A. de la Lande

发表

QM/MM Calculations with deMon2k

D. Salahub, S. Noskov, P. Calaminici, 2015, Molecules.

Quantum effects in biological electron transfer.

B. Sanders, D. Salahub, N. Babcock, 2012, Physical chemistry chemical physics : PCCP.

Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review †

D. Salahub, Isabelle Navizet, J. Cuny, 2019, Molecules.

QM/MM study of l-lactate oxidation by flavocytochrome b2.

F. Lederer, V. Moliner, B. Lévy, 2016, Physical chemistry chemical physics : PCCP.

Singlet-triplet gaps in large multireference systems: spin-flip-driven alternatives for bioinorganic modeling.

V. Moliner, O. Parisel, A. de la Lande, 2007, The Journal of chemical physics.

On the role of charge transfer in halogen bonding.

J. Řezáč, A. de la Lande, 2016, Physical chemistry chemical physics : PCCP.

Robust, basis-set independent method for the evaluation of charge-transfer energy in noncovalent complexes.

J. Řezáč, A. de la Lande, 2015, Journal of chemical theory and computation.

Theoretical insights on the effect of environments on binding of CO to the Heme (Ferrous and Ferric systems)

A. de la Lande, F. Fateminasab, Mohammad Aarabi, 2021, Journal of Molecular Liquids.

Simulating Electron Dynamics in Polarizable Environments.

D. Salahub, F. Cailliez, A. de la Lande, 2017, Journal of chemical theory and computation.

Electron transfer, decoherence, and protein dynamics: insights from atomistic simulations.

B. Lévy, F. Cailliez, A. de la Lande, 2015, Accounts of chemical research.

Robust and Efficient Constrained DFT Molecular Dynamics Approach for Biochemical Modeling.

B. Lévy, I. Demachy, J. Řezáč, 2012, Journal of chemical theory and computation.

Insights into the effect of distal histidine and water hydrogen bonding on NO ligation to ferrous and ferric heme: a DFT study

A. de la Lande, F. Fateminasab, R. Omidyan, 2022, RSC advances.

AMOEBA Polarizable Force Field Parameters of the Heme Cofactor in Its Ferrous and Ferric Forms.

Jean-Philip Piquemal, Louis Lagardère, J. Piquemal, 2018, Journal of chemical theory and computation.

Ultra-fast charge migration competes with proton transfer in the early chemistry of H2O˙.

Furong Wang, M. Mostafavi, A. de la Lande, 2017, Physical chemistry chemical physics : PCCP.

Ultrafast Scavenging of the Precursor of H(•) Atom, (e(-), H3O(+)), in Aqueous Solutions.

Furong Wang, M. Mostafavi, A. de la Lande, 2016, The journal of physical chemistry. B.

Unexpected Ultrafast Silver Ion Reduction: Dynamics Driven by the Solvent Structure.

Furong Wang, M. Mostafavi, S. Pimblott, 2015, The journal of physical chemistry. B.

The surprisingly high ligation energy of CO to ruthenium porphyrins.

Shufeng Chen, A. de la Lande, B. Soep, 2018, Physical chemistry chemical physics : PCCP.

The physical stage of radiolysis of solvated DNA by high-energy-transfer particles: insights from new first principles simulations.

A. Álvarez-Ibarra, A. de la Lande, K. Hasnaoui, 2020, Physical chemistry chemical physics : PCCP.

The dramatic effect of N-methylimidazole on trans axial ligand binding to ferric heme: experiment and theory.

M. Crestoni, A. de la Lande, B. Soep, 2019, Physical chemistry chemical physics : PCCP.

Theoretical exploration of the oxidative properties of a [(tren Me1)CuO2]+ adduct relevant to copper monooxygenase enzymes: insights into competitive dehydrogenation versus hydroxylation reaction pathways.

V. Moliner, O. Parisel, O. Reinaud, 2008, Chemistry.

Structure of cobalt protoporphyrin chloride and its dimer, observation and DFT modeling.

Shufeng Chen, A. de la Lande, B. Soep, 2016, Physical chemistry chemical physics : PCCP.

Replacement of a nitrogen by a phosphorus donor in biomimetic copper complexes: a surprising and informative case study with calix[6]arene-based cryptands.

O. Parisel, O. Reinaud, A. de la Lande, 2009, Inorganic chemistry.

Investigation of the hydroxylation mechanism of noncoupled copper oxygenases by ab initio molecular dynamics simulations.

V. Moliner, O. Parisel, O. Reinaud, 2013, Chemistry.

Directional control and supramolecular protection allowing the chemo- and regioselective transformation of a triamine.

T. Prangé, O. Parisel, O. Reinaud, 2009, Chemistry.

Multipoint molecular recognition within a calix[6]arene funnel complex

Olivier Parisel, Sergio Martí, T. Prangé, 2009, Proceedings of the National Academy of Sciences.

Heme ligation in the gas phase

M. Crestoni, A. de la Lande, B. Soep, 2021, International Reviews in Physical Chemistry.

Water binding to FeIII hemes studied in a cooled ion trap: characterization of a strong 'weak' ligand.

A. de la Lande, B. Soep, N. Shafizadeh, 2019, Physical chemistry chemical physics : PCCP.

Dioxygen activation by mononuclear copper enzymes: insights from a tripodal ligand mimicking their Cu(M) coordination sphere.

D. Salahub, J. Piquemal, V. Moliner, 2009, Inorganic chemistry.

New insights into the mechanism of electron transfer within flavohemoglobins: tunnelling pathways, packing density, thermodynamic and kinetic analyses.

Jan Řezáč, Isabelle Demachy, B. Lévy, 2012, Physical chemistry chemical physics : PCCP.

Progress and challenges in simulating and understanding electron transfer in proteins.

Natacha Gillet, Dennis R Salahub, D. Salahub, 2015, Archives of biochemistry and biophysics.

Mechanistic Insights on Heme-to-Heme Transmembrane Electron Transfer Within NADPH Oxydases From Atomistic Simulations

M. Baaden, J. Hénin, F. Cailliez, 2021, Frontiers in Chemistry.

Reliability and performances of real-time time-dependent auxiliary density functional theory

A. de la Lande, K. Hasnaoui, C. Clavaguéra, 2021, Theoretical Chemistry Accounts.

Femtosecond responses of hydrated DNA irradiated by ionizing rays focus on the sugar-phosphate part

A. de la Lande, 2021, Theoretical Chemistry Accounts.

Retardation in electron dynamics simulations based on time-dependent density functional theory

D. Salahub, A. Álvarez-Ibarra, A. de la Lande, 2018, The European Physical Journal D.

Energetics of Photoinduced Charge Migration within the Tryptophan Tetrad of an Animal (6-4) Photolyase.

P. Pernot, F. Cailliez, A. de la Lande, 2016, Journal of the American Chemical Society.

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.

Jochen Blumberger, Marcus Elstner, Natacha Gillet, 2016, Journal of chemical theory and computation.

Electron transfer within a reaction path model calibrated by constrained DFT calculations: application to mixed-valence organic compounds.

C. Meier, A. de la Lande, M. Desouter-Lecomte, 2015, Physical chemistry chemical physics : PCCP.

Quantum effects in ultrafast electron transfers within cryptochromes.

C. Meier, F. Gatti, F. Cailliez, 2016, Physical chemistry chemical physics : PCCP.

Electron and Hydrogen Atom Transfers in the Hydride Carrier Protein EmoB.

V. Moliner, B. Lévy, I. Demachy, 2014, Journal of chemical theory and computation.

Surface residues dynamically organize water bridges to enhance electron transfer between proteins

Jan Rezác, Barry C Sanders, Dennis R Salahub, 2010, Proceedings of the National Academy of Sciences.

Anisotropic magnetic field effects in the re-oxidation of cryptochrome in the presence of scavenger radicals

F. Cailliez, A. de la Lande, D. Kattnig, 2021, The Journal of Chemical Physics.

ATP binding and aspartate protonation enhance photoinduced electron transfer in plant cryptochrome.

F. Cailliez, A. de la Lande, P. Müller, 2014, Journal of the American Chemical Society.

Ultrafast flavin photoreduction in an oxidized animal (6-4) photolyase through an unconventional tryptophan tetrad.

J. Yamamoto, A. de la Lande, Nadia Dozova, 2017, Physical chemistry chemical physics : PCCP.

Multicomponent density functional theory with density fitting.

D. Mejía-Rodríguez, A. de la Lande, 2019, The Journal of chemical physics.

Transmission coefficients for chemical reactions with multiple states: role of quantum decoherence.

Barry C Sanders, Jan Řezáč, Dennis R Salahub, 2011, Journal of the American Chemical Society.

Long distance electron-transfer mechanism in peptidylglycine alpha-hydroxylating monooxygenase: a perfect fitting for a water bridge.

Olivier Parisel, Sergio Martí, Vicent Moliner, 2007, Journal of the American Chemical Society.

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.

N. Russo, A. de la Lande, T. Marino, 2020, Physics of life reviews.

First-principles molecular dynamics evaluation of thermal effects on the NMR (1)J(Li,C) spin-spin coupling.

Jacques Maddaluno, Olivier Parisel, O. Parisel, 2007, Chemistry.

Shuffling lithiated mixed aggregates: NMR and Car-Parrinello molecular dynamics reveal an unexpected associative pathway.

O. Parisel, A. de la Lande, H. Gérard, 2009, Chemical communications.

Ab initio derivation of flavin hyperfine interactions for the protein magnetosensor cryptochrome.

A. de la Lande, D. Kattnig, Jean Deviers, 2022, Physical chemistry chemical physics : PCCP.

Current status of deMon2k for the investigation of the early stages of matter irradiation by time-dependent DFT approaches

A. Álvarez-Ibarra, D. Mejía-Rodríguez, A. de la Lande, 2023, The European Physical Journal Special Topics.