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Aurélien de la Lande

université paris saclay and cnrs

26H-index
107Paper Count
1.9KCitation Count
Published Papers 45
Publication Date
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Computational Study of Heme b595 to Heme d Electron Transfer in E. coli Cytochrome bd-I Oxidase
errJournal of Chemical Information and Modeling
IF5.3
err2026-01-22
err0
PREAI
errRaaif Siddeeque; Baptiste Etcheverry; Côme Cattin; Jean Deviers; Frédéric Melin; Petra Hellwig; Fabien Cailliez; Aurélien de la Lande
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NOX Transmembrane Electron Transfer Is Governed by a Subtly Balanced; Self-Adjusting Charge Distribution
errJournal of Chemical Information and Modeling
IF5.3
err2025-08-01
err0
errOAAI
errBaptiste Etcheverry; Marc Baaden; Aurélien de la Lande; Fabien Cailliez
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Coordination of Deprotonated Ferrous Heme with CO and O2 in the Gas Phase: Influence of Spin-Orbit Splitting and Charge
errThe Journal of Physical Chemistry A
IF0
err2025-07-28
err0
PREAI
errA. Muhieddine; S. Soorkia; J. Attard; A. de la Lande; N. Shafizadeh; B. Soep
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A multi-GPU implementation of Real-Time Time-Dependent Auxiliary Density Functional Theory for the investigation of nanosystems irradiations
errCOMPUTER PHYSICS COMMUNICATIONS
IF3.4
err2024-02-01
err4
errOAAI
errMartinez, Pablo Antonio; Vock, Theresa; Kharchi, Liliane Racha; Pedroza-Montero, Jesus Nain; Wu, Xiaojing; Hasnaoui, Karim; de la Lande, Aurelien
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Chlorophyll and pheophytin protonated and deprotonated ions: Observation and theory
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2023-11-21
err0
errOAAI
errDiop, M.; El-Hayek, M.; Attard, J.; Muhieddine, A.; Veremeienko, V.; Soorkia, S.; Carbonniere, Ph.; de la Lande, A.; Soep, B.; Shafizadeh, N.
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Use of Gaussian-Type Functions for Describing Fast Ion-Matter Irradiation with Time-Dependent Density Functional Theory
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2023-10-24
err0
errOAAI
errTandiana, Rika; Omar, Karwan Ali; Luppi, Eleonora; Cailliez, Fabien; Van-Oanh Nguyen-Thi; Clavaguera, Carine; de la Lande, Aurelien
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On the Recognition of Natural Substrate CTP and Endogenous Inhibitor ddhCTP of SARS-CoV-2 RNA-Dependent RNA Polymerase: A Molecular Dynamics Study
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-10-11
err6
errOAAI
errParise, Angela; Ciardullo, Giada; Prejano, Mario; de la Lande, Aurelien; Marino, Tiziana
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Following the density evolution using real time density functional theory and density based indexes: Application to model push-pull molecules
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2022-06-29
err5
errOAAI
errKorsaye, Feven Alemu; de la Lande, Aurelien; Ciofini, Ilaria
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Anisotropic magnetic field effects in the re-oxidation of cryptochrome in the presence of scavenger radicals
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2022-01-10
err13
errOAAI
errDeviers, Jean; Cailliez, Fabien; de la Lande, Aurelien; Kattnig, Daniel R.
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Theoretical insights on the effect of environments on binding of CO to the Heme :Ferrous and Ferric systems
errJOURNAL OF MOLECULAR LIQUIDS
IF5.2
err2021-12-01
err2
PREAI
errFateminasab, Fatemeh; Aarabi, Mohammad; de la Lande, Aurelien; Omidyan, Reza
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Mechanistic Insights on Heme-to-Heme Transmembrane Electron Transfer Within NADPH Oxydases From Atomistic Simulations
errFRONTIERS IN CHEMISTRY
IF4.2
err2021-05-04
err1
errOAAI
errWu, Xiaojing; Henin, Jerome; Baciou, Laura; Baaden, Marc; Cailliez, Fabien; de la Lande, Aurelien
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First-Principles Simulations of Biological Molecules Subjected to Ionizing Radiation
errANNUAL REVIEW OF PHYSICAL CHEMISTRY
IF0
err2021-04-20
err19
errOAAI
errOmar, Karwan Ali; Hasnaoui, Karim; de la Lande, Aurelien
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Attosecond dynamics simulations of glycine irradiated by α-particle Comment on A never-ending story in the sky: The secrets of chemical evolution by C. Puzzarini and V. Barone
errPHYSICS OF LIFE REVIEWS
IF14.3
err2020-03-01
err3
PREAI
errParise, Angela; de la Lande, Aurelien; Marino, Tiziana; Russo, Nino
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Multicomponent density functional theory with density fitting
errJOURNAL OF CHEMICAL PHYSICS
IF3.1
err2019-05-07
err21
errOAAI
errMejia-Rodriguez, Daniel; de la Lande, Aurelien
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Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review
errMOLECULES
IF4.6
err2019-04-26
err40
errOAAI
errde la Lande, Aurelien; Alvarez-Ibarra, Aurelio; Hasnaoui, Karim; Cailliez, Fabien; Wu, Xiaojing; Mineva, Tzonka; Cuny, Jerome; Calaminici, Patrizia; Lopez-Sosa, Luis; Geudtner, Gerald; Navizet, Isabelle; Iriepa, Cristina Garcia; Salahub, Dennis R.; Koster, Andreas M.
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AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2018-04-09
err7
PREAI
errWu, Xiaojing; Clavaguera, Carine; Lagardere, Louis; Piquemal, Jean-Philip; de la Lande, Aurelien
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Gating the electron transfer at a monocopper centre through the supramolecular coordination of water molecules within a protein chamber mimic
errCHEMICAL SCIENCE
IF7.4
err2018-01-01
err8
errOAAI
errLe Poul, Nicolas; Colasson, Benoit; Thiabaud, Gregory; Fouque, Dany Jeanne Dit; Iacobucci, Claudio; Memboeuf, Antony; Douziech, Benedicte; Rezac, Jan; Prange, Thierry; de la Lande, Aurelien; Reinaud, Olivia; Le Mest, Yves
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Simulating Electron Dynamics in Polarizable Environments
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2017-08-17
err47
PREAI
errWu, Xiaojing; Teuler, Jean-Marie; Cailliez, Fabien; Clavaguera, Carine; Salahub, Dennis R.; de la Lande, Aurelien
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Theoretical Estimation of Redox Potential of Biological Quinone Cofactors
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2017-05-03
err5
PREAI
errGillet, Natacha; Levy, Bernard; Moliner, Vicent; Demachy, Isabelle; de la Lande, Aurelien
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Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using Constrained Density Functional Theory (CDFT) and Effective Hamiltonian Approaches at the Density Functional Theory (DFT) and Fragment-Orbital Density Functional Tight Binding (FODFTB) Level
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2016-09-28
err50
errOAAI
errGillet, Natacha; Berstis, Laura; Wu, Xiaojing; Gajdos, Fruzsina; Heck, Alexander; de la Lande, Aurelien; Blumberger, Jochen; Elstner, Marcus
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Research Directions

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Co-authors
Cooperation Journals
K
Kari Rissanen
H-index: 81 · Papers: 2.6K
M
Marcus Elstner
H-index: 75 · Papers: 426
D
Dennis R. Salahub
H-index: 74 · Papers: 410
B
Barry C. Sanders
H-index: 70 · Papers: 619
N
Nino Russo
H-index: 67 · Papers: 658
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