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Alexandre Tkatchenko

university of luxembourg

82H指数
513论文数
4.0W被引数
收录论文 176
发表时间
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Accurate density functional theory for noncovalent interactions in charged systems带电体系中非共价相互作用的精确密度泛函理论
errScience Advances
IF12.5
err2026-04-22
err0
errOAAI
errHeng Zhao; Balázs D. Lőrincz; Tobias Henkes; Dénes Berta; Péter R. Nagy; Alexandre Tkatchenko; Stefan Vuckovic
err分享
err收藏
Machine-Learned Electrostatic Potentials for Accurate Hydration Free Energy Calculations机器学习静电势用于精确的溶剂化自由能计算
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-20
err0
errOAAI
errMathias Hilfiker; Leonardo Medrano Sandonas; Alexandre Tkatchenko; Ola Engkvist; Marco Klähn
err分享
err收藏
aims-PAX: Parallel Active Exploration Enables Expedited Construction of Machine Learning Force Fields for Molecules and Materialsaims-PAX：并行主动探索加速构建用于分子和材料的机器学习力场
errJournal of Chemical Information and Modeling
IF5.3
err2026-04-08
err0
errOAAI
errTobias Henkes; Shubham Sharma; Alexandre Tkatchenko; Mariana Rossi; Igor Poltavsky
err分享
err收藏
Correction to “Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See”对“密度泛函理论中的非共价相互作用：我们所未见的所有电荷密度”的修正
errJournal of the American Chemical Society
IF15.6
err2026-04-02
err0
errOAAI
errAlmaz Khabibrakhmanov; Matteo Gori; Carolin Müller; Alexandre Tkatchenko
err分享
err收藏
Machine learning surrogate models of many-body dispersion interactions in polymer melts聚合物熔体中多体色散相互作用的机器学习代理模型
errmachine learning: science and technology
IF0
err2026-04-01
err0
errOAAI
errZhaoxiang Shen; Raúl I Sosa; Jakub Lengiewicz; Alexandre Tkatchenko; Stéphane P A Bordas
err分享
err收藏
Advancing density functional tight-binding method for large organic molecules through equivariant neural networks
errphys. chem. chem. phys.
IF0
err2026-01-31
err0
errOAAI
errLeonardo Medrano Sandonas; Mirela Puleva; Zekiye Erarslan; Ricardo Parra Payano; Martin Stöhr; Gianaurelio Cuniberti; Alexandre Tkatchenko
err分享
err收藏
Multipartite Gaussian entanglement measure with applications to graph states and bosonic field theory多粒子高斯纠缠度量及其在图态和玻色子场理论中的应用
errJOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL
IF2.1
err2025-12-08
err0
PREAI
errGori, Matteo; Sarkis, Matthieu; Tkatchenko, Alexandre
err分享
err收藏
Many-Body Description of van der Waals Torque in Two-Dimensional Materials多体描述下的范德华力矩在二维材料中
errACS Nano
IF16
err2025-11-12
err0
PREAI
errZepu Kou; Yuquan Zhou; Zonghuiyi Jiang; Zhuhua Zhang; Alexandre Tkatchenko; Xiaofei Liu
err分享
err收藏
Noncovalent Interactions in Density Functional Theory: All the Charge Density We Do Not See密度泛函理论中的非共价相互作用：我们无法看到的全部电荷密度
errJournal of the American Chemical Society
IF15.6
err2025-10-23
err0
errOAAI
errAlmaz Khabibrakhmanov; Matteo Gori; Carolin Müller; Alexandre Tkatchenko
err分享
err收藏
Unraveling chemical bonding mechanisms through dipole moment variations under external electric fields通过偶极矩在外部电场下的变化来解析化学键合机制
errPhys. Chem. Chem. Phys.
IF2.9
err2025-10-05
err0
PREAI
errJorge Alfonso Charry Martínez; Matteo Barborini; Alexandre Tkatchenko
err分享
err收藏
Atomic orbits in molecules and materials for improving machine learning force fields分子和材料中的原子轨道用于改进机器学习力场
errmachine learning science and technology
IF0
err2025-07-16
err0
PREAI
errAnton Charkin-Gorbulin; Artem Kokorin; Huziel E Sauceda; Stefan Chmiela; Claudio Quarti; David Beljonne; Alexandre Tkatchenko; Igor Poltavsky
err分享
err收藏
Power of the Many-Body Force: Magnitudes and Angles of Atomic Van der Waals Dispersion Forces in Extended Molecular Systems多体力的作用：扩展分子体系中原子范德华分散力的量级和角度
errSmall Structures
IF11.3
err2025-07-07
err0
errOAAI
errRaul Ian Sosa; Mario Galante; Alexandre Tkatchenko
err分享
err收藏
A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids与苏斯（Seuss）的旅程：用于分子和固体红外及拉曼振动光谱建模的自动化Python工具
errWIREs Computational Molecular Science
IF0
err2025-05-30
err0
errOAAI
errAriadni Boziki; Frédéric Ngono Mebenga; Philippe Fernandes; Alexandre Tkatchenko
err分享
err收藏
Stable molecular dynamics simulations of halide perovskites from a temperature-ensemble gradient-domain machine learning approach卤化物钙钛矿的稳定分子动力学模拟：基于温度-系综梯度域机器学习方法
errCHEMICAL PHYSICS LETTERS
IF3.1
err2025-05-01
err0
PREAI
errMendelsohn, Oz Y.; Hartstein, Michal; Chmiela, Stefan; Tkatchenko, Alexandre; Kronik, Leeor
err分享
err收藏
Molecule-Environment Embedding with Quantum Monte Carlo: Electrons Interacting with Drude Oscillators基于量子蒙特卡罗的分子-环境嵌入：与德鲁德振荡器相互作用的电子
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-04-30
err0
PREAI
errDitte, Matej; Barborini, Matteo; Tkatchenko, Alexandre
err分享
err收藏
Non-local interactions determine local structure and lithium diffusion in solid electrolytes非局部相互作用决定了固态电解质中的局部结构和锂离子扩散。
errNATURE COMMUNICATIONS
IF15.7
err2025-02-15
err1
errOAAI
errBanerjee, S; Tkatchenko, A
err分享
err收藏
Machine learning in the prediction of human wellbeing机器学习在人类福祉预测中的应用
errSCIENTIFIC REPORTS
IF3.9
err2025-01-10
err0
errOAAI
errOparina, Ekaterina; Kaiser, Caspar; Gentile, Niccolo; Tkatchenko, Alexandre; Clark, Andrew E.; De Neve, Jan-Emmanuel; D'Ambrosio, Conchita
err分享
err收藏
Analyzing Atomic Interactions in Molecules as Learned by Neural Networks
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-01-10
err1
errOAAI
errEsders, Malte; Schnake, Thomas; Lederer, Jonas; Kabylda, Adil; Montavon, Greegoire; Tkatchenko, Alexandre; Mueller, Klaus-Robert
err分享
err收藏
Mechanical Properties of Nanoporous Graphenes: Transferability of Graph Machine-Learned Force Fields Compared to Local and Reactive Potentials纳米多孔石墨烯的机械性能: 与局部和反应电势相比，图形机器学习力场的可转移性
errADVANCED FUNCTIONAL MATERIALS
IF19
err2024-12-15
err1
errOAAI
errKabylda, Adil; Mortazavi, Bohayra; Zhuang, Xiaoying; Tkatchenko, Alexandre
err分享
err收藏
TIHI Toolkit: A Peak Finder and Analyzer for Spectroscopic Data
errACS OMEGA
IF4.3
err2024-12-06
err1
PREAI
errHan, Kyunghoon; Boziki, Ariadni; Tkatchenko, Alexandre; Berryman, Joshua T.
err分享
err收藏

研究方向

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