| # | Title | Journal | Year | Citations |
|---|
| 1 | Introduction ofn-electron valence states for multireference perturbation theory | Journal of Chemical Physics | 2001 | 1,386 |
| 2 | n-electron valence state perturbation theory: A spinless formulation and an efficient implementation of the strongly contracted and of the partially contracted variants | Journal of Chemical Physics | 2002 | 911 |
| 3 | Conformational change of proteins arising from normal mode calculations | Protein Engineering, Design and Selection | 2001 | 796 |
| 4 | N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant | Chemical Physics Letters | 2001 | 689 |
| 5 | Shortcuts to adiabaticity: Concepts, methods, and applications | Reviews of Modern Physics | 2019 | 583 |
| 6 | Shortcuts to Adiabaticity | Advances in Atomic, Molecular and Optical Physics | 2013 | 536 |
| 7 | Fast Optimal Frictionless Atom Cooling in Harmonic Traps: Shortcut to Adiabaticity | Physical Review Letters | 2010 | 534 |
| 8 | Shortcut to Adiabatic Passage in Two- and Three-Level Atoms | Physical Review Letters | 2010 | 485 |
| 9 | Remarks on the Proper Use of the Broken Symmetry Approach to Magnetic Coupling | Journal of Physical Chemistry A | 1997 | 421 |
| 10 | Building-block approach for determining low-frequency normal modes of macromolecules | Proteins: Structure, Function and Bioinformatics | 2000 | 421 |
| 11 | Specific CI calculation of energy differences: Transition energies and bond energies | Chemical Physics | 1993 | 412 |
| 12 | Variational calculation of small energy differences. The singlet-triplet gap in [Cu2Cl6]2− | Chemical Physics Letters | 1992 | 281 |
| 13 | Extended slow dynamical regime close to the many-body localization transition | Physical Review B | 2016 | 254 |
| 14 | What is (Still not) Known of the Mechanism by Which Electroporation Mediates Gene Transfer and Expression in Cells and Tissues | Molecular Biotechnology | 2009 | 231 |
| 15 | PHASE TRANSITIONS IN SELF-GRAVITATING SYSTEMS | International Journal of Modern Physics B | 2006 | 216 |
| 16 | Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio CI and DFT calculations | Journal of Chemical Physics | 2002 | 213 |
| 17 | A newcomer's guide to ultrashort pulse shaping and characterization | Journal of Physics B: Atomic, Molecular and Optical Physics | 2010 | 204 |
| 18 | Temporal Coherent Control in Two-Photon Transitions: From Optical Interferences to Quantum Interferences | Physical Review Letters | 1997 | 191 |
| 19 | Hydrogen for Fluorine Exchange in C6F6and C6F5H by Monomeric [1,3,4-(Me3C)3C5H2]2CeH: Experimental and Computational Studies | Journal of the American Chemical Society | 2005 | 190 |
| 20 | Fast atomic transport without vibrational heating | Physical Review A | 2011 | 190 |
| 21 | Observation of Slow Dynamics near the Many-Body Localization Transition in One-Dimensional Quasiperiodic Systems | Physical Review Letters | 2017 | 190 |
| 22 | Interplay between chains of localised spins and two-dimensional sheets of organic donors in the synthetically built magnetic multilayer | European Physical Journal B | 1998 | 170 |
| 23 | Stacked Clusters of Polycyclic Aromatic Hydrocarbon Molecules | Journal of Physical Chemistry A | 2005 | 168 |
| 24 | Spatio-temporal focusing of an ultrafast pulse through a multiply scattering medium | Nature Communications | 2011 | 161 |
| 25 | Thermodynamics of the Spin Luttinger Liquid in a Model Ladder Material | Physical Review Letters | 2008 | 149 |
| 26 | Quantum chemistry-based interpretations on the lowest triplet state of luminescent lanthanides complexes. Part 1. Relation between the triplet state energy of hydroxamate complexes and their luminescence properties | Dalton Transactions | 2004 | 146 |
| 27 | Multi-partitioning quasidegenerate perturbation theory. A new approach to multireference Møller-Plesset perturbation theory | Chemical Physics Letters | 1995 | 145 |
| 28 | Neutral d8 metal bis-dithiolene complexes: Synthesis, electronic properties and applications | Coordination Chemistry Reviews | 2010 | 145 |
| 29 | Mechanisms of phase transitions in sodium clusters: From molecular to bulk behavior | Journal of Chemical Physics | 2000 | 138 |
| 30 | Multifractal Scalings Across the Many-Body Localization Transition | Physical Review Letters | 2019 | 138 |
| 31 | No “Light Shining through a Wall”: Results from a Photoregeneration Experiment | Physical Review Letters | 2007 | 137 |
| 32 | Basin entropy: a new tool to analyze uncertainty in dynamical systems | Scientific Reports | 2016 | 135 |
| 33 | Ab initio adiabatic and diabatic potential‐energy curves of the LiH molecule | Journal of Chemical Physics | 1992 | 127 |
| 34 | Formation and destruction of polycyclic aromatic hydrocarbon clusters in the interstellar medium | Astronomy and Astrophysics | 2006 | 127 |
| 35 | Entropic effects on the structure of Lennard-Jones clusters | Journal of Chemical Physics | 2002 | 121 |
| 36 | Is the3MLCT the Only Photoreactive State of Polypyridyl Complexes? | Inorganic Chemistry | 2007 | 115 |
| 37 | Theoretical studies of the actinides: method calibration for the UO22+ and PuO22+ ions | Chemical Physics Letters | 1999 | 114 |
| 38 | TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials | Computer Physics Communications | 2016 | 113 |
| 39 | Direct generation of local orbitals for multireference treatment and subsequent uses for the calculation of the correlation energy | Journal of Chemical Physics | 2002 | 107 |
| 40 | The behaviour of nanostructured magnetic materials produced by depositing gas-phase nanoparticles | Journal Physics D: Applied Physics | 2005 | 105 |
| 41 | Robust Quantum Dot Exciton Generation via Adiabatic Passage with Frequency-Swept Optical Pulses | Physical Review Letters | 2011 | 105 |
| 42 | Comment on “About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error” [J. Chem. Phys. 123, 164110 (2005)] | Journal of Chemical Physics | 2006 | 99 |
| 43 | Chromophore Protonation State Controls Photoswitching of the Fluoroprotein asFP595 | PLoS Computational Biology | 2008 | 98 |
| 44 | Multiconfigurational second-order perturbative methods: Overview and comparison of basic properties | Theoretica Chimica Acta | 1995 | 97 |
| 45 | Modelling the mobility of living organisms in heterogeneous landscapes: does memory improve foraging success? | Philosophical Transactions Series A, Mathematical, Physical, and Engineering Sciences | 2010 | 97 |
| 46 | Stress measurements of germanium nanocrystals embedded in silicon oxide | Journal of Applied Physics | 2003 | 96 |
| 47 | Google matrix analysis of directed networks | Reviews of Modern Physics | 2015 | 96 |
| 48 | Performances of Wang-Landau algorithms for continuous systems | Physical Review E | 2006 | 94 |
| 49 | Three-sublattice skyrmion crystal in the antiferromagnetic triangular lattice | Physical Review B | 2015 | 90 |
| 50 | Ab initio calculations for Ar2+, He2+ and He3+, of interest for the modelling of ionic rare-gas clusters | Chemical Physics | 1996 | 88 |
