Publications and communications of Françoise Remacle

Nguyen, V. D., Wu, L., Remacle, F., & Noels, L. (01 May 2024). A quantum annealing-sequential quadratic programming assisted finite element simulation for non-linear and history-dependent mechanical problems. European Journal of Mechanics. A, Solids, 105, 105254. doi:10.1016/j.euromechsol.2024.105254

Cardosa-Gutierrez, M. A., Levine, R. D., & Remacle, F. (2024). Electronic Coherences Excited by an Ultra Short Pulse Are Robust with Respect to Averaging over Randomly Oriented Molecules as Shown by Singular Value Decomposition. Journal of Physical Chemistry. A. doi:10.1021/acs.jpca.3c07856

Gelfand, N., Komarova, K., Remacle, F., & Levine, R. D. (24 January 2024). Nonadiabatic quantum dynamics explores non-monotonic photodissociation branching of N2 into the N(4S) + N(2D) and N(4S) + N(2P) product channels. Physical Chemistry Chemical Physics, 26 (4), 3274 - 3284. doi:10.1039/d3cp04854c

Hamilton, J., Amarotti, E., Dibenedetto, C. N., Striccoli, M., Levine, R. D., Collini, E., & Remacle, F. (18 July 2023). Time-Frequency Signatures of Electronic Coherence of Colloidal CdSe Quantum Dot Dimer Assemblies Probed at Room Temperature by Two-Dimensional Electronic Spectroscopy. Nanomaterials (Basel, Switzerland), 13 (14), 2096. doi:10.3390/nano13142096

Gelfand, N., Remacle, F., & Levine, R. D. (February 2023). Ultrafast charge migration in the laser induced dynamics of LiH validated by a computation-free isotope effect. Chemical Physics Letters, 813, 140318. doi:10.1016/j.cplett.2023.140318

Remacle, F., Levine, R., Collini, E., Hamilton, J., Dibenedetto, C., Striccoli, M., & Amarotti, E. (2023). Direct time-frequency response of electronic coherences in assemblies of colloidal CdSe quantum dot dimers probed at room temperature by 2-dimensional electronic spectroscopy. ORBi-University of Liège. https://orbi.uliege.be/handle/2268/299615. doi:10.26434/chemrxiv-2023-sc931

Cardosa-Gutierrez, M. A., De Bo, G., Duwez, A.-S., & Remacle, F. (2023). Bond breaking of furan-maleimide adducts via a diradical sequential mechanism under an external mechanical force. Chemical Science. doi:10.1039/d2sc05051j

Gelfand, N., Komarova, K., Remacle, F., & Levine, R. D. (2023). On the Energy-specific Photodissociation Pathways of 14N2 and 14N15N Isotopomers to N Atoms of Different Reactivity: A Quantum Dynamical Perspective. Astrophysical Journal, 948 (1), 58. doi:10.3847/1538-4357/acbef8

Gelfand, N., Komarova, K., Remacle, F., & Levine, R. D. (2023). Nonadiabatic dynamics in a forest of coupled states: Electronic state branching in the VUV photodissociation of N2. Journal of Chemical Physics, 158 (16), 164302. doi:10.1063/5.0148798

Gelfand, N., Remacle, F., & Levine, R. D. (2023). Recombination of N Atoms in a Manifold of Electronic States Simulated by Time-Reversed Nonadiabatic Photodissociation Dynamics of N2. Journal of Physical Chemistry Letters, 4625-4630. doi:10.1021/acs.jpclett.3c00666

Remacle, F., & Levine, R. D. (2023). A Quantum Information Processing Machine for Computing by Observables. Proceedings of the National Academy of Sciences of the United States of America, 120 (10), 2220069120. doi:10.1073/pnas.2220069120

Lucchini, M., Mignolet, B., Murari, M., Gonçalves, C., Lucarelli, G. D., Frassetto, F., Poletto, L., Remacle, F., & Nisoli, M. (08 December 2022). Few-Femtosecond C2H4+ Internal Relaxation Dynamics Accessed by Selective Excitation. Journal of Physical Chemistry Letters, 13 (48), 11169 - 11175. doi:10.1021/acs.jpclett.2c02763

Blavier, M., Gelfand, N., Levine, R. D., & Remacle, F. (2022). Entanglement of electrons and nuclei during ultrafast excitation: A most compact representation of the molecular wave function. Chemical Physics Letters, 139885. doi:10.1016/j.cplett.2022.139885

Blavier, M., Levine, R. D., & Remacle, F. (2022). Time Evolution of Entanglement of Electrons and Nuclei and Partial Traces in Ultrafast Photochemistry. Physical Chemistry Chemical Physics, 24 (29), 17516-17525. doi:10.1039/d2cp01440h

Cardosa-Gutierrez, M. A., Bo, G. D., Duwez, A.-S., & Remacle, F. (2022). Steering the Mechanism of the Furan-Maleimide Retro-Diels-Alder Reaction to a Sequential Pathway with an External Mechanical Force. ORBi-University of Liège. https://orbi.uliege.be/handle/2268/292972.

Hamilton, J., Amarotti, E., Dibenedetto, C., Striccoli, M., Levine, R. D., Collini, E., & Remacle, F. (2022). Harvesting a wide spectral range of electronic coherences with disordered quasi-homo dimeric assemblies at room temperature. Advanced Quantum Technologies, 2022, 2200060. doi:10.1002/qute.202200060

Basnayake, G., Hoerner, P., Mignolet, B., Lee, M. K., Lin, Y. F., Winney, A. H., Debrah, D. A., Popaj, L., Shi, X., Lee, S. K., Schlegel, H. B., Remacle, F., & Li, W. (2021). Ellipticity controlled dissociative double ionization of ethane by strong fields. Physical Chemistry Chemical Physics, 23 (41), 23537-23543. doi:10.1039/D1CP03585A

Blavier, M., Komarova, K., Gonçalves, C., Levine, R. D., & Remacle, F. (2021). Electronic Coherences Steer the Strong Isotope Effect in the Ultrafast Jahn–Teller Structural Rearrangement of Methane Cation upon Tunnel Ionization. The Journal of Physical Chemistry A. doi:10.1021/acs.jpca.1c06431

Collini, E., Gattuso, H., Levine, R. D., & Remacle, F. (2021). Ultrafast fs coherent excitonic dynamics in CdSe quantum dots assemblies addressed and probed by 2D electronic spectroscopy. Journal of Chemical Physics, 154 (1), 014301. doi:10.1063/5.0031420

Gonçalves, C., Levine, R. D., & Remacle, F. (2021). Ultrafast geometrical reorganization of a methane cation upon sudden ionization: an isotope effect on electronic non-equilibrium quantum dynamics. Physical Chemistry Chemical Physics, 23 (21), 12051-12059. doi:10.1039/D1CP01029H

Kanno, M., Mignolet, B., Remacle, F., & Kono, H. (2021). Identification of an ultrafast internal conversion pathway of pyrazine by time-resolved vacuum ultraviolet photoelectron spectrum simulations. The Journal of Chemical Physics, 154 (22), 224304. doi:10.1063/5.0048900

Komarova, K., Remacle, F., & Levine, R. D. (2021). The density matrix via few dominant observables: The quantum interference in the isotope effect for atto-pumped N2. The Journal of Chemical Physics, 155 (2), 024109. doi:10.1063/5.0053784

Komarova, K., Remacle, F., & Levine, R. (2021). Compacting the density matrix in quantum dynamics: Singular value decomposition of the surprisal and the dominant constraints for anharmonic systems. The Journal of Chemical Physics. doi:10.1063/5.0072351

Remacle, F. (2021). Steering Nuclear Motion by Ultrafast Multistate Non Equilibrium Electronic Quantum Dynamics in Atto Excited Molecules. In 2021 Conference on Lasers and Electro-Optics Europe and European Quantum Electronics Conference, CLEO/Europe-EQEC 2021. Institute of Electrical and Electronics Engineers Inc. doi:10.1109/CLEO/Europe-EQEC52157.2021.9542616

Zhou, Z., Wang, J., Levine, R. D., Remacle, F., & Willner, I. (2021). DNA-based constitutional dynamic networks as functional modules for logic gates and computing circuit operations. Chemical Science, 12 (15), 5473-5483. doi:10.1039/D1SC01098K

Collini, E., Gattuso, H., Kolodny, Y., Bolzonello, L., Volpato, A., Fridman, H. T., Yochelis, S., Mor, M., Dehnel, J., Lifshitz, E., Paltiel, Y., Levine, R. D., & Remacle, F. (2020). Room-Temperature Inter-Dot Coherent Dynamics in Multilayer Quantum Dot Materials. Journal of Physical Chemistry. C, Nanomaterials and interfaces. doi:10.1021/acs.jpcc.0c05572

Gattuso, H., Fresch, B., Levine, D. R., & Remacle, F. (2020). Coherent Exciton Dynamics in Ensembles of Size-Dispersed CdSe Quantum Dot Dimers Probed via Ultrafast Spectroscopy: A Quantum Computational Study. Applied Sciences, 10 (4), 1328. doi:10.3390/app10041328

Gattuso, H., Levine, R. D., & Remacle, F. (2020). Massively parallel classical logic via coherent dynamics of an ensemble of quantum systems with dispersion in size. Proceedings of the National Academy of Sciences of the United States of America, 117 (35), 21022. doi:10.1073/pnas.2008170117

Komarova, K., Gattuso, H., Levine, R. D., & Remacle, F. (2020). Quantum Device Emulates the Dynamics of Two Coupled Oscillators. Journal of Physical Chemistry Letters, 11, 6990-6995. doi:10.1021/acs.jpclett.0c01880

Komarova, K., Gattuso, H., Levine, R. D., & Remacle, F. (2020). Parallel Quantum Computation of Vibrational Dynamics. Frontiers in Physics, 8, 486. doi:10.3389/fphy.2020.590699

Komarova, K., Remacle, F., & Levine, R. D. (2020). Surprisal of a quantum state: Dynamics, compact representation, and coherence effects. Journal of Chemical Physics, 153 (21), 214105. doi:10.1063/5.0030272

Komarova, K. G., van den Wildenberg, S., Remacle, F., & Levine, R. D. (2020). Correlated electron–nuclear motion during non-adiabatic transitions in LiH and its isotopomers. Journal of Physics : B Atomic Molecular and Optical Physics, 53 (13), 134001. doi:10.1088/1361-6455/ab84c7

Remacle, F., Graeber, T. G., & Levine, R. D. (2020). Thermodynamic energetics underlying genomic instability and whole-genome doubling in cancer. Proceedings of the National Academy of Sciences of the United States of America, 117 (31), 18880. doi:10.1073/pnas.1920870117

Rukin, P. S., Komarova, K. G., Fresch, B., Collini, E., & Remacle, F. (2020). Chirality of a rhodamine heterodimer linked to a DNA scaffold: an experimental and computational study. Physical Chemistry Chemical Physics, 22 (14), 7516-7523. doi:10.1039/d0cp00223b

Valentini, A., van den Wildenberg, S., & Remacle, F. (2020). Selective bond formation triggered by short optical pulses: quantum dynamics of a four-center ring closure. Physical Chemistry Chemical Physics, 22 (39), 22302-22313. doi:10.1039/D0CP03435E

Emonds-Alt, G.* , Mignolet, B.* , Malherbe, C., Monbaliu, J.-C., Remacle, F., & Eppe, G. (2019). Understanding chemical interaction between phosphonate-derivative molecules and silver surface cluster in SERS: a combined experimental and computational approach. Physical Chemistry Chemical Physics. doi:10.1039/C9CP01615E
* These authors have contributed equally to this work.

Bogaert, K. A., Perez, E., Rumin, J., Giltay, A., Carone, M., Coosemans, N., Radoux, M., Eppe, G., Levine, R. D., Remacle, F., & Remacle, C. (2019). Metabolic, physiological, and transcriptomics analysis of batch cultures of the green microalga Chlamydomonas grown on different acetate concentrations. Cells, 8, 367. doi:10.3390/cells8111367

Collini, E., Gattuso, H., Bolzonello, L., Casotto, A., Volpato, A., Dibenedetto, C. N., Fanizza, E., Striccoli, M., & Remacle, F. (2019). Quantum Phenomena in Nanomaterials: Coherent Superpositions of Fine Structure States in CdSe Nanocrystals at Room Temperature. The Journal of Physical Chemistry C. doi:10.1021/acs.jpcc.9b11153

Johnston, H. E., Dickinson, P., Ivens, A. C., Buck, A. H., Levine, R. D., Remacle, F., & Campbell, C. J. (2019). Intracellular redox potential is correlated with miRNA expression in MCF7 cells under hypoxic conditions. Proceedings of the National Academy of Sciences of the United States of America, 116 (39), 19753-19759. doi:10.1073/pnas.1909455116

Komarova, K. G., Remacle, F., & Levine, R. D. (2019). Time resolved mechanism of the isotope selectivity in the ultrafast light induced dissociation in N2. Journal of Chemical Physics, 151 (11). doi:10.1063/1.5118990

Mignolet, B., Curchod, B. F. E., Remacle, F., & Martinez, T. (2019). Sub-femtosecond stark control of molecular photoexcitation with near single-cycle pulses. Journal of Physical Chemistry Letters, 10 (4), 742-747. doi:10.1021/acs.jpclett.8b03814

Reznychenko, B., Paltiel, Y., Remacle, F., Striccoli, M., Mazer, E., Coden, M., Collini, E., Dibenedetto, C. N., Donval, A., Fresch, B., Gattuso, H., & Gross, N. (2019). An n-Bit adder realized via coherent optical parallel computing. In Proceedings of the 4th IEEE International Conference on Rebooting Computing, ICRC 2019 (pp. 8914703). Piscataway, United States - New Jersey: Institute of Electrical and Electronics Engineers Inc. doi:10.1109/ICRC.2019.8914703

Stefanou, M., Chandler, H. J., Mignolet, B., Williams, E., Nanoh, S. A., Thompson, J. O. F., Remacle, F., Schaub, R., & Campbell, E. E. B. (2019). Angle-resolved photoelectron spectroscopy and scanning tunnelling spectroscopy studies of the endohedral fullerene Li@C60. Nanoscale, 10.1039/C8NR07088A. doi:10.1039/C8NR07088A

van den Wildenberg, S., Komarova, K. G., Remacle, F., & Levine, R. D. (2019). Enhancing the non-adiabatic transfer with heavier isotopomers: Effect of mass in the ultrafast electron-nuclear dynamics in LiH induced by few-cycle IR pulses [Poster presentation]. International workshop on atomic physics: "Ultrafast chirality and topology of light and matter", Dresden, Germany.

van den Wildenberg, S., Mignolet, B., Levine, R. D., & Remacle, F. (2019). Temporal and spatially resolved imaging of the correlated nuclear-electronic dynamics and of the ionized photoelectron in a coherently electronically highly excited vibrating LiH molecule. Journal of Chemical Physics, 151 (13), 134310. doi:10.1063/1.5116250

van den Wildenberg, S., Mignolet, B., Levine, R. D., & Remacle, F. (2019). Probing the evolution of electronic coherence induced by CEP-controlled ultrashort IR pulse using VMI and ATAS [Paper presentation]. Invited seminar at the Max-Born Institute for Non-Linear Optics and short pulse spectroscopy, Berlin, Germany.

Yue, L., Wang, S., Wulf, V., Lilienthal, S., Remacle, F., Levine, R. D., & Willner, I. (2019). Consecutive feedback-driven constitutional dynamic networks. Proceedings of the National Academy of Sciences of the United States of America, 116 (8), 2843-2848. doi:10.1073/pnas.1816670116

Ajay, J. S., Komarova, K. G., Remacle, F., & Levine, R. D. (2018). Time-dependent view of an isotope effect in electron-nuclear nonequilibrium dynamics with applications to N2. Proceedings of the National Academy of Sciences of the United States of America. doi:10.1073/pnas.1804455115

Bogaert, K. A., Manoharan-Basil, S. S., Perez, E., Levine, R. D., Remacle, F., & Remacle, C. (2018). Surprisal analysis of genome-wide transcript profiling identifies differentially expressed genes and pathways associated with four growth conditions in the microalga Chlamydomonas. PLoS ONE, 13 (4). doi:10.1371/journal.pone.0195142

Cohen, E., Komm, P., Rosenthal-Strauss, N., Dehnel, J., Lifshitz, E., Yochelis, S., Levine, R. D., Remacle, F., Fresch, B., Marcus, G., & Paltiel, Y. (2018). Fast Energy Transfer in CdSe Quantum Dot Layered Structures: Controlling Coupling with Covalent-Bond Organic Linkers. Journal of Physical Chemistry C, 122, 5753-5758. doi:10.1021/acs.jpcc.7b11799

Emonds-Alt, G., Mignolet, B., Malherbe, C., Monbaliu, J.-C., Remacle, F., & Eppe, G. (2018). A combined study of the binding of Glyphosate on silver nanoparticles and implications for SERS [Poster presentation]. Journée de département 2018.

Fresch, B., Klymenko, M. V., Levine, R. D., Remacle, F., Stepney, S., Rasmussen, S., & Amos, M. (2018). Multivalued Logic at the Nanoscale. In S. Stepney, S. Rasmussen, ... M. Amos (Eds.), Computational Matter (pp. 295-318). Cham, Germany: Springer International Publishing. doi:10.1007/978-3-319-65826-1_15

Fresch, B., Yan, T.-M., Hiluf, D., Collini, E., Levine, R. D., & Remacle, F. (2018). Computing by Non-linear Optical Molecular Response. In S. Stepney, S. Rasmussen, ... M. Amos (Eds.), Computational Matter (pp. 45-53). Cham, Germany: Springer International Publishing. doi:10.1007/978-3-319-65826-1_4

Greisch, J.-F., Ballester-Caudet, A., Kruppa, S. V., Lei, Z., Wang, Q.-M., Riehn, C., & Remacle, F. (2018). Gas-Phase Photoluminescence and Photodissociation of Silver-Capped Hexagold Clusters. Journal of Physical Chemistry. A, 122 (27), 5799-5810. doi:10.1021/acs.jpca.8b01864

Jayantha, S. A., Komarova, K. G., van den Wildenberg, S., Remacle, F., & Levine, R. D. (2018). AttoPhotoChemistry: Coherent Electronic Dynamics and Nuclear Motion. In M. Vrakking & F. Lépine (Eds.), Attosecond Molecular Dynamics (pp. 308-347). Cambridge, United Kingdom: Royal Society of Chemistry. doi:10.1039/9781788012669-00308

Komarova, K. G., Remacle, F., & Levine, R. D. (2018). Propagation of nonstationary electronic and nuclear states: attosecond dynamics in LiF. Molecular Physics, 1-9. doi:10.1080/00268976.2018.1451932

Komarova, K. G., Remacle, F., & Levine, R. D. (2018). On the fly quantum dynamics of electronic and nuclear wave packets. Chemical Physics Letters, 699, 155-161. doi:10.1016/j.cplett.2018.03.050

Kosloff, R., Rabani, E., & Remacle, F. (2018). This special thematic issue of chemical physics ‘Energy and entropy of change: From elementary processes to biology’ celebrates the 80th birthday of Prof. Raphael D. Levine, known as Raphy. Chemical Physics, 514, 1-3. doi:10.1016/j.chemphys.2018.08.052

Mignolet, B., Kanno, M., Shimakura, N., Koseki, S., Remacle, F., Kono, H., & Fujimura, Y. (2018). Ultrafast nonradiative transition pathways in photo-excited pyrazine: Ab initio analysis of time-resolved vacuum ultraviolet photoelectron spectrum. Chemical Physics. doi:10.1016/j.chemphys.2018.07.015

van den Wildenberg, S., Mignolet, B., Levine, R. D., & Remacle, F. (2018). Partitioning method applied to the computation of coupled electronic-nuclear dynamics in LiH induced by strong pulses including photoionization [Paper presentation]. 256th ACS National meeting, Boston, United States - Massachusetts.

van den Wildenberg, S., Mignolet, B., & Remacle, F. (2018). Ultrafast dynamics of LiH molecule induced by ultrashort optical pulses. Influence of photoionization on the electronic coherence [Paper presentation]. Journée de l'école doctorale METAMORPHOSE, Louvain-La-Neuve, Belgium.

van den Wildenberg, S., Mignolet, B., & Remacle, F. (2018). Ultrafast dynamics of LiH molecule induced by ultrashort optical pulses . Influence of photoionization on the electronic coherence [Poster presentation]. Journée de l'école doctorale METAMORPHOSE, Louvain-La-Neuve, Belgium.

van den Wildenberg, S., Mignolet, B., Remacle, F., & Levine, R. D. (2018). Ultrafast photo-induced coupled coherent electornic-nuclear dynamics in small molecules [Poster presentation]. Gordon Research Conference on Photoionization and Photodetachement, Galveston, United States - Texas.

van den Wildenberg, S., Mignolet, B., Roncero-Villa, O., & Remacle, F. (2018). Ultrafast light-induced coupled electronic-nuclear dynamics in HCN-HNC isomers [Paper presentation]. 256th ACS National meeting, Boston, United States - Massachusetts.

Vasudevan, S., Flashner-Abramson, E., Remacle, F., Levine, R. D., & Kravchenko-Balasha, N. (2018). Personalized disease signatures through information-theoretic compaction of big cancer data. Proceedings of the National Academy of Sciences of the United States of America, 115 (30), 7694-7699. doi:10.1073/pnas.1804214115

Willamme, R., Bogaert, K. A., Remacle, F., & Remacle, C. (2018). Surprisal analysis of the transcriptomic response of the green microalga Chlamydomonas to the addition of acetate during day/night cycles. Chemical Physics. doi:10.1016/j.chemphys.2018.04.015

Willamme, R., Bogaert, K. A., Remacle, F., & Remacle, C. (2018). RNA-seq data and surprisal analysis of icl mutant and control strain of the green microalga Chlamydomonas reinhardtii during day/night cycles. Data in Brief, 21, 351-353. doi:10.1016/j.dib.2018.09.104

Yue, L., Wang, S., Lilienthal, S., Wulf, V., Remacle, F., Levine, R. D., & Willner, I. (2018). Intercommunication of DNA-Based Constitutional Dynamic Networks. Journal of the American Chemical Society, 140 (28), 8721-8731. doi:10.1021/jacs.8b03450

Remacle, F., Levine, R. D., Klymenko, M., Gonzalez-Zalba, F., Kaxiras, S., & Sjalander, M. (12 December 2017). Logic Circuit.

Hanozin, E., Mignolet, B., Morsa, D., Sluysmans, D., Duwez, A.-S., Stoddart, J. F., Remacle, F., & De Pauw, E. (October 2017). Where Ion Mobility and Molecular Dynamics Meet to Unravel the (Un)Folding Mechanisms of an Oligorotaxane Molecular Switch. ACS Nano, 11 (10), 10253-10263. doi:10.1021/acsnano.7b04833

Hanozin, E., Mignolet, B., Morsa, D., Sluysmans, D., Duwez, A.-S., Stoddart, J. F., Remacle, F., & De Pauw, E. (June 2017). Coulombic driven multi-conformational aspects of oligorotaxane switches studied by ion mobility mass spectrometry and molecular dynamics [Paper presentation]. 65th ASMS Conference on Mass Spectrometry and Allied Topics, Indianapolis, United States.

Xiong, H., Mignolet, B., Fang, L., Osipov, T., Wolf, T. J. A., Sistrunk, E., Gühr, M., Remacle, F., & Berrah, N. (08 February 2017). The Role of Super-Atom Molecular Orbitals in Doped Fullerenes in a Femtosecond Intense Laser Field. Scientific Reports, 7, 121. doi:10.1038/s41598-017-00124-9

Berrah, N., Xiong, H., Mignolet, B., Fang, L., Osipov, T., Wolf, T. J. A., Sistrunk, E., Gühr, M., Remacle, F., Hodgman, S., Bray, A., Kheifets, A., & Machacek, J. (2017). The Role of Super-Atom Molecular Orbitals in Doped Fullerenes in a Femtosecond Intense Laser Field. Journal of Physics. Conference Series, 875 (4). doi:10.1088/1742-6596/875/4/032017

Bohl, E.* , Mignolet, B.* , Johansson, J. O., Remacle, F., & Campbell, E. E. B. (2017). Low-lying, Rydberg states of polycyclic aromatic hydrocarbons (PAHs) and cyclic alkanes. Physical Chemistry Chemical Physics, 19 (35), 24090-24099. doi:10.1039/c7cp03913a
* These authors have contributed equally to this work.

Cipolloni, M., Fresch, B., Occhiuto, I., Rukin, P., Komarova, K. G., Cecconello, A., Willner, I., Levine, R. D., Remacle, F., & Collini, E. (2017). Coherent electronic and nuclear dynamics in a rhodamine heterodimer-DNA supramolecular complex. Physical Chemistry Chemical Physics, 19 (34), 23043-23051. doi:10.1039/c7cp01334e

Emonds-Alt, G., Mignolet, B., Malherbe, C., Monbaliu, J.-C., Remacle, F., & Eppe, G. (2017). Molecular modeling as a tool to understand the interaction bewteen glyhposate and nanoparticles for SERS application [Poster presentation]. Journée de département 2017.

Fan, L., Lee, S. K., Tu, Y.-J., Mignolet, B., Couch, D., Dorney, K., Nguyen, Q., Wooldridge, L., Murnane, M., Remacle, F., Schlegel, H. B., & Li, W. (2017). A new electron-ion coincidence 3D momentum-imaging method and its application in probing strong field dynamics of 2-phenylethyl-N, N-dimethylamine. Journal of Chemical Physics, 147, 013920. doi:10.1063/1.4981526

Fresch, B., Bocquel, J., Rogge, S., Levine, R. D., & Remacle, F. (2017). Implementation of multivariable logic functions in parallel by electrical addressing a molecule of three dopants in Silicon. Chemphyschem: A European Journal of Chemical Physics and Physical Chemistry, 18, 1790-1797. doi:10.1002/cphc.201700222

Fresch, B., Bocquel, J., Rogge, S., Levine, R. D., & Remacle, F. (2017). A Probabilistic Finite State Logic Machine Realized Experimentally on a Single Dopant Atom. Nano Letters, 17, 1846. doi:10.1021/acs.nanolett.6b05149

Fresch, B., Remacle, F., & Levine, R. D. (2017). Implementation of probabilistic algorithms by multi-chromophoric molecular networks with application to multiple travelling pathways. Chemphyschem: A European Journal of Chemical Physics and Physical Chemistry, 18, 1782-1789. doi:10.1002/cphc.201700228

Klymenko, M. V., Rogge, S., & Remacle, F. (2017). Electronic states and valley-orbit coupling in linear and planar molecules formed by coupled P donors in silicon. Physical Review. B, Condensed Matter, 95 (20), 205301. doi:10.1103/PhysRevB.95.205301

Lilienthal, S., Orbach, R., Willner, I., Remacle, F., & Levine, R. D. (2017). Continuous variables logic via coupled automata using a DNAzyme cascade with feedback. Chemical Science, 8, 2161-2168. doi:10.1039/C6SC03892A

Mignolet, B., Campbell, E., & Remacle, F. (2017). Optical activity of the super-atom molecular orbital (SAMO) states in Li@C60+ conformers. AIP Conference Proceedings. doi:10.1063/1.5012307

Nikodem, A., Levine, R. D., & Remacle, F. (2017). Spatial and temporal control of populations, branching ratios, and electronic coherences in LiH by a single one-cycle infrared pulse. Physical Review. A, General Physics, 95 (5), 053404. doi:10.1103/PhysRevA.95.053404

Nikodem, A., Levine, R. D., & Remacle, F. (2017). Controlling coherent quantum nuclear dynamics in LiH by ultra short IR atto pulses. In K. Yamanouchi, W. Hill, ... F. G. Paulus (Eds.), Progress in Ultrafast Intense Laser Science XIII (pp. 41-65). Dordrecht, Netherlands: Springer. doi:10.1007/978-3-319-64840-8_3

Peters, W. K., Couch, D. E., Mignolet, B., Shi, X., Nguyen, Q. L., Fortenberry, R. C., Schlegel, H. B., Remacle, F., Kapteyn, H. C., Murnane, M. M., & Li, W. (2017). Ultrafast 25-fs relaxation in highly excited states of methyl azide mediated by strong nonadiabatic coupling. Proceedings of the National Academy of Sciences of the United States of America. doi:10.1073/pnas.1712566114

Remacle, F., Goldstein, S. A., & Levine, D. R. (2017). Multivariate Surprisal Analysis of Gene Expression Levels. Entropy, 18 (12), 445. doi:10.3390/e18120445

Schwanen, V., & Remacle, F. (2017). Photoinduced Ultrafast Charge Transfer and Charge Migration in Small Gold Clusters Passivated by a Chromophoric Ligand. Nano Letters, 17 (9), 5672-5681. doi:10.1021/acs.nanolett.7b02568

Sun, S., Mignolet, B., Fan, L., Li, W., Levine, R. D., & Remacle, F. (2017). Nuclear Motion Driven Ultrafast Photodissociative Charge Transfer of the PENNA Cation: An Experimental and Computational Study. Journal of Physical Chemistry. A, 121 (7), 1442. doi:10.1021/acs.jpca.6b12310

van den Wildenberg, S., Mignolet, B., Levine, R. D., & Remacle, F. (2017). Pumping and probing vibrational modulated coupled electronic coherence in HCN using short UV fs laser pulses: A 2D quantum nuclear dynamical study. Physical Chemistry Chemical Physics, 19 (30), 19837-19846. doi:10.1039/c7cp02048a

van den Wildenberg, S., Mignolet, B., Levine, R. D., & Remacle, F. (2017). Pumping and probing vibrational modulated coupled electronic coherence in HCN [Poster presentation]. Journée du département de Chimie, Liège, Belgium.

van den Wildenberg, S., Mignolet, B., & Remacle, F. (2017). Pumping and probing vibrational modulated electronic coherence in HCN by quantum dynamics [Paper presentation]. Invited seminar at the Instituto de fisica fundamental (Consejo Superior des Investigaciones Cientificas), Madrid, Spain.

van den Wildenberg, S., Mignolet, B., Remacle, F., & Levine, R. D. (2017). Pumping and probing vibrational modulated coupled electronic coherence in HCN [Paper presentation]. Journée du département de Chimie.

Ajay, J., Šmydke, J., Remacle, F., & Levine, R. D. (2016). Probing in Space and Time the Nuclear Motion Driven by Nonequilibrium Electronic Dynamics in Ultrafast Pumped N2. Journal of Physical Chemistry. A, 120 (19), 3335-3342. doi:10.1021/acs.jpca.6b00165

Burmistrova, A., Fresch, B., Sluysmans, D., De Pauw, E., Remacle, F., & Duwez, A.-S. (2016). Force measurements reveal how small binders perturb the dissociation mechanisms of DNA duplex sequences. Nanoscale, 8, 11718–11726. doi:10.1039/c6nr02201d

Cipolloni, M., Fresch, B., Occhiuto, I., Komarova, K. G., Cecconello, A., Willner, I., Levine, R. D., Remacle, F., & Collini, E. (2016). Electronic coherences in rhodamine dimers: Vibronic coupling and distance dependence. Optics InfoBase Conference Papers. doi:10.1364/UP.2016.UTu4A.2

Hanozin, E., Mignolet, B., Morsa, D., Stoddart, J. F., Remacle, F., & De Pauw, E. (2016). Coulombic driven multi-conformational aspects of oligorotaxane switches studied by ion mobility mass spectrometry [Paper presentation]. 33e metting JFSM.

Klymenko, M., Klein, M., Levine, R. D., & Remacle, F. (2016). Operation of a quantum dot in the finite-state machine mode: Single-electron dynamic memory. Journal of Applied Physics, 120 (2), 024503. doi:10.1063/1.4955422

Klymenko, M., Remacle, F., Sukhoivanov, I. A., & Shulika, O. V. (2016). Single-electron energy spectra of two coupled phosphorus donors in silicon. Proceedings of the International Conference on Advanced Optoelectronics and Lasers, CAOL, 220-221. doi:10.1109/CAOL.2016.7851434

Li, H., Mignolet, B., Wang, Z., Betsch, K. J., Carnes, K. D., Ben-Itzhak, I., Cocke, C. L., Remacle, F., & Kling, M. F. (2016). Transition from SAMO to Rydberg State Ionization in C60 in Femtosecond Laser Fields. Journal of Physical Chemistry Letters, 7 (22), 4677-4682. doi:10.1021/acs.jpclett.6b02139

Mignolet, B., & Remacle, F. (2016). Time-efficient computation of the electronic structure of the C60 super-atom molecular orbital (SAMO) states in TDDFT. AIP Conference Proceedings. doi:10.1063/1.4968641

Nikodem, A., Levine, R. D., & Remacle, F. (2016). Quantum Nuclear Dynamics Pumped and Probed by Ultrafast Polarization Controlled Steering of a Coherent Electronic State in LiH. Journal of Physical Chemistry. A, 120 (19), 3343-3352. doi:10.1021/acs.jpca.6b00140

Rodríguez-Castillo, M., Lugo-Preciado, G., Laurencin, D., Tielens, F., vanderLee, A., Clément, S., Guari, Y., López-de-Luzuriaga, J. M., Monge, M., Remacle, F., & Richeter, S. (2016). Experimental and Theoretical Study of the Reactivity of Gold Nanoparticles Towards Benzimidazole-2-ylidene Ligands. Chemistry, 22. doi:10.1002/chem.201601253

Sjalander, M., Borgstr, G., Klymenko, M., Remacle, F., & Kaxiras, S. (2016). Techniques for modulating error resilience in emerging multi-value technologies. In Proceedings of the ACM International Conference on Computing Frontiers (pp. 55-63). Acm. doi:10.1145/2903150.2903154

van den Wildenberg, S., Mignolet, B., & Remacle, F. (2016). Ultrafast quantum dynamics of a triatomic molecule induced by short strong optical pulses [Paper presentation]. Journée scientifique de la Société Royale de Chimie.

van den Wildenberg, S., Mignolet, B., & Remacle, F. (2016). Ultrafast quantum dynamics induced by short strong optical pulses in a triatomic molecule [Poster presentation]. Journée scientifique de la Société Royale de Chimie, Liège, Belgium.

Zadran, S., Remacle, F., & Levine, R. D. (2016). Microfluidic chip with molecular beacons detects miRNAs in Human CSF to reliably characterize CNS-specific disorders. RNA and Disease, 3, 1183.

Willamme, R., Alsafra, Z., Arumugam, R., Eppe, G., Remacle, F., Levine, R. D., & Remacle, C. (2015). Metabolomic analysis of the green microalga Chlamydomonas reinhardtii cultivated under day/night conditions. Journal of Biotechnology. doi:10.1016/j.jbiotec.2015.04.013

Willamme, R., Alsafra, Z., Alsafra, R., Eppe, G., Remacle, F., Levine, R. D., & Remacle, C. (13 March 2015). The living of the green microalga Chlamydomonas reinhardtii in day/night cycles [Poster presentation]. 3rd UniGR Systems Biology Workshop and 2nd BioComp Symposium, Kaiserslautern, Germany.

Bohl, E., Sokół, K. P., Mignolet, B., Thompson, J. O. F., Johansson, J. O., Remacle, F., & Campbell, E. E. B. (2015). Relative Photoionization Cross Sections of Super-Atom Molecular Orbitals (SAMOs) in C60. Journal of Physical Chemistry. A, 119 (47), 11504-11508. doi:10.1021/acs.jpca.5b10339

Fresch, B., Cipolloni, M., Yan, T.-M., Collini, E., Levine, R. D., & Remacle, F. (2015). Parallel and Multivalued Logic by the Two-Dimensional Photon-Echo Response of a Rhodamine–DNA Complex. Journal of Physical Chemistry Letters, 6, 1714-1718. doi:10.1021/acs.jpclett.5b00514

Fresch, B., & Remacle, F. (2015). An atomistic view of DNA dynamics and its interaction with small binders: insights from Molecular Dynamics and Principal Component Analysis. In C. Joachim (Ed.), Advances in Atom and Single Molecule Machines. Berlin, Germany: Springer.

Klymenko, M., Rogge, S., & Remacle, F. (2015). Multivalley envelope function equations and effective potentials for phosphorus impurity in silicon. Physical Review. B, 92 (19), 195302. doi:10.1103/PhysRevB.92.195302

Kraus, P. M., Mignolet, B., Baykusheva, D., Rupenyan, A., Horný, L., Penka, E. F., Grassi, G., Tolstikhin, O. I., Schneider, J., Jensen, F., Madsen, L. B., Bandrauk, A. D., Remacle, F., & Wörner, H. J. (2015). Measurement and laser control of attosecond charge migration in ionized iodoacetylene. Science, 350 (6262), 790-795. doi:10.1126/science.aab2160

Li, H., Mignolet, B., Wachter, G., Skruszewicz, S., Zherebtsov, S., Süßmann, F., Kessel, A., Trushin, S. A., Kling, N. G., Kübel, M., Ahn, B., Kim, D., Ben-Itzhak, I., Cocke, C. L., Fennel, T., Tiggesbäumker, J., Meiwes-Broer, K. H., Lemell, C., Burgdörfer, J., ... Kling, M. F. (2015). Coherent electronic wave packet motion in c60 controlled by the waveform and polarization of few-cycle laser fields. Physical Review Letters, 114 (12), 123004. doi:10.1103/PhysRevLett.114.123004

Lugo Preciado, J. G., Schwanen, V., Fresch, B., & Remacle, F. (2015). Charge Redistribution Effects on the UV-VIS Spectra of Small Ligated Gold Clusters: a Computational Study. Journal of Physical Chemistry. C, Nanomaterials and interfaces, 119 (20), 10969-10980. doi:10.1021/jp511120j

Oliveira, M. J. T., Mignolet, B., Kus, T., Papadopoulos, T. A., Remacle, F., & Verstraete, M. (2015). Computational benchmarking for ultrafast electron dynamics: wavefunction methods vs density functional theory. Journal of Chemical Theory and Computation, 11, 2221 − 2233. doi:10.1021/acs.jctc.5b00167

Orbach, R., Lilienthal, S., Klein, M., Levine, R. D., Remacle, F., & Willner, I. (2015). Ternary DNA computing using 3 x 3 multiplication matrices. Chemical Science, 6, 1288-1292. doi:10.1039/C4SC02930E

Yan, T.-M., Fresch, B., Levine, R. D., & Remacle, F. (2015). Information processing in parallel through directionally resolved molecular polarization components in coherent multidimensional spectroscopy. Journal of Chemical Physics, 143 (6), 064106. doi:10.1063/1.4928066

Mignolet, B., Levine, R. D., & Remacle, F. (28 June 2014). Charge Migration in the Bifunctional PENNA Cation Induced and Probed by Ultrafast Ionization: A Dynamical Study. Journal of Physics : B Atomic Molecular and Optical Physics, 47, 124011. doi:10.1088/0953-4075/47/12/124011

Mignolet, B., Levine, R. D., & Remacle, F. (13 February 2014). Control of electronic dynamics visualized by angularly resolved photoelectron spectra: A dynamical simulation with an IR pump and XUV attosecond-pulse-train probe. Physical Review. A, Atomic, molecular, and optical physics, 89, 021403. doi:10.1103/PhysRevA.89.021403

Dufour, F., Fresch, B., Durupthy, O., Chaneac, C., & Remacle, F. (2014). Ligand and solvation effects on the structural and electronic properties of small gold clusters. Journal of Physical Chemistry. C, Nanomaterials and interfaces, 118 (8), 4362. doi:10.1021/jp409019z

Fresch, B., & Remacle, F. (2014). Tuning the Properties of Pd Nanoclusters by Ligand Coatings: Electronic Structure Computations on Phosphine, Thiol, and Mixed PhosphineThiol Ligand Shells. Journal of Physical Chemistry. C, Nanomaterials and interfaces. doi:10.1021/jp501392c

Fresch, B., & Remacle, F. (2014). Atomistic account of structural and dynamical changes induced by small binders in the double helix of a short DNA. Physical Chemistry Chemical Physics, 16, 14070-14082. doi:10.1039/c4cp01561d

Klymenko, M., & Remacle, F. (2014). Quantum dot ternary-valued full-adder: Logic synthesis by a multiobjective design optimization based on a genetic algorithm. Journal of Applied Physics, 116 (16), 164316. doi:10.1063/1.4900995

Klymenko, M., & Remacle, F. (2014). Electronic states and wavefunctions of diatomic donor molecular ions in silicon: multi-valley envelope function theory. Journal of Physics: Condensed Matter, 26 (6), 065302. doi:10.1088/0953-8984/26/6/065302

Kravchenko-Balasha, N., Simon, S., Levine, R. D., Remacle, F., & Exman, I. (2014). Computational Surprisal Analysis Speeds-Up Genomic Characterization of Cancer Processes. PLoS ONE, 9 (11), 108549. doi:10.1371/journal.pone.0108549

Kravchenko-Balasha, N., Wang, J., Remacle, F., Levine, R. D., & Heath, J. R. (2014). Glioblastoma cellular architectures are predicted through the characterization of two-cell interactions. Proceedings of the National Academy of Sciences of the United States of America, 111, 6521-6526. doi:10.1073/pnas.1404462111

Mignolet, B., Levine, R. D., & Remacle, F. (2014). Electronic Dynamics by Ultrafast Pump Photoelectron Detachment Probed by Ionization: A Dynamical Simulation of Negative–Neutral–Positive in LiH–. Journal of Physical Chemistry. A, 118 (6721-6729). doi:10.1021/jp504592f

Muskatel, B. H., Remacle, F., & Levine, R. D. (2014). AttoPhotoChemistry. Probing ultrafast electron dynamics by the induced nuclear motion: The prompt and delayed predissociation of N2. Chemical Physics Letters, 601 (0), 45-48. doi:10.1016/j.cplett.2014.03.031

Orbach, R., Remacle, F., Levine, R. D., & Willner, I. (2014). DNAzyme-based 2:1 and 4:1 multiplexers and 1:2 demultiplexer. Chemical Science, 5, 1074 - 1081. doi:10.1039/c3sc52752b

Orbach, R., Wang, F., Lioubashevski, O., Levine, R. D., Remacle, F., & Willner, I. (2014). A full-adder based on reconfigurable DNA-hairpin inputs and DNAzyme computing modules, Edge article. Chemical Science, 5 (9), 3381-3387. doi:10.1039/C4SC00914B

Remacle, F., & Levine, R. D. (2014). Prédiction de la réponse moléculaire à des perturbations mesurée sur des cellules uniques. Médecine/Science, 30, 1129-1135. doi:10.1051/medsci/20143012016

Zadran, S., Remacle, F., & Levine, R. D. (2014). Surprisal Analysis of Glioblastoma Multiform (GBM) MicroRNA Dynamics Unveils Tumor Specific Phenotype. PLoS ONE, 9 (9), 10171. doi:10.1371/journal.pone.0108171

Kus, T., Mignolet, B., Levine, R. D., & Remacle, F. (08 September 2013). Pump and probe of ultrafast charge reorganization in small peptides: A computational study through sudden ionizations. Journal of Physical Chemistry. A, 117 (40), 10513-10525. doi:10.1021/jp407295t

Johansson, J. O., Bohl, E., Henderson, G. G., Mignolet, B., Dennis, T. J. S., Remacle, F., & Campbell, E. E. B. (27 August 2013). Hot electron production and diffuse excited states in C70, C82, and Sc3N@C80 characterized by angular-resolved photoelectron spectroscopy. Journal of Chemical Physics, 139, 084309. doi:10.1063/1.4818987

Mignolet, B., Johansson, O., Campbell, E. E. B., & Remacle, F. (2013). Probing Rapidly-Ionizing Super-Atom Molecular Orbitals in C60: A Computational and Femtosecond Photoelectron Spectroscopy Study. Chemphyschem: A European Journal of Chemical Physics and Physical Chemistry. doi:10.1002/cphc.201300585

Fresch, B., & Remacle, F. (18 April 2013). MOLECULAR DYNAMICS STUDY OF A DNA OLIGONUCLEOTIDE AND ITS COMPLEXES WITH SPECIFIC BINDERS UNDER MECHANICAL STRESS [Poster presentation]. NanoWal workshop.

Fresch, B., Hiluf, D., Collini, E., Levine, R. D., & Remacle, F. (2013). Molecular decision trees realized by ultrafast electronic spectroscopy. Proceedings of the National Academy of Sciences of the United States of America, 110 (43), 17183-17188. doi:10.1073/pnas.1314978110

Gross, A., Li, C. M., Remacle, F., & Levine, R. D. (2013). Free Energy Rhythms in Saccharomyces cerevisiae: A Dynamic Perspective with Implications for Ribosomal Biogenesis. Biochemistry, 52 (9), 1641-1648. doi:10.1021/bi3016982

Mignolet, B., Kus, T., & Remacle, F. (2013). Imaging Orbitals by Ionization or Electron Attachment: The Role of Dyson Orbitals. In C. Joachim & L. Grill (Eds.), Imaging and Manipulating Molecular Orbitals (pp. 41-54). Berlin, Germany: Springer.

Wei, W., Shia, Q., Remacle, F., Qina, L., Shackelford, D., Shin, Y. S., Mischel, P. S., Levine, R. D., & Heath, J. R. (2013). Hypoxia induces a phase transition within a kinase signaling network in cancer cells. Proceedings of the National Academy of Sciences of the United States of America. doi:10.1073/pnas.1303060110

Zadran, S., Remacle, F., & Levine, R. D. (2013). miRNA and mRNA cancer signatures determined by analysis of expression levels in large cohorts of patients. Proceedings of the National Academy of Sciences of the United States of America, 110 (47), 19160-19165. doi:10.1073/pnas.1316991110

Mignolet, B., Levine, R. D., & Remacle, F. (2012). Localized electron dynamics in attosecond-pulse-excited molecular systems: Probing the time-dependent electron density by sudden photoionization. Physical Review. A, Atomic, molecular, and optical physics. doi:10.1103/PhysRevA.86.053429

Fresch, B., Boyen, H. G., & Remacle, F. (10 July 2012). Control of the magnetostructural properties of the Pd13 cluster through its ligand shell: a computational study [Paper presentation]. 16th International Symposium on Small Particles and Inorganic Clusters (ISSPIC XVI), Leuven, Belgium.

Mignolet, B., & Remacle, F. (15 February 2012). Theoretical investigation of the electronic dynamics induced by short pulses and study of the ionization of ABCU in strong fields [Poster presentation]. Gordon research conferences on photoions, photoionization and photodetachment, Galveston, United States - Texas.

Elbaz, J., Wang, F., Remacle, F., & Willner, I. (2012). pH-Programmable DNA Logic Arrays Powered by Modular DNAzyme Libraries. Nano Letters, 10.1021/nl300051. doi:10.1021/nl300051g

Fresch, B., Boyen, H.-G., & Remacle, F. (2012). Magnetostructural effects in ligand stabilized Pd13 clusters: a density functional theory study. Nanoscale, 4 (14), 4138-4147. doi:10.1039/c2nr30581j

Fresch, B., Hanozin, E., Dufour, F., & Remacle, F. (2012). Interplay of structural and electronic stabilizing factors in neutral and cationic phosphine protected Au13 clusters. European Physical Journal D -- Atoms, Molecules, Clusters and Optical Physics, 66 (12). doi:10.1140/epjd/e2012-30575-4

Fresch, B., & Remacle, F. (2012). Modeling of ligand induced changes in the magneto-structural properties of Pd13 cluster [Poster presentation]. Tenth Edition of the conference Quantum Chemistry in Belgium (QCB10).

Fresch, B., & Remacle, F. (2012). Magnetostructural effects in ligand stabilized Pd13 cluster: a density functional theory study [Poster presentation]. TACC-2012, third conference on Theory and Applications of Computational Chemistry, Pavia, Italy.

Fresch, B., Verduijn, J., Mol, J. A., Rogge, S., & Remacle, F. (2012). Querying a quasi-classical Oracle: one bit function identification problem implemented in a single atom transistor. Europhysics Letters, 99 (2), 28004. doi:10.1209/0295-5075/99/28004

Ganesan, R., & Remacle, F. (2012). Stabilization of merocyanine by protonation, charge and external electric fields and effects on the isomerization of spiropyran: a computational study. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 131, 1255. doi:10.1007/s00214-012-1255-2

Johansson, J. O., Henderson, G. G., Remacle, F., & Campbell, E. E. B. (2012). Angular-resolved Photoelectron Spectroscopy of Superatom Orbitals of Fullerenes. Physical Review Letters, 108 (17), 173401. doi:10.1103/PhysRevLett.108.173401

Kravchenko-Balasha, N., Levitzki, A., Goldstein, A., Rotter, V., Gross, A., Remacle, F., & Levine, R. D. (2012). On a fundamental structure of gene networks in living cells. Proceedings of the National Academy of Sciences of the United States of America, 109 (12), 4702-4707. doi:10.1073/pnas.1200790109

Kryachko, E., & Remacle, F. (2012). 20-Nanogold Au20(Td) and Low-Energy Hollow Cages: Void Reactivity. In P. E. Hogan, E. J. Brändas, J. Maruani, P. Piecuch, ... G. Delgado-Barrio (Eds.), Advances in the Theory of Quantum Systems in Chemistry and Physics (pp. 571-598). Springer.

Muskatel, B. H., Remacle, F., & Levine, R. D. (2012). Ultrafast Predissociation Mechanism of the 1Πu States of 14N2 and Its Isotopomers upon Attosecond Excitation from the Ground State. Journal of Physical Chemistry. A. doi:10.1021/jp305354h

Orbach, R., Remacle, F., Levine, R. D., & Willner, I. (2012). Logic reversibility and thermodynamic irreversibility demonstrated by DNAzyme-based Toffoli and Fredkin logic gates. Proceedings of the National Academy of Sciences of the United States of America, 109 (52), 21228-21233. doi:10.1073/pnas.1219672110

Remacle, F., Arumugam, R., & Levine, R. D. (2012). Maximal entropy multivariate analysis. Molecular Physics, 110, 1659-1668. doi:10.1080/00268976.2012.665192

Dufour, F., Durupthy, O., Cassaignon, S., Remacle, F., & Chaneac, C. (September 2011). Structural and morphological Control of TiO2 nanoparticles by selective adsorption of organic molecules [Poster presentation]. International Symposium on Advanced Complex Inorganic Materials, Namur, Septembre 2011, Namur, Belgium.

Mignolet, B., & Remacle, F. (23 August 2011). Stereocontrol of attosecond time-scale electron dynamics in ABCU using ultrafast laser pulses: a computational study [Poster presentation]. CUSO summer school 2011 -Solving the Schrödinger Equation - From Electronic Structure to Quantum Dynamics, Villars sur Ollon, Switzerland.

Fresch, B., & Remacle, F. (30 May 2011). QUASICLASSICAL IMPLEMENTATION OF AN EXACT LEARNING ALGORITHM IN A SINGLE DOPANT DEVICE [Poster presentation]. International meeting on Molecular Logic, Leiden, Netherlands.

Fresch, B., & Remacle, F. (30 May 2011). KINETIC MODEL FOR TRANSIENT CURRENT SPECTROSCOPY ON SINGLE DOPANT DEVICES AND ITS POTENTIAL FOR PARALLEL COMPUTING [Poster presentation]. International meeting on Molecular Logic, Leiden, Netherlands.

Mignolet, B., Gijsbertsen, A., Vrakking, M. J. J., Levine, R. D., & Remacle, F. (12 April 2011). Stereocontrol of attosecond time-scale electron dynamics in ABCU using ultrafast laser pulses: a computational study. Physical Chemistry Chemical Physics, 13 (18), 8331-8344. doi:10.1039/c1cp20094a

Bano, F., Leyh, B., De Pauw, E., Remacle, F., & Duwez, A.-S. (2011). Probing DNA interactions with gold [Paper presentation]. XIII Annual Winter Workshop on Advances in Single-Molecule Research for Biology & Nanoscience, Linz, Austria.

Beil, F., Halfmann, T., Remacle, F., & Levine, R. D. (2011). Logic operations in a doped solid driven by stimulated Raman adiabatic passage. Physical Review. A, Atomic, molecular, and optical physics, 83, 033421. doi:10.1103/PhysRevA.83.033421

Kravchenko-Balasha, N., Remacle, F., Gross, A., Rotter, V., Levitzki, & Levine, R. D. (2011). Convergence of Logic of Cellular Regulation in Different Premalignant Cells by an Information Theoretic Approach. BMC Systems Biology, 5, 42. doi:10.1186/1752-0509-5-42

Mol, J. A., Van der Heijden, J., Verduijn, J., Klein, M., Remacle, F., & Rogge, S. (2011). Balanced ternary addition using a gated silicon nanowire. Applied Physics Letters, 99 (26), 263109. doi:10.1063/1.3669536

Mol, J., Verduijn, J., Levine, R. D., Remacle, F., & Rogge, S. (2011). Integrated logic circuits using single-atom transistors. Proceedings of the National Academy of Sciences of the United States of America, 108 (34), 13969-13972. doi:10.1073/pnas.1109935108

Muskatel, B. H., Remacle, F., Thiemens, M., & Levine, R. D. (2011). On the strong and selective isotope effect in the UV excitation of N2 with implications toward the nebula and Martian atmosphere. Proceedings of the National Academy of Sciences of the United States of America, 108 (15), 6020-6025. doi:10.1073/pnas.1102767108

Remacle, F., Graeber, T., & Levine, R. D. (2011). Whose Entropy: A Maximal Entropy Analysis of Phosphorylation Signaling. Journal of Statistical Physics, 10.1007/s10955-011-0215. doi:10.1007/s10955-011-0215-x

Remacle, F., & Levine, R. D. (2011). Attosecond pumping of nonstationary electronic states of LiH: Charge shake-up and electron density distortion. Physical Review. A, General Physics, 83 (1), 013411.

Shin, Y. S., Remacle, F., Fan, R., Hwang, K., Wei, W., Ahmad, H., Liu, C.-C., Levine, R. D., & Heath, J. R. (2011). Protein Signaling Networks from Single Cell Fluctuations and Information Theory Profiling. Biophysical Journal, 100 (10), 2378-2386. doi:10.1016/j.bpj.2011.04.025

Mignolet, B., & Remacle, F. (05 July 2010). Theoretical study of the ultrafast electron dynamics induced by an atto pulse in the neutral and cationic states of the ABCU molecule [Poster presentation]. 12ème Rencontre des Chimistes Théoriciens Francophones, Namur, Belgium.

Bomble, L., Lauvergnat, D., Remacle, F., & Desouter, M. (2010). Controlled full adder-subtractor by vibrational computing. Physical Chemistry Chemical Physics, 12 (48), 15628-15635. doi:10.1039/c003687k

Elbaz, J., Lioubashevskia, O., Remacle, F., Levine, R. D., & Willner, I. (2010). DNA Computing Circuits Using Libraries of DNAzyme Subunits. Nature Nanotechnology, 5, 417-422. doi:10.1038/nnano.2010.88

Graeber, T. G., Heath, J. R., Skaggs, B. J., Phelps, M. E., Remacle, F., & Levine, R. D. (2010). Maximal Entropy Inference of Oncogenicity from Phosphorylation Signaling. Proceedings of the National Academy of Sciences of the United States of America, 107, 6112-6117. doi:10.1073/pnas.1001149107

Greisch, J.-F., Leyh, B., Remacle, F., & De Pauw, E. (2010). Gas Phase Fullerene Anions Hydrogenation by Methanol Followed by IRMPA Dehydrogenation. Journal of the American Society for Mass Spectrometry, 21 (1), 117-126. doi:10.1016/j.jasms.2009.09.015

Klein, M., Mol, J. A., Verduijn, J., Lansbergen, G. P., Rogge, S., Levine, R. D., & Remacle, F. (2010). Ternary logic implemented on a single dopant atom field effect silicon transistor. Applied Physics Letters, 96, 043107. doi:10.1063/1.3297906

Medalsy, I., Klein, M., Heyman, A., Shoseyov, O., Remacle, F., Levine, R. D., & Porath, D. (2010). Logic implementations using a single nanoparticle-protein hybrid. Nature Nanotechnology, 5, 451-457. doi:10.1038/nnano.2010.62

Morsa, D., Gabelica, V., Rosu, F., Remacle, F., & De Pauw, E. (2010). Internal energy content of ions in a travelling wave ion guide [Paper presentation]. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY.

Periyasamy, G., Durgun, E., Raty, J.-Y., & Remacle, F. (2010). DFT studies of solvation effects on the nanosize bare, thiolated and redox active ligated Au55 cluster. Journal of Physical Chemistry. C, Nanomaterials and interfaces, Protected Metallic Clusters, Quantum Wells and Metal-Nanocrystal Molecules Symposium, 10.1021/jp9119827. doi:10.1021/jp9119827

Periyasamy, G., Levine, R. D., & Remacle, F. (2010). Redox Executed Logic Operations through the Reversible Voltammetric Response Characteristics of Electroactive Self-Assembled Monolayers. Australian Journal of Chemistry, 63 (2), 173-183. doi:10.1071/CH09504

Remacle, F., Kravchenko-Balasha, N., Leviztski, A., & Levine, R. D. (2010). Information-Theoretic Analysis of Phenotype Changes in Early Stages of Carcinogenesis. Proceedings of the National Academy of Sciences of the United States of America, 107, 10324-10329. doi:10.1073/pnas.1005283107

Wang, Z. G., Elbaz, J., Remacle, F., Levine, R. D., & Willner, I. (2010). All-DNA finite-state automata with finite memory. Proceedings of the National Academy of Sciences of the United States of America, 107 (51), 21996-22001. doi:10.1073/pnas.1015858107

YAN, Y., Mol, J. A., Verduijn, J., Rogge, S., Levine, & Remacle, F. (2010). Electrically addressing a molecule-like donor pair in silicon: An atomic scale cyclable full adder logic. Journal of Physical Chemistry. C, Nanomaterials and interfaces, 114, 20380-20386. doi:10.1021/jp103524d

Zhang, C., Periyasamy, G., & Remacle, F. (2010). Bonding patterns of [Ag2-alanine]0,± hybrid complexes and the implementation of Molecular logic gates. International Journal of Quantum Chemistry, 110 (12), 2237-2246. doi:10.1002/qua.22786

Bomble, L., Lauvergnat, D., Remacle, F., & Desouter-Lecomte, M. (2009). Controlled full adder or subtractor by vibrational quantum computing. Physical Review. A, Atomic, molecular, and optical physics, 80 (2). doi:10.1103/PhysRevA.80.022332

Klein, M., Lansbergen, G. P., Mol, J. A., Rogge, S., Levine, R. D., & Remacle, F. (2009). Reconfigurable Logic Devices on a Single Dopant Atom-Operation up to a Full Adder by Using Electrical Spectroscopy. Chemphyschem: A European Journal of Chemical Physics and Physical Chemistry, 10 (1), 162-173. doi:10.1002/cphc.200800568

Long, G. J., Tanase, S., Remacle, F., Periyasamy, G., & Grandjean, F.-X. (2009). Combined Mossbauer Spectral and Density Functional Theory Determination of the Magnetic Easy-Axis in Two High-Spin Iron(II) 2-Pyrazinecarboxylate Complexes. Inorganic Chemistry, 48 (17), 8173-8179. doi:10.1021/ic9003609

Muskatel, B. H., Remacle, F., & Levine, R. D. (2009). The post-Born-Oppenheimer regime: dynamics of electronic motion in molecules by attosecond few-cycle spectroscopy. Physica Scripta, 80 (4). doi:10.1088/0031-8949/80/04/048101

Periyasamy, G., Collin, J., Sauvage, J., Levine, R. D., & Remacle, F. (2009). Electrochemically Driven Sequential Machines: An Implementation of Copper Rotaxanes. Chemistry, 15 (6), 1310-1313. doi:10.1002/chem.200802249

Periyasamy, G., & Remacle, F. (2009). Ligand and Solvation Effects on the Electronic Properties of Au-55 Clusters: A Density Functional Theory Study. Nano Letters, 9 (8), 3007-3011. doi:10.1021/nl901430k

Periyasamy, G., Sour, A., Collin, J., Sauvage, J., & Remacle, F. (2009). Computational, Structural, and Mechanistic Analysis of the Electrochemically Driven Pirouetting Motion of a Copper Rotaxane. Journal of Physical Chemistry B, 113 (18), 6219-6229. doi:10.1021/jp901214b

Remacle, F., & Levine, R. D. (2009). The Elimination of Redundant Constraints in Surprisal Analysis of Unimolecular Dissociation and Other Endothermic Processes. Journal of Physical Chemistry. A, 113 (16), 4658-4664. doi:10.1021/jp811463h

Bomble, L., Lauvergnat, D., Remacle, F., & Desouter-Lecomte, M. (2008). Vibrational computing: Simulation of a full adder by optimal control. Journal of Chemical Physics, 128 (6). doi:10.1063/1.2806800

Bomble, L., Lavorel, B., Remacle, F., & Desouter-Lecomte, M. (2008). Computational investigation and experimental considerations for the classical implementation of a full adder on SO2 by optical pump-probe schemes. Journal of Chemical Physics, 128 (19). doi:10.1063/1.2920486

Klein, M., Levine, R. D., & Remacle, F. (2008). Principles of design of a set-reset finite state logic nanomachine. Journal of Applied Physics, 104 (4). doi:10.1063/1.2970060

Kryachko, E., & Remacle, F. (2008). Implementation of simple logic gates on gold-ammonia bonding patterns in different charge states. Molecular Physics, 106 (2-4), 521-530. doi:10.1080/00268970701881170

Kuznetz, O., Salman, H., Eichen, Y., Remacle, F., Levine, R. D., & Speiser, S. (2008). All optical full adder based on intramolecular electronic energy transfer in the rhodamine-azulene bichromophoric system. Journal of Physical Chemistry C, 112 (40), 15880-15885. doi:10.1021/jp804658b

Nest, M., Remacle, F., & Levine, R. D. (2008). Pump and probe ultrafast electron dynamics in LiH: a computational study. New Journal of Physics, 10. doi:10.1088/1367-2630/10/2/025019

Remacle, F., Long, G. J., & Grandjean, F. (2008). A density functional theory calculation of the electronic properties of several high-spin and low-spin iron(II) pyrazolylborate complexes. Inorganic Chemistry, 47 (10), 4005-4014. doi:10.1021/ic701367b

Torres, E. A., Kompa, K. L., Remacle, F., & Levine, R. D. (2008). Ultrafast vibrational spectroscopy and relaxation in polyatomic molecules: Potential for molecular parallel computing. Chemical Physics, 347 (1-3), 531-545. doi:10.1016/j.chemphys.2008.01.015

Greisch, J.-F., Weinkauf, R., De Pauw, E., Kryachko, E., & Remacle, F. (2007). Charge distribution in 3'-deoxythymidine-fullerene: Mass spectrometry, laser excitation, and computational studies. Israel Journal of Chemistry, 47 (1), 25-35. doi:10.1560/IJC.47.1.25

Klein, M., Rogge, S., Remacle, F., & Levine, R. D. (2007). Transcending binary logic by gating three coupled quantum dots. Nano Letters, 7, 2795-2799. doi:10.1021/nl071376e

Kryachko, E., & Remacle, F. (2007). The magic gold cluster AU(20). International Journal of Quantum Chemistry, 107 (14), 2922-2934. doi:10.1002/qua.21504

Kryachko, E., & Remacle, F. (2007). The gold-ammonia bonding patterns of neutral and charged complexes Au m 0+/-1-(NH3)n. I. Bonding and charge alternation. Journal of Chemical Physics, 127 (19), 194305. doi:10.1063/1.2786996

Remacle, F., Kienberger, R., Krausz, F., & Levine, R. D. (2007). On the feasibility of an ultrafast purely electronic reorganization in lithium hydride. Chemical Physics, 338, 342-347. doi:10.1016/j.chemphys.2007.05.012

Remacle, F., & Levine, R. D. (2007). Towards parallel computing: representation of a linear finite state digital logic machine by a molecular relaxation process. European Physical Journal D -- Atoms, Molecules, Clusters and Optical Physics, 42 (1), 49-59. doi:10.1140/epjd/e2006-00277-9

Remacle, F., & Levine, R. D. (2007). Time-resolved electrochemical spectroscopy of charge migration in molecular wires: Computational evidence for rich electronic dynamics. Journal of Physical Chemistry C, 111 (5), 2301-2309. doi:10.1021/jp0658647

Remacle, F., & Levine, R. D. (2007). Probing ultrafast purely electronic charge migration in small peptides. Zeitschrift für Physikalische Chemie, 221 (5), 647-661. doi:10.1524/zpch.2007.221.5.647

Remacle, F., Nest, M., & Levine, R. D. (2007). Laser steered ultrafast quantum dynamics of electrons in LiH. Physical Review Letters, 99 (18), 183902. doi:10.1103/PhysRevLett.99.183902

Xu, K., Green, J. E., Heath, J. R., Remacle, F., & Levine, R. D. (2007). The emergence of a coupled quantum dot array in a doped silicon nanowire gated by ultrahigh density top gate electrodes. Journal of Physical Chemistry C, 111 (48), 17852-17860. doi:10.1021/jp071353o

Remacle, F., & Levine, R. D. (2006). The time scale for electronic reorganization upon sudden ionization of the water and water-methanol hydrogen bonded dimers and of the weakly bound NO dimer. Journal of Chemical Physics, 125 (13). doi:10.1063/1.2227023

Remacle, F., & Levine, R. D. (2006). Electrical transport in saturated and conjugated molecular wires. Faraday Discussions, 131, 45-67. doi:10.1039/b505696a

Remacle, F., & Levine, R. D. (2006). An electronic time scale in chemistry. Proceedings of the National Academy of Sciences of the United States of America, 103 (18), 6793-6798. doi:10.1073/pnas.0601855103

Remacle, F., & Levine, R. D. (2006). All-optical digital logic: Full addition or subtraction on a three-state system. Physical Review. A, Atomic, molecular, and optical physics, 73 (3). doi:10.1103/PhysRevA.73.033820

Remacle, F., Weinkauf, R., & Levine, R. D. (2006). Molecule-based photonically switched half and full adder. Journal of Physical Chemistry. A, 110 (1), 177-184. doi:10.1021/jp0557417

Greisch, J.-F., Gabelica, V., Remacle, F., & De Pauw, E. (2003). Thermometer ions for matrix-enhanced laser desorption/ionization internal energy calibration. Rapid Communications in Mass Spectrometry, 17 (16), 1847-1854. doi:10.1002/rcm.1124

Urbain, P., Leyh, B., & Remacle, F. (1999). Unimolecular reaction dynamics from kinetic energy release distributions.IV. Dissociation of the Pyridine ion. International Journal of Mass Spectrometry and Ion Processes, 185-187, 155-163.

Urbain, P., Leyh, B., Remacle, F., LORQUET, A., Flammang, R., & Lorquet, J.-C. (1999). Unimolecular reaction dynamics from kinetic energy release distributions. III. A comparative study of the halogenobenzene cations. Journal of Chemical Physics, 110 (2-12), 2911-2921. doi:10.1063/1.477934

Urbain, P., Remacle, F., Leyh, B., & Lorquet, J.-C. (1996). Unimolecular Reaction Dynamics from Kinetic Energy Release Distributions. 2. A Study of the Reaction C6H5Br+->C6H5++Br by the Maximum Entropy Method. Journal of Physical Chemistry, 100 (19), 8003-8007. doi:10.1021/jp953069f

Remacle, F., Lorquet, J.-C., & Levine, R. D. (1993). Unimolecular dissociation of selectively excited polyatomic molecules. Chemical Physics Letters, 209 (4), 315-324. doi:10.1016/0009-2614(93)80024-J

Desouter, M., & Remacle, F. (1992). Local decoupling of a bunch of resonances and associated trapping effect. Chemical Physics, 164, 11-22. doi:10.1016/0301-0104(92)87125-S

Remacle, F., Desouter-Lecomte, M., & Lorquet, J.-C. (1991). Quantum effects in competitive unimolecular reactions. Chemical Physics, 153 (1-2), 201-217. doi:10.1016/0301-0104(91)90019-P

Remacle, F., Desouter, M., & Lorquet, J.-C. (1991). Quantum effects in competitive decay. Chemical Physics, 153, 201-217.

Remacle, F., Munster, M., Pavlov-Verevkin, V. B., & Desouter, M. (1990). Trapping in competitive decay of degenerate states. Physical letters A, 145, 265-268. doi:10.1016/0375-9601(90)90361-Q

Remacle, F., Desouter, M., & Lorquet, J.-C. (1989). Extracting laws of decay in the femto-picosecond range from autocorrelation functions. Journal of Chemical Physics, 91, 4155-4168. doi:10.1063/1.456793

Remacle, F., Dehareng, D., & Lorquet, J.-C. (1988). NONADIABATIC UNIMOLECULAR REACTIONS .2. ISOTOPE EFFECTS ON THE KINETIC-ENERGY RELEASE. Journal of Physical Chemistry, 92 (16), 4784-4787. doi:10.1021/j100327a044

Remacle, F., Petitjean, S., Dehareng, D., & Lorquet, J.-C. (1987). AN ABINITIO STUDY OF THE ISOMERIZATION AND FRAGMENTATION OF CHO2+ IONS - AN EXAMPLE OF SPIN-CONTROLLED REACTIONS. International Journal of Mass Spectrometry and Ion Processes, 77 (2-3), 187-201. doi:10.1016/0168-1176(87)87007-6