friesen READ MORE > Kinetic Monte Carlo simulations of aging in δ-Pu T. Oppelstrup,N. Bertin,N. Goldman,L. X. Benedict,L. A. Zepeda-Ruiz READ MORE > Band alignment of Cr2MnO4 on and (001) β-Ga2O3 Hsiao-Hsuan Wan,Chao-Ching Chiang,Fan Ren,Babajide Akintunde,Naomi Derksen,Ashik Imran,Adam J. Hauser,Marko J. Tadjer,James C. Gallagher,Stephen J. Pearton READ MORE > Material design toward a thermodynamically stable Co–Cr–Fe–Al Heusler-type phase A. Omar,F. Börrnert,M. Richter,J. Trinckauf,F. Heinsch,C. G. F. Blum,V. Romaka,S. Rodan,F. Steckel,M. Haft,S. Hampel,S. Beckert,A. Thomas,C. Hess,A. U. B. Wolter,W. Löser,B. Büchner,S. Wurmehl READ MORE > Quantitative description of self-, Maxwell–Stefan, and Fick diffusion coefficients in sucrose and citric acid solution based on molecular dynamics simulations Han Bao (包涵),包涵,Chao Zhang (张超),张超,Silin Pan (潘思霖),潘思霖,Zhichao Zhang (张智超),张智超,Yang Yang (杨杨),杨杨,Shaopeng Li (李少鹏),李少鹏,Yueshe Wang (王跃社),王跃社,Alfred Wiedensohler READ MORE > Understanding the phase formation of binary nanoparticles in electrically exploding twin-wires Kun Wang,Siao Zhang,Zhiyuan Li,Tianyu Wang,Jiacheng Wang,Yingbo Xu READ MORE > Prediction of vegetation pattern evolution in arid ecosystems using 3D-Var data assimilation Huimin Bai,Lili Chang,Li Li READ MORE > Question about the electronic stopping-power in dense plasmas Gérald Faussurier READ MORE > High-pressure synthesis, mechanical properties, and magnetic behavior of chromium diboride Hao Jiang,Xingbin Zhao,Hao Zhang,Shuailing Ma,Tian Cui READ MORE > Local detection of enhanced hot electron scattering in InSb/CdTe heterostructure interface Xiaoxiao Ma,Zhenghang Zhi,Weijie Deng,Tianxin Li,Qianchun Weng,Xufeng Kou,Wei Lu READ MORE > Structural, electronic, and optical properties of bulk VxMo1−xS2ySe2(1−y) materials: A first-principle calculations Melak Birara Dagnaw,Abebe Belay Gemta,Kunsa Haho Habura,Fekadu Tolessa Maremi,Dereje Gelanu Dadi,Tesfaye Feyisa Hurisa,Gemechis Mathewos Fite,Manza Zityab Kasiab READ MORE > A perspective marking 20 years of using permutationally invariant polynomials for molecular potentials Joel M. Bowman,Chen Qu,Riccardo Conte,Apurba Nandi,Paul L. Houston,Qi Yu READ MORE > THz array of graphene disks: Classification of surface plasmon modes and their excitation Victor Dmitriev,Cristiano Oliveira,D. C. Zografopoulos,Amanda Evangelista READ MORE > A frequency-domain approach to molecular photoionization via driven Schrödinger equation Tobias Marx,Sergey I. Bokarev READ MORE > Simple and efficient computational strategies for calculating orbital energies and pair-orbital energies from pCCD-based methods Seyedehdelaram Jahani,Somayeh Ahmadkhani,Katharina Boguslawski,Paweł Tecmer READ MORE > Decay of quasibound states of multidimensional systems with a barrier: A semiclassical transfer matrix approach Kenneth G. Kay READ MORE > Photoelectron imaging spectroscopy of Ag3− in the S0 and S1 states Yuta Suzuki,Tasuku Nishizato,Kazuaki Matsumoto,Yuta Ushiki,Yuma Aoki,Akira Terasaki,Takuya Horio READ MORE > Dissociation and radiative stabilization of the indene cation: The nature of the C–H bond and astrochemical implications M. H. Stockett,A. Subramani,C. Liu,S. J. P. Marlton,E. K. Ashworth,H. Cederquist,H. Zettergren,J. N. Bull READ MORE > Magnetic response induced by charge doping in two-dimensional magnetic Cr2TiC2O2 MXene Fei Shi,Huaiyuan Zhao,Shaozheng Zhang,Jianhui Yang READ MORE > : A Python package for refining molecular dynamics trajectories with experimental data Ivan Gilardoni,Valerio Piomponi,Thorben Fröhlking,Giovanni Bussi READ MORE > Defect relaxation energy as a criterion for doping engineering based on high-throughput computation: Application to co-doping CaTiSiO5 Runtian Yang,Hanwen Ni,Zhifu Liu,Yi-Yang Sun READ MORE > Band structure evolution from kagome to Lieb under periodic driving field Gulshan Kumar,Shashikant Kumar,Prakash Parida READ MORE > Ultrasensitive terahertz metasurface for biomolecule detection based on toroidal dipole resonance Pooja Agarwal,Kamal Kishor,Ravindra Kumar Sinha READ MORE > Inferring the lifetime of the ionic liquid monomer EMI+ in electrospray plumes from numerical and theoretical analyses A. T. M. Tahsin,E. Petro READ MORE > Heisenberg exchanges in tetragonal-like BiFeO3 from first principles He Yu,Weisheng Zhao,Haichang Lu READ MORE > Analyzing the capacity fading mechanism in high-capacity Cr8O21 as a cathode material for Li-ion batteries Baozhen Sun,Yi Yan,Bo Xu,Haimei Luo,Musheng Wu,Shuying Zhong,Chuying Ouyang READ MORE > Explicitly accounting for background charges in a fast multipole method to simulate periodically replicated non neutral microscopic systems Bar Collignon,Michel Masella READ MORE > The role of relativistic effects in anisotropy for NMR shielding tensors: A study using the LRESC model Juan J. Aucar,Alejandro F. Maldonado,Juan I. Melo READ MORE > Understanding the polaritonic ground state in cavity quantum electrodynamics Tor S. Haugland,John P. Philbin,Tushar K. Ghosh,Ming Chen,Henrik Koch,Prineha Narang READ MORE > Patterns in two-dimensional spectra can identify broken rovibrational selection rules Trinity G. Smith,Keeyoon Sung,Peter C. Chen READ MORE > Elucidating the effects of isoelectronic atomic substitution on the excited-state dynamics and reactivity of aromatic compounds Sangmin Jeong,Eunji Park,Joonghan Kim,Kyung Hwan Kim READ MORE > Thermodynamic properties of aluminum nanoparticles using gaussian approximation potentials Amit Kumar,Balasaheb J. Nagare,Raman Sharma READ MORE > Photoelectron and photodetachment spectroscopy of cryogenically cooled 2-anthrolate anion Jisoo Kang,Edward I. Brewer,Yue-Rou Zhang,Dao-Fu Yuan,Shu-Chen Tian,William Roberts,Lai-Sheng Wang READ MORE > UV-photoelectron spectroscopy and MS-CASPT2/CASSCF study of the thermolysis of azidoethyl-methyl sulfide: Characterization and mechanism of the formation of S-methyl-N-sulfenylethanimine Manuel Algarra,Stephane Labat,José Enrique Rodríguez-Borges,María Soledad Pino-González,Jean Marc Sotiropoulos,Juan Soto READ MORE > Magnetoelectric interferences of the dipolar interactions in chiral molecules P. Garbacz READ MORE > On the growth rate of ices: Effect of pressure and ice phase S. Blazquez,E. Sanz READ MORE > Calculations of pathways of precise P incorporation into chlorinated Si(100) surface T. V. Pavlova READ MORE > Pressure-induced nitrogen-rich GeN20 with pentazolate units Lulu Liu,Shoutao Zhang,Dinghui Wang,Lei Zhang,Haijun Zhang READ MORE > Revealing the role of local octahedral distortions in hybrid halide perovskites through physical-informed data-driven machine learning Xian Chen,Zhe-Ning Chen,Tianmin Wu,Jun Chen READ MORE > Mitigation of the confinement-induced dielectric constant reduction via binary mixing strategy for energy storage applications Yiyue He,Zemeng Feng,Zhaogang Peng,Xiaorong Shi,Xiangrui Meng,Min Lu,Kui Xu READ MORE > ReaxFF studies of surface fluorination of alumina and etching of alumina/aluminum metal heterostructures under gas-phase hydrogen fluoride exposure Yuwei Zhang,Yun Kyung Shin,Adri C. T. van Duin READ MORE > The influence of surface coating on PFAS filter performance Luke Skala,James K. Johnson,Danielle Nachman,Nam Q. Le,K. Michael Salerno READ MORE > Theoretical investigation on the conformation of polymer brushes in mixtures of binary solvents Xiangyu Li,Yajing Wang,Pengfei Zhang READ MORE > Intrinsic dipole engineering for enhanced hydrogen evolution of 2D Janus MXenes Zi-Xuan Yang,Tao Huang,Lei Li,Hui Wan,Tao Zhang,X. S. Wang,Gui-Fang Huang,Wangyu Hu,Wei-Qing Huang READ MORE > On the determinants of electron transfer reorganization energy in a cytochrome P450: cytochrome b5 complex. A combined quantum mechanics and molecular dynamics simulation study J. Teuffel,G. Mukherjee,S. B. Han,M. Elstner,R. C. Wade READ MORE > On the connection between the exact factorization and the Born–Huang representation of the molecular wavefunction Peter Schürger,Yorick Lassmann,Federica Agostini,Basile F. E. Curchod 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 because you opted in to receive free content alerts from AIP Publishing. Please do not reply to this email, this email address is not monitored. If you no longer wish to receive emails from us then please unsubscribe or amend your settings. For technical assistance with this service, please contact help@aip.org. To reserve ad space or request further information on e-mail sponsorships, please email aipadvertising@wiley.com or visit publishing.aip.org/resources/commercial-partners/advertising-solutions/.