A. Lande

发表

What can be learnt on biologically relevant systems from the topological analysis of the electron localization function

J. Piquemal, J. Bergès, B. Silvi, 2008 .

On the accuracy of population analyses based on fitted densities#

A. Köster, A. Lande, C. Clavaguéra, 2017, Journal of Molecular Modeling.

Study of the docking of competitive inhibitors at a model of tyrosinase active site: Insights from joint broken-symmetry/spin-flip DFT computations and ELF topological analysis

T. Darden, J. Piquemal, O. Parisel, 2010, Interdisciplinary Sciences: Computational Life Sciences.

Following the density evolution using real time density functional theory and density based indexes: Application to model push–pull molecules

I. Ciofini, A. Lande, F.-A. Korsaye, 2022, J. Comput. Chem..

On the Recognition of Natural Substrate CTP and Endogenous Inhibitor ddhCTP of SARS-CoV-2 RNA-Dependent RNA Polymerase: A Molecular Dynamics Study

T. Marino, A. Lande, Mario Prejanò, 2022, J. Chem. Inf. Model..

Selective recognition of fluoride anion in water by a copper(II) center embedded in a hydrophobic cavity

K. Rissanen, O. Reinaud, F. Topić, 2014 .

Competitive ligand/chelate binding in (Cu(TMPA)) + and (Cu(tren)) + based complexes

J. Piquemal, S. Ulmer, O. Parisel, 2011 .

Exploring the molecular origin of the high selectivity of multisubunit RNA polymerases by stochastic kinetic models

D. Salahub, R. Zhu, Rui Zhang, 2009, Interdisciplinary Sciences: Computational Life Sciences.

Recent Progress in Density Functional Methodology for Biomolecular Modeling

Yue Zhang, Aurélien de la Lande, Rui Zhang, 2013 .

How to optimize a CH cleavage with a mononuclear copper–dioxygen adduct?

H. Gérard, A. Lande, Olivier Parisel, 2008 .

Electronic Coupling Calculations for Bridge-Mediated Charge Transfer Using CDFT and Effective Hamiltonian approaches at DFT and FODFTB level

J. Blumberger, Laura Berstis, F. Gajdos, 2016 .

Topological analyses of time-dependent electronic structures: application to electron-transfers in methionine enkephalin

J. Bergès, J. Pilmé, E. Luppi, 2014, Journal of Molecular Modeling.

Derivation of interpretative models for long range electron transfer from constrained density functional theory

Aurélien de la Lande, Dennis R. Salahub, D. Salahub, 2010 .

Elucidating the Electronic Structure of a Delayed Fluorescence Emitter via Orbital Interactions, Excitation Energy Components, Charge-Transfer Numbers, and Vibrational Reorganization Energies.

F. Plasser, Y. Shao, W. Liang, 2021, The journal of physical chemistry letters.

Theoretical estimation of redox potential of biological quinone cofactors

Bernard Lévy, Aurélien de la Lande, Vicent Moliner, 2017, J. Comput. Chem..

Theoretical modelling of tripodal CuN3 and CuN4 cuprous complexes interacting with O2, CO or CH3CN

V. Moliner, O. Parisel, O. Reinaud, 2006, JBIC Journal of Biological Inorganic Chemistry.

The QM‐MM interface for CHARMM‐deMon

Rui Zhang, Aurélien de la Lande, Dennis R. Salahub, 2010, J. Comput. Chem..

Quantum Chemical Topology of the Electron Localization Function in the Field of Attosecond Electron Dynamics.

J. Pilmé, A. Álvarez-Ibarra, A. Lande, 2018, The journal of physical chemistry letters.

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

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

Spin‐driven activation of dioxygen in various metalloenzymes and their inspired models

A. Scemama, M. Caffarel, D. Salahub, 2011, J. Comput. Chem..