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S

Sandra Luber

Department of Chemistry

35H指数
204论文数
3.9K被引数
收录论文 87
发表时间
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Field-aware and charge-informed machine learning for predicting molecular and condensed-phase responses and vibrational spectra场感知与电荷信息机器学习在预测分子及凝聚相响应和振动光谱中的应用
errnpj Computational Materials
IF11.9
err2026-09-04
err0
errOAAI
errKe Chen; Sandra Luber
err分享
err收藏
Physics-Informed and Equivariant Machine Learning for Molecular Dipole Moment Prediction物理信息不变和等变机器学习用于分子偶极矩预测
errCHIMIA
IF1.6
err2026-05-01
err0
errOAAI
errChen, Ke; Luber, Sandra
err分享
err收藏
Compact Vibrational Wave Functions via Linear Optimization通过线性优化实现紧凑的振动波函数
errInternational Journal of Quantum Chemistry
IF2
err2026-04-12
err0
PREAI
errKelemen, Anna; Luber, Sandra
err分享
err收藏
Atomic-Scale Characterization of Interfacial Water on LaTiO2N(100) Surface原子尺度表征LaTiO2N(100)表面界面水
errACS Applied Materials and Interfaces
IF8.2
err2026-03-17
err0
PREAI
errDeqi Tang; Fabrizio Creazzo; Jakob Praxmair; Simone Pokrant; Sandra Luber
err分享
err收藏
Origin of the Singlet Excited Electronic Energy Shifts in ΔSCF with Fractional Occupation Numbers and Hybrid Density Functionals单线激发态电子能量在分数占据数和杂化密度泛函下的ΔSCF偏移起源
errJournal of Chemical Theory and Computation
IF5.5
err2026-03-02
err0
PREAI
errMomir Mališ; Sandra Luber
err分享
err收藏
Secondary Coordination Sphere Effects in Macrocycle-Embedded Mononuclear Ru(bda) Water Oxidation Catalysts大环嵌入的单核Ru(bda)水分解催化剂中的次级配位球效应
errInorganic Chemistry
IF4.7
err2026-02-01
err0
errOAAI
errDas, Gourab; Friedewald, Daniel A. P.; Tang, Deqi; Shoyama, Kazutaka; Creazzo, Fabrizio; Luber, Sandra; Wuerthner, Frank
err分享
err收藏
Spin-Flip TDDFT within the Sternheimer Formulation: A Gaussian and Plane Wave Implementation基于Sternheimer形式的自旋翻转TDDFT：高斯与平面波实现
errThe Journal of Physical Chemistry A
IF2.8
err2025-10-13
err0
errOAAI
errLuis I. Hernandez-Segura; Sandra Luber
err分享
err收藏
Bridging the Gap between Variational and Perturbational DFT-Based Methods for Calculating Excited States连接变分与扰动DFT基方法计算激发态的桥梁
errJournal of Chemical Theory and Computation
IF5.5
err2025-07-22
err0
PREAI
errAndrey Sinyavskiy; Momir Mališ; Sandra Luber
err分享
err收藏
Structure and Catalytic Properties of Homo- and Heterometallic Iron(II)-Based Di(2-pyridyl)ketone Oxoclusters同种金属与异种金属铁(II)基二(2-吡啶基)酮氧簇的结构与催化性能
errJournal of the American Chemical Society
IF15.6
err2025-07-16
err0
PREAI
errDaniel R. Civettini; Carlos A. Triana; Tjeerd F. De Jong; Daniel F. Abbott; Robin N. Dürr; Sandra Luber; Victor Mougel; Greta R. Patzke
err分享
err收藏
Functional analytic derivation and CP2K implementation of the SCCS model based on the solvent-aware interface基于溶剂感知界面的SCCS模型的泛函分析推导与CP2K实现
errCOMPUTER PHYSICS COMMUNICATIONS
IF3.4
err2025-06-01
err0
PREAI
errChai, Ziwei; Luber, Sandra
err分享
err收藏
Calculation of Vibrational Circular Dichroism Spectra Employing Nuclear Velocity Perturbation or Magnetic Field Perturbation Theory Using an Atomic-Orbital-Based Linear Response Approach采用基于原子轨道的线性响应方法，通过核速度微扰或磁场微扰理论计算振动圆二色性光谱
errJOURNAL OF PHYSICAL CHEMISTRY A
IF2.8
err2025-05-01
err0
errOAAI
errKumar, Ravi; Luber, Sandra
err分享
err收藏
Development of Real-Time TDDFT Program with k-Point Sampling and DFT plus U in a Gaussian and Plane Waves Framework
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-02-08
err0
PREAI
errHanasaki, Kota; Luber, Sandra
err分享
err收藏
DFT-metadynamics insights on the origin of the oxygen evolution kinetics at the (100)-WSe2 surfaceDFT-元动力学对(100)-WSe2表面氧析出动力学起源的见解
errISCIENCE
IF4.1
err2025-02-01
err0
errOAAI
errCreazzo, Fabrizio; Sivula, Kevin; Luber, Sandra
err分享
err收藏
Predicting electronic screening for fast Koopmans spectral functional calculations
errNPJ COMPUTATIONAL MATERIALS
IF11.9
err2024-12-20
err0
errOAAI
errSchubert, Yannick; Luber, Sandra; Marzari, Nicola; Linscott, Edward
err分享
err收藏
Machine Learning Interatomic Potentials for Heterogeneous Catalysis用于多相催化的机器学习原子间势
errCHEMISTRY-A EUROPEAN JOURNAL
IF3.7
err2024-10-16
err5
errOAAI
errTang, Deqi; Ketkaew, Rangsiman; Luber, Sandra
err分享
err收藏
Implementation of frozen density embedding in CP2K and OpenMolcas: CASSCF wavefunctions embedded in a Gaussian and plane wave DFT environment
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-10-10
err0
PREAI
errSchreder, Lukas; Luber, Sandra
err分享
err收藏
Grand Canonical Ensemble Approaches in CP2K for Modeling Electrochemistry at Constant Electrode Potentials
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-09-06
err4
PREAI
errChai, Ziwei; Luber, Sandra
err分享
err收藏
A metadynamics study of water oxidation reactions at (001)-WO3/liquid-water interface
errCHEM CATALYSIS
IF11.6
err2024-09-01
err0
errOAAI
errKetkaew, Rangsiman; Creazzo, Fabrizio; Sivula, Kevin; Luber, Sandra
err分享
err收藏
Water Structure in the First Layers on TiO2: A Key Factor for Boosting Solar-Driven Water-Splitting Performances
errJOURNAL OF THE AMERICAN CHEMICAL SOCIETY
IF15.6
err2024-06-23
err3
PREAI
errVerduci, Rosaria; Creazzo, Fabrizio; Tavella, Francesco; Abate, Salvatore; Ampelli, Claudio; Luber, Sandra; Perathoner, Siglinda; Cassone, Giuseppe; Centi, Gabriele; D'Angelo, Giovanna
err分享
err收藏
Propagated (fragment) Pipek-Mezey Wannier functions in real-time time-dependent density functional theory
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-06-04
err2
PREAI
errSchreder, Lukas; Luber, Sandra
err分享
err收藏

研究方向

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合作学者
合作期刊
W
Wilfred F. van Gunsteren
H 指数: 109 · 论文数: 590
G
Gabriele Centi
H 指数: 90 · 论文数: 693
N
Nicola Marzari
H 指数: 87 · 论文数: 706
M
Markus Reiher
H 指数: 82 · 论文数: 663
V
Víctor S. Batista
H 指数: 79 · 论文数: 630
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