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M

Marco Garavelli

università di bologna - alma mater studiorum

58H指数
357论文数
1.4W被引数
收录论文 137
发表时间
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A Twist in Electronic Relaxation of Pyrimidine Nucleosides and Nucleotides: Impact of C5 Methylation on Nonadiabatic Transition and Photohydration Damage嘧啶核苷和核苷酸的电子弛豫中的扭转：C5甲基化对非绝热跃迁和光水合损伤的影响
errJournal of the American Chemical Society
IF15.6
err2026-05-04
err0
PREAI
errSrijon Ghosh; Yuki Obara; Vishal Kumar Jaiswal; Mario Taddei; Artur Nenov; Irene Conti; Marco Garavelli; Toshinori Suzuki
err分享
err收藏
Quantum Chemistry-Driven Molecular Inverse Design of Stable Isomers with Data-Free Reinforcement Learning量子化学驱动的分子逆向设计：利用无数据强化学习构建稳定异构体
errJournal of Chemical Theory and Computation
IF5.5
err2026-03-16
err0
errOAAI
errFrancesco Calcagno; Luca Serfilippi; Giorgio Franceschelli; Marco Garavelli; Mirco Musolesi; Ivan Rivalta
err分享
err收藏
Diabatization with Electrostatic Embedding for Studying Photophysics in Organic Molecular Crystals静电嵌入的绝热化方法用于研究有机分子晶体的光物理学
errJournal of Chemical Theory and Computation
IF5.5
err2026-02-23
err0
errOAAI
errMichael Ingham; Mohammad Aarabi; Samuele Giannini; Marco Garavelli; Fabrizio Santoro; Roberto Improta; Rachel Crespo-Otero
err分享
err收藏
Mol2Raman: a graph neural network model for predicting Raman spectra from SMILES representationsMol2Raman：一种基于SMILES表示预测拉曼光谱的图神经网络模型
errDigital Discovery
IF5.6
err2025-11-26
err0
errOAAI
errSalvatore Sorrentino; Alessandro Gussoni; Francesco Calcagno; Gioele Pasotti; Davide Avagliano; Ivan Rivalta; Marco Garavelli; Dario Polli
err分享
err收藏
Deconstructing Chirality: Probing Local and Nonlocal Effects in Azobenzene Derivatives with X-ray Circular Dichroism解构手性：利用X射线圆二色性探查偶氮苯衍生物中的局域和非局域效应
errThe Journal of Physical Chemistry Letters
IF0
err2025-10-30
err0
errOAAI
errAjay Khanna; Victor M. Freixas; Lei Xu; Jérémy R. Rouxel; Niranjan Govind; Marco Garavelli; Shaul Mukamel; Sergei Tretiak
err分享
err收藏
Modelling the role of internal flexibility and inter-state couplings modulated by an explicit environment in the absorption spectrum of coelenteramide通过显式环境调控的内部柔性和态间耦合对coelenteramide吸收光谱的作用建模
errPhys. Chem. Chem. Phys.
IF2.9
err2025-08-10
err0
errOAAI
errMohammad Aarabi ‡; Samira Gholami ‡ §; Samuele Giannini ¶; Marco Garavelli; Giacomo Prampolini; Fabrizio Santoro
err分享
err收藏
Conical Intersections Studied by the Configuration-Interaction-Corrected Tamm-Dancoff Method锥形交叉的配置相互作用修正Tamm-Dancoff方法研究
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2025-03-18
err0
PREAI
errXu, Lei; Freixas, Victor M.; Aleotti, Flavia; Truhlar, Donald G.; Tretiak, Sergei; Garavelli, Marco; Mukamel, Shaul
err分享
err收藏
Is DFT enough? Towards accurate high-throughput computational screening of azobenzenes for molecular solar thermal applications
errMOLECULAR SYSTEMS DESIGN & ENGINEERING
IF3.2
err2025-01-01
err0
errOAAI
errAleotti, Flavia; Soprani, Lorenzo; Rodriguez-Almeida, Lucas F.; Calcagno, Francesco; Loprete, Fabio; Rivalta, Ivan; Orlandi, Silvia; Cane, Elisabetta; Garavelli, Marco; Conti, Irene; Muccioli, Luca
err分享
err收藏
Combined computational-experimental study of Ru(0)-catalyzed Guerbet reaction
errCELL REPORTS PHYSICAL SCIENCE
IF7.3
err2024-11-01
err0
errOAAI
errCalcagno, Francesco; Cesari, Cristiana; Gagliardi, Anna; Messori, Alessandro; Piazzi, Andrea; Tamassia, Filippo; Garavelli, Marco; Himo, Fahmi; Mazzoni, Rita; Rivalta, Ivan
err分享
err收藏
Sub-100-fs energy transfer in coenzyme NADH is a coherent process assisted by a charge-transfer state辅酶NADH中的Sub-100-fs能量转移是由电荷转移状态辅助的相干过程
errNATURE COMMUNICATIONS
IF15.7
err2024-06-08
err0
errOAAI
errJaiswal, Vishal Kumar; Ruiz, Daniel Aranda; Petropoulos, Vasilis; Kabacinski, Piotr; Montorsi, Francesco; Uboldi, Lorenzo; Ugolini, Simone; Mukamel, Shaul; Cerullo, Giulio; Garavelli, Marco; Santoro, Fabrizio; Nenov, Artur
err分享
err收藏
WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy SimulationWFOT: 用于光谱模拟的单参考和多参考电子结构方法之间的波函数重叠工具
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-06-03
err1
errOAAI
errLoreti, Alessandro; Freixas, Victor Manuel; Avagliano, Davide; Segatta, Francesco; Song, Huajing; Tretiak, Sergei; Mukamel, Shaul; Garavelli, Marco; Govind, Niranjan; Nenov, Artur
err分享
err收藏
Ultrafast photochemistry and electron-diffraction spectra in n → (3s) Rydberg excited cyclobutanone resolved at the multireference perturbative level
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2024-04-30
err0
errOAAI
errJaiswal, V. K.; Montorsi, F.; Aleotti, F.; Segatta, F.; Keefer, Daniel; Mukamel, Shaul; Nenov, A.; Conti, I.; Garavelli, M.
err分享
err收藏
Modeling solvent effects and convergence of 31P-NMR shielding calculations with COBRAMM
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2024-03-21
err0
errOAAI
errCalcagno, Francesco; Maryasin, Boris; Garavelli, Marco; Avagliano, Davide; Rivalta, Ivan
err分享
err收藏
Retinal photoisomerization versus counterion protonation in light and dark-adapted bacteriorhodopsin and its primary photoproduct
errNATURE COMMUNICATIONS
IF15.7
err2024-03-08
err5
errOAAI
errMalakar, Partha; Gholami, Samira; Aarabi, Mohammad; Rivalta, Ivan; Sheves, Mordechai; Garavelli, Marco; Ruhman, Sanford
err分享
err收藏
Modeling pH-Dependent Biomolecular Photochemistry
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-01-10
err1
errOAAI
errPieri, Elisa; Weingart, Oliver; Huix-Rotllant, Miquel; Ledentu, Vincent; Garavelli, Marco; Ferre, Nicolas
err分享
err收藏
Time-Resolved X-ray Absorption Spectroscopy: An MCTDH Quantum Dynamics Protocol
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-12-15
err0
errOAAI
errSegatta, Francesco; Aranda, Daniel; Aleotti, Flavia; Montorsi, Francesco; Mukamel, Shaul; Garavelli, Marco; Santoro, Fabrizio; Nenov, Artur
err分享
err收藏
The carbonyl-lock mechanism underlying non-aromatic fluorescence in biological matter
errNATURE COMMUNICATIONS
IF15.7
err2023-11-13
err9
errOAAI
errMiron, Gonzalo Diaz; Semelak, Jonathan A.; Grisanti, Luca; Rodriguez, Alex; Conti, Irene; Stella, Martina; Velusamy, Jayaramakrishnan; Seriani, Nicola; Doslic, Nadja; Rivalta, Ivan; Garavelli, Marco; Estrin, Dario A.; Schierle, Gabriele S. Kaminski; Lebrero, Mariano C. Gonzalez; Hassanali, Ali; Morzan, Uriel N.
err分享
err收藏
Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-10-26
err4
errOAAI
errCuellar-Zuquin, Juliana; Pepino, Ana Julieta; Fdez Galvan, Ignacio; Rivalta, Ivan; Aquilante, Francesco; Garavelli, Marco; Lindh, Roland; Segarra-Marti, Javier
err分享
err收藏
Quantum-Classical Protocol for Efficient Characterization of Absorption Lineshape and Fluorescence Quenching upon Aggregation: The Case of Zinc Phthalocyanine Dyes
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-08-29
err5
errOAAI
errAarabi, Mohammad; Aranda, Daniel; Gholami, Samira; Meena, Santosh Kumar; Lerouge, Frederic; Bretonniere, Yann; Gurol, Ilke; Baldeck, Patrice; Parola, Stephane; Dumoulin, Fabienne; Cerezo, Javier; Garavelli, Marco; Santoro, Fabrizio; Rivalta, Ivan
err分享
err收藏
Separating Convective from Diffusive Mass Transport Mechanisms in Ionic Liquids by Redox Pro-fluorescence Microscopy
errANALYTICAL CHEMISTRY
IF6.7
err2023-06-20
err2
errOAAI
errBelotti, Mattia; El-Tahawy, Mohsen M. T.; Garavelli, Marco; Coote, Michelle L.; Iyer, K. Swaminathan; Ciampi, Simone
err分享
err收藏

研究方向

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合作学者
合作期刊
D
Donald G. Truhlar
H 指数: 187 · 论文数: 1.9K
R
Richard A. Mathies
H 指数: 111 · 论文数: 566
S
Shaul Mukamel
H 指数: 107 · 论文数: 1.2K
D
David A. Leigh
H 指数: 106 · 论文数: 700
T
Thomas Frauenheim
H 指数: 100 · 论文数: 939
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