Dario Rocca - Publications, H-index & Citations

Dario Rocca

qc ware corporation

30H指数

183论文数

3.3K被引数

收录论文 55

发表时间

Quantum simulation of carbon capture in periodic metal–organic frameworks 量子模拟周期性金属-有机框架中的碳捕获

Digital Discovery

IF5.6

2026-04-17

OAAI

Dario Rocca; Jérôme F. Gonthier; Joshua Levin; Tobias Schäfer; Andreas Grüneis; Hong Woo Lee; Byeol Kang

Improving the Runtime of Quantum Phase Estimation for Chemistry through Basis Set Optimization 通过基组优化改进量子相位估计的化学运行时

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2025-11-01

PREAI

Ollitrault, Pauline J.; Gonthier, Jerome F.; Rocca, Dario; Anselmetti, Gian-Luca; Degroote, Matthias; Moll, Nikolaj; Santagati, Raffaele; Streif, Michael

Reducing the Runtime of Fault-Tolerant Quantum Simulations in Chemistry through Symmetry-Compressed Double Factorization

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2024-05-24

OAAI

Rocca, Dario; Cortes, Cristian L.; Gonthier, JeromeF.; Ollitrault, Pauline J.; Parrish, Robert M.; Anselmetti, Gian-Luca; Degroote, Matthias; Moll, Nikolaj; Santagati, Raffaele; Streif, Michael

Coupled cluster finite temperature simulations of periodic materials via machine learning

NPJ COMPUTATIONAL MATERIALS

IF11.9

2024-04-04

OAAI

Herzog, Basile; Gallo, Alejandro; Hummel, Felix; Badawi, Michael; Bucko, Tomas; Lebegue, Sebastien; Grueneis, Andreas; Rocca, Dario

Machine learning thermodynamic perturbation theory offers accurate activation free energies at the RPA level for alkene isomerization in zeolites

CATALYSIS SCIENCE & TECHNOLOGY

IF4.2

2024-01-01

OAAI

Rey, Jerome; Badawi, Michael; Rocca, Dario; Chizallet, Celine; Bucko, Tomas

Solving the Schro?dinger Equation in the Configuration Space with Generative Machine Learning

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2023-04-12

OAAI

Herzog, Basile; Casier, Bastien; Lebegue, Sebastin; Rocca, Dario

Anisotropic Excitons Reveal Local Spin Chain Directions in a van der Waals Antiferromagnet 各向异性激子揭示了范德华反铁磁体中的局部自旋链方向

ADVANCED MATERIALS

IF26.8

2023-03-23

OAAI

Kim, Dong Seob; Huang, Di; Guo, Chunhao; Li, Kejun; Rocca, Dario; Gao, Frank Y.; Choe, Jeongheon; Lujan, David; Wu, Ting-Hsuan; Lin, Kung-Hsuan; Baldini, Edoardo; Yang, Li; Sharma, Shivani; Kalaivanan, Raju; Sankar, Raman; Lee, Shang-Fan; Ping, Yuan; Li, Xiaoqin

Assessing the Accuracy of Machine Learning Thermodynamic Perturbation Theory: Density Functional Theory and Beyond

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2022-02-22

OAAI

Herzog, Basile; da Silva, Mauricio Chagas; Casier, Bastien; Badawi, Michael; Pascale, Fabien; Bucko, Tomas; Lebegue, Sebastien; Rocca, Dario

Beyond Conformational Control: Effects of Noncovalent Interactions on Molecular Electronic Properties of Conjugated Polymers 超越构象控制: 非共价相互作用对共轭聚合物分子电子性质的影响

JACS AU

IF8.7

2021-10-29

OAAI

Liu, Bin; Rocca, Dario; Yan, He; Pan, Ding

Structure and Energetics of Dye-Sensitized NiO Interfaces in Water from Ab Initio MD and Large-Scale GW Calculations

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2021-07-29

OAAI

Segalina, Alekos; Lebegue, Sebastien; Rocca, Dario; Piccinin, Simone; Pastore, Mariachiara

Hybrid localized graph kernel for machine learning energy-related properties of molecules and solids

JOURNAL OF COMPUTATIONAL CHEMISTRY

IF4.8

2021-05-19

OAAI

Casier, Bastien; Chagas da Silva, Mauricio; Badawi, Michael; Pascale, Fabien; Bucko, Tomas; Lebegue, Sebastien; Rocca, Dario

Methanol carbonylation over acid mordenite: Insights from ab initio molecular dynamics and machine learning thermodynamic perturbation theory 酸性丝光沸石上的甲醇羰基化: 从头算分子动力学和机器学习热力学扰动理论的见解

JOURNAL OF CATALYSIS

IF6.5

2021-04-01

PREAI

Gesvandtnerova, Monika; Rocca, Dario; Bucko, Tomas

An ab initio study of the electronic properties of the ferroelectric heterostructure In2Se3/Bi2Se3 从头开始研究铁电异质结构In2Se3/Bi2Se3的电子性质

APPLIED SURFACE SCIENCE

IF6.9

2021-02-01

OAAI

Ayadi, T.; Debbichi, L.; Badawi, M.; Said, M.; Rocca, D.; Lebegue, S.

Substrate screening approach for quasiparticle energies of two-dimensional interfaces with lattice mismatch

PHYSICAL REVIEW B

IF3.7

2020-11-11

OAAI

Guo, Chunhao; Xu, Junqing; Rocca, Dario; Ping, Yuan

Ab Initio Calculations of Free Energy of Activation at Multiple Electronic Structure Levels Made Affordable: An Effective Combination of Perturbation Theory and Machine Learning

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2020-07-27

OAAI

Bucko, Tomas; Gesvandtnerova, Monika; Rocca, Dario

Structural, elastic, and quasiparticle bandstructure of 4,4′-Bis(nitramino) azofurazan from first principles theory

COMPUTATIONAL MATERIALS SCIENCE

IF3.3

2019-11-01

PREAI

Mondal, S.; Rocca, D.; Lebegue, S.; Vaitheeswaran, G.

Computing RPA Adsorption Enthalpies by Machine Learning Thermodynamic Perturbation Theory

JOURNAL OF CHEMICAL THEORY AND COMPUTATION

IF5.5

2019-10-15

PREAI

Chehaibou, Bilal; Badawi, Michael; Bucko, Tomas; Bazhirov, Timur; Rocca, Dario

Electronic Structure of Heavy Halogen Atoms Adsorbed on the Cu(111) Surface: A Combined ARPES and First Principles Calculations Study

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2019-10-09

OAAI

Kim, Won June; Xing, Sarah; Kremer, Geoffroy; Sicot, Muriel; Kierren, Bertrand; Malterre, Daniel; Contini, Giorgio; Rault, Julien; Le Fevre, Patrick; Bertran, Francois; Rocca, Dario; Fagot-Revurat, Yannick; Lebegue, Sebastien

Bridging molecular dynamics and correlated wave-function methods for accurate finite-temperature properties

PHYSICAL REVIEW MATERIALS

IF3.4

2019-04-25

OAAI

Rocca, Dario; Dixit, Anant; Badawi, Michael; Lebegue, Sebastien; Gould, Tim; Bucko, Tomas

Dimensionality and anisotropicity dependence of radiative recombination in nanostructured phosphorene

JOURNAL OF MATERIALS CHEMISTRY C

IF5.1

2019-01-01

OAAI

Wu, Feng; Rocca, Dario; Ping, Yuan

研究方向