Quantum Chemistry Topic Alert

Read the latest articles in Quantum Chemistry View in Browser OUR JOURNALS MANAGE MY ALERTS ABOUT AIP PUBLISHING Quantum Chemistry  March 2025 Topic Alert ALL ARTICLES > Higher-fold topological excitations in phononic and electronic phases of chiral-type BaXY (X = Pt, Pd; Y= P, As, Sb, Bi) materials: A first-principles investigation Bibhash Paul,Sreeparvathy P. C.,Rovi Angelo B. Villaos,Zhi-Quan Huang,Hsin Lin,Feng-Chuan Chuang READ MORE > Role of sequence length and functionalization in interactions of bioconjugated peptides with mitomembranes Son V. Nguyen,Roy P. Planalp,Harish Vashisth READ MORE > Rational electrocatalyst design for selective nitrate reduction to ammonia Zhaodong Niu,Guoxiong Wang READ MORE > Anomalous thermal transport in semiconductors induced by aliovalent doping Lankun Wang,Jianbo Zhu,Xingyan Dong,Yu-Ke Zhu,Lei Jiao,Boya Xia,Jiawei Zhou,Fengkai Guo,Mitchell Bordelon,Stephen D. Wilson,Wei Cai,Jiehe Sui,Zihang Liu READ MORE > Gate control of electron correlations towards Mott field effect transistors (MottFET) Lishai Shoham,Itai Silber,Gal Tuvia,Maria Baskin,Soo-Yoon Hwang,Si-Young Choi,Myung-Geun Han,Yimei Zhu,Eilam Yalon,Marcelo J. Rozenberg,Yoram Dagan,Felix Trier,Lior Kornblum READ MORE > Magnetic hardness of hexagonal and orthorhombic Fe3C, Co3C, (Fe–Co)3C, and their alloys with boron, nitrogen, and transition metals: A first-principles study Justyn Snarski-Adamski,Mirosław Werwiński,Justyna Rychły-Gruszecka READ MORE > Mechanical behavior of functionally graded cantilever beams under photothermal excitation considering molecular dynamics Feixiang Tang (唐飞翔),唐飞翔,Shun Xue (薛舜),薛舜,Yuhan Li (李宇涵),李宇涵,Sen Gu (谷森),谷森,Qingpeng Chen (陈清朋),陈清朋,Siyu He (何思宇),何思宇,Fang Dong (东芳),东芳,Sheng Liu (刘胜),刘胜 READ MORE > Low-temperature ALD of metallic cobalt using the CoCOhept precursor: Simulation-assisted process development for deposition on temperature sensitive 3D-structures Mathias Franz,Linda Jäckel,Xiao Hu,Lysann Kaßner,Camilla Thurm,Dirk Rittrich,Christian Helke,Jörg Schuster,Marcus Daniel,Frank Stahr,Natalia Rüffer,Robert Kretschmer,Stefan E. Schulz READ MORE > Ion density waves driving the formation of filamentary dust structures A. Mendoza,D. Jiménez Martí,L. S. Matthews,B. Rodríguez Saenz,P. Hartmann,E. Kostadinova,M. Rosenberg,T. W. Hyde READ MORE > A semi-nonlinear theoretical model for wind-generated waves in the marginal ice zone Changpeng Zhang (张长鹏),张长鹏,Xin Zhao (赵欣),赵欣 READ MORE > Molecular dynamics simulation of liquid neon flow in a nanochanel Tatiana Kartvelishvili,Mikhail Yumashev READ MORE > To the theory of multi-photon interband linear-circular dichrosim in monoatomic layers of dichalcogenide metals R. Ya. Rasulov,V. R. Rasulov,M. X. Nasirov,B. B. Akhmedov,K. K. Urinova READ MORE > Theoretical analysis of multi-photon interband optical transitions in monoatomic layers of dichalcogenide metals R. Ya. Rasulov,V. R. Rasulov,I. A. Muminov,M. A. Mamatova,K. K. Urinova READ MORE > Contribution of Mn2+ and Fe3+ addition to natural hydroxyapatite (HAp) in UV absorption for sunscreen application Saidatul Radhiah Ghazali,Mohd Zulhelmi Roziani,Rafizah Rahmatullah,Suhaila Sapari,Fazira I. Abdul Razak READ MORE > Valley polarization in two-dimensional zero-net-magnetization magnets San-Dong Guo READ MORE > Density fluctuations, solvation thermodynamics, and coexistence curves in grand canonical molecular dynamics simulations Mauricio Sevilla,Luis A. Baptista,Kurt Kremer,Robinson Cortes-Huerto READ MORE > Lattice dynamics modeling of thermal transport in solids using machine-learned atomic cluster expansion potentials: A tutorial Liben Guo,Yuanbin Liu,Lei Yang,Bingyang Cao READ MORE > Vertical Al2O3/GaN MOS capacitors with PEALD-GaOx interlayer passivation Renqiang Zhu,Jinpei Lin,Hong Gu,Lixuan Chen,Bo Zhang,Hezhou Liu,Xinke Liu READ MORE > High-frequency/high-field electron paramagnetic resonance generalized spectroscopic ellipsometry characterization of Cr3+ in β-Ga2O3 Viktor Rindert,Zbigniew Galazka,Mathias Schubert,Vanya Darakchieva READ MORE > Band engineering for large perpendicular magnetocrystalline anisotropy and low magnetic Gilbert damping constant by anion substitution at Fe/MgO interface Y.-N. Apriati,K. Nawa,K. Nakamura READ MORE > High-pressure modulation of altermagnetism in MnF2 Zhenyu Fan,Zhengming Zhang,Hongchang Wang,Jianhu Gong,Dunhui Wang,Baomin Wang READ MORE > Accelerated linear algebra for large scale DFT calculations of materials on CPU/GPU architectures with CRYSTAL Giacomo Ambrogio,Lorenzo Donà,Jacques K. Desmarais,Chiara Ribaldone,Silvia Casassa,Filippo Spiga,Bartolomeo Civalleri,Alessandro Erba READ MORE > Perturbative spin–orbit couplings for the simulation of extended framework materials Jan-Robert Vogt,Jan Wilhelm,Anna-Sophia Hehn READ MORE > Tunable sliding ferroelectricity in two-dimensional van der Waals RuX2 (X = Cl, Br, and I) multiferroic layers Peng Han,Jingtong Zhang,Xumin Chen,Jie Wang READ MORE > Valley-contrasting physics, topological bands, and Dirac cone in the charge density wave phase of a 1T-MoS2 monolayer Lv Qiu,Chunhua Zeng,Xiaobo Feng,Lin Zhuang,Wuming Liu,Zhaoming Fu READ MORE > Strain-induced Kramers–Weyl phase in III–V zinc blende systems Denis Aglagul,Jian Shi READ MORE > Realizing sub-6-nm-channel high-performance spin field-effect transistors in lateral Sc2CHO/Sc2CHF/Sc2CHO heterojunctions Shao-Xian Wang,Ya-Qi Kong,Ming-Lang Wang,Ming-Zhi Wei,Chuan-Kui Wang,Guang-Ping Zhang READ MORE > Effect of electronic state for in-materio physical reservoir computing performance with a porphyrin-polyoxometalate/single-walled carbon nanotube network Yuki Usami,Shuho Murazoe,Deep Banerjee,Takumi Kotooka,Hirofumi Tanaka READ MORE > Large positive VFB shift achieved by a band alignment modulated with insertion of Ga2O3 dipole layer Xiao-Na Zhu,Lei Shen,Yu-Chun Li,Yu-Dong Lv,Cai-Yu Shi,Teng Huang,Zi-Ying Huang,David Wei Zhang,Hong-Liang Lu READ MORE > Strain-induced flatbands in large-angle twisted bilayer graphene Shifang Li,Xizhi Shi,Jin Li,Chaoyu He,Tao Ouyang,Chao Tang,Jianxin Zhong READ MORE > Zero-point energies from bond orders and populations relationships Barbaro Zulueta,Colin D. Rude,Jesse A. Mangiardi,George A. Petersson,John A. Keith READ MORE > From predictors and SHAKE toward unified integration scheme for molecular dynamics Jiří Janek READ MORE > Application of the noncollinear Scalmani–Frisch formalism to current density functional theory Yannick J. Franzke,Ansgar Pausch,Christof Holzer READ MORE > Ab initio spin-mapping non-adiabatic dynamics simulations of photochemistry Braden M. Weight,Arkajit Mandal,Deping Hu,Pengfei Huo READ MORE > Prediction of hydration energies of adsorbates at Pt(111) and liquid water interfaces using machine learning Jiexin Shi,Xiaohong Zhang,Venkata Rohit Punyapu,Rachel B. Getman READ MORE > Efficient sampling of free energy landscapes with functions in Sobolev spaces Pablo F. Zubieta Rico,Gustavo R. Pérez-Lemus,Juan J. de Pablo READ MORE > Two-component relativistic equation-of-motion coupled cluster for electron ionization Stephen H. Yuwono,Run R. Li,Tianyuan Zhang,Xiaosong Li,A. Eugene DePrince, III READ MORE > The XPS of pyridine: A combined theoretical and experimental analysis Paul S. Bagus,Connie J. Nelin,Michel Sassi,Daniel Baranowski,Marcus A. Sharp,Tom Autrey,Zdenek Dohnálek,Zbynek Novotny READ MORE > Unitary vibrational coupled cluster: General theory and implementation Rasmus Berg Jensen,Ove Christiansen READ MORE > Microstructural geometry revealed by NMR line shape analysis Mohamad Niknam,Louis-S. Bouchard READ MORE > Tracking spin flip-flop dynamics of surface molecules with quantum dissipation theory Xu Ding,Jiaan Cao,Xiao Zheng,Lyuzhou Ye READ MORE > MOLPIPx: An end-to-end differentiable package for permutationally invariant polynomials in Python and Rust Manuel S. Drehwald,Asma Jamali,Rodrigo A. Vargas-Hernández READ MORE > Simulating nonadiabatic dynamics in benzophenone: Tracing internal conversion through photoelectron spectra Lorenzo Restaino,Thomas Schnappinger,Markus Kowalewski READ MORE > Thermoelectric properties of penta-InP5: A first-principles and machine learning study Nguyen Thanh Tien,Pham Thi Bich Thao,Duy Khanh Nguyen,Le Nhat Thanh,Vo Khuong Dien READ MORE > Bridge connectivity effects on photoinduced ground-state electron spin polarization David A. Shultz,Anil Reddy Marri,Andre M. Nogueira,Vivek K. Mishra,Martin L. Kirk,Art van der Est READ MORE > Pulsed discharge jet laser spectroscopy of the stibino (SbH2) free radical: Hyperfine and isotopic structure in the high-resolution electronic spectrum Fumie X. Sunahori,Dennis J. Clouthier READ MORE > Conductive metal oxide and hafnium oxide bilayer resistive random-access memory: An ab initio study Antoine Honet,Aida Todri-Sanial READ MORE > Metastable states assisted homogeneous nucleation in supercooled liquid aluminum alloys: Insights from a phenomenologically coupled atomistic, phase-field, and machine learning investigation Md Mahmudul Hasan,Deep Choudhuri READ MORE > Effects of amino-acid functionalization and pH value on temperature-dependent water dynamics in silica confinement Elisa Steinrücken,Lukas Diehl,Till Wissel,Gerd Buntkowsky,H. Samet Varol,Annette Andrieu-Brunsen,Michael Vogel READ MORE > Estimating transparency and penetration depth enhancement induced by clearing tissue using optical coherence tomography Zilai Wang,Wenhui Fang,Xin Wang,Zhiwei Men READ MORE > Follow us on social media Copyright © 2025 AIP Publishing. 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