Jesús Carrete

instituto de nanociencia y materiales de aragon

H指数:49

被引数:1.1万

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Structural optimization in TensErLEED using a parameter tree and R-factor gradients

使用参数树和R因子梯度在TensErLEED中进行结构优化

npj Computational Materials

IF11.9

2026-10-140

OAAI

Pulgon-tools: A toolkit for analysing and harnessing symmetries in quasi-1D systems

<span class="small-caps">Pulgon-tools</span>：用于分析准一维系统中对称性的工具包

Computer Physics Communications

IF3.4

2026-08-060

OAAI

Software interoperability in electronic structure methods for atomistic materials simulations

电子结构方法在原子尺度材料模拟中的软件互操作性

Computational Materials Science

IF3.3

2026-07-010

OAAI

msmJAX: Fast and Differentiable Electrostatics on the GPU in Python

msmJAX: Python中基于GPU的快速可微分静电学

Computer Physics Communications

IF3.4

2026-04-120

PRE

The Coupling of Ferroelectric Polarization and Oxygen Vacancy Migration Enables Electrically Controlled Thermal Memories

铁电极化与氧空位迁移的耦合实现了电学控制的存储器

Advanced Materials

IF26.8

2026-03-300

OAAI

Accelerating quantum Monte Carlo calculations with set-equivariant architectures and transfer learning

利用集等变架构和迁移学习加速量子蒙特卡洛计算

Machine Learning: Science and Technology

IF0

2025-12-180

OAAI

Mg vacancy and impurity-limited MgO single crystal thermal conductivity

Mg空位和杂质限制的MgO单晶热导率

Materials Today Physics

IF9.7

2025-12-040

PRE

Accelerating First-Principles Molecular-Dynamics Thermal Conductivity Calculations for Complex Systems

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-12-010

PRE

Computing anharmonic infrared spectra of polycyclic aromatic hydrocarbons using machine learning molecular dynamics

利用机器学习分子动力学计算多环芳烃的非谐波红外光谱

Monthly Notices of the Royal Astronomical Society

IF4.8

2025-07-260

First- and second-order quantum phase transitions in the long-range unfrustrated antiferromagnetic Ising chain

PHYSICAL REVIEW B

IF3.7

2025-01-210

Dynamical Disorder in the Mesophase Ferroelectric HdabcoClO4: A Machine-Learned Force Field Study

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2024-12-180

PRE

Transformer wave function for quantum long-range models

PHYSICAL REVIEW B

IF3.7

2024-11-250

Neural network enabled molecular dynamics study of HfO2 phase transitions

PHYSICAL REVIEW B

IF3.7

2024-11-070

PRE

Phonon Transport in Defect-Laden Bilayer Janus PtSTe Studied Using Neural-Network Force Fields

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2024-06-220

OAAI

Clinamen2: Functional-style evolutionary optimization in Python for atomistic structure searches ☆

Clinamen2: Python中用于原子结构搜索的函数式进化优化 ☆

COMPUTER PHYSICS COMMUNICATIONS

IF3.4

2024-04-012

OAAI

Thermal conductivity reduction in highly-doped cubic SiC by phonon-defect and phonon-electron scattering

MATERIALS TODAY PHYSICS

IF9.7

2024-02-012

OAAI

Quantitative Predictions of the Thermal Conductivity in Transition Metal Dichalcogenides: Impact of Point Defects in MoS2 and WS2 Monolayers

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2024-01-185

OAAI

Machine learning boosted ab initio study of the thermal conductivity of Janus PtSTe van der Waals heterostructures

PHYSICAL REVIEW B

IF3.7

2024-01-164

Exploring inhomogeneous surfaces: Ti-rich SrTiO3(110) reconstructions via active learning

DIGITAL DISCOVERY

IF5.6

2024-01-010

OAAI

Light-driven dynamical tuning of the thermal conductivity in ferroelectrics

NANOSCALE

IF5.1

2024-01-011

Jesús Carrete

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