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Year Citation  Score
2019 Daoudi S, Semmeq A, Badawi M, Assfeld X, Arfaoui Y, Pastore M. Electronic structure and optical properties of isolated and TiO -grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD-DFT. Journal of Computational Chemistry. PMID 31294857 DOI: 10.1002/jcc.26027  0.48
2019 Burganov TI, Monari A, Katsyuba SA, Mamedov VA, Zhukova NA, Assfeld X. 2,3-(Dibenzimidazol-2-Yl)Quinoxalines: Unexpected Dynamical Effect on Steady-State Electronic Absorption Spectra. The Journal of Physical Chemistry. B. PMID 31192599 DOI: 10.1021/acs.jpcb.9b00974  1
2019 Darari M, Domenichini E, Francés-Monerris A, Cebrián C, Magra K, Beley M, Pastore M, Monari A, Assfeld X, Haacke S, Gros PC. Iron(ii) complexes with diazinyl-NHC ligands: impact of π-deficiency of the azine core on photophysical properties. Dalton Transactions (Cambridge, England : 2003). PMID 31149683 DOI: 10.1039/c9dt01731c  1
2019 Magra K, Domenichini E, Francés-Monerris A, Cebrián C, Beley M, Darari M, Pastore M, Monari A, Assfeld X, Haacke S, Gros PC. Impact of the fac/ mer Isomerism on the Excited-State Dynamics of Pyridyl-carbene Fe(II) Complexes. Inorganic Chemistry. PMID 30950264 DOI: 10.1021/acs.inorgchem.9b00138  1
2018 Francés-Monerris A, Magra K, Darari M, Cebrián C, Beley M, Domenichini E, Haacke S, Pastore M, Assfeld X, Gros PC, Monari A. Synthesis and Computational Study of a Pyridylcarbene Fe(II) Complex: Unexpected Effects of fac/ mer Isomerism in Metal-to-Ligand Triplet Potential Energy Surfaces. Inorganic Chemistry. PMID 30063338 DOI: 10.1021/acs.inorgchem.8b01695  1
2018 Marazzi M, Gattuso H, Monari A, Assfeld X. Steady-State Linear and Non-linear Optical Spectroscopy of Organic Chromophores and Bio-macromolecules. Frontiers in Chemistry. 6: 86. PMID 29666792 DOI: 10.3389/fchem.2018.00086  1
2018 Segarra-Martí J, Zvereva EE, Marazzi M, Brazard J, Dumont E, Assfeld X, Haacke S, Garavelli M, Monari A, Léonard J, Rivalta I. Resolving the singlet excited states manifold of benzophenone by first-principles simulations and ultrafast spectroscopy. Journal of Chemical Theory and Computation. PMID 29614854 DOI: 10.1021/acs.jctc.7b01208  1
2018 Zvereva E, Segarra-Martí J, Marazzi M, Brazard J, Nenov A, Weingart O, Léonard J, Garavelli M, Rivalta I, Dumont E, Assfeld X, Haacke S, Monari A. The effect of solvent relaxation in the ultrafast time-resolved spectroscopy of solvated benzophenone. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 29383356 DOI: 10.1039/c7pp00439g  1
2017 Pastore M, Assfeld X, Mosconi E, Monari A, Etienne T. Unveiling the nature of post-linear response Z-vector method for time-dependent density functional theory. The Journal of Chemical Physics. 147: 024108. PMID 28711042 DOI: 10.1063/1.4991561  1
2017 Loos PF, Rivail JL, Assfeld X. Iterative stochastic subspace self-consistent field method. Journal of Molecular Modeling. 23: 173. PMID 28466425 DOI: 10.1007/s00894-017-3347-3  1
2016 Pastore M, Duchanois T, Liu L, Monari A, Assfeld X, Haacke S, Gros PC. Interfacial charge separation and photovoltaic efficiency in Fe(ii)-carbene sensitized solar cells. Physical Chemistry Chemical Physics : Pccp. PMID 27711638 DOI: 10.1039/c6cp05535d  1
2016 Liu L, Duchanois T, Etienne T, Monari A, Beley M, Assfeld X, Haacke S, Gros PC. A new record excited state (3)MLCT lifetime for metalorganic iron(ii) complexes. Physical Chemistry Chemical Physics : Pccp. PMID 27086578 DOI: 10.1039/c6cp01418f  1
2016 Gattuso H, Spinello A, Terenzi A, Assfeld X, Barone G, Monari A. Circular Dichroism of DNA G-Quadruplexes: Combining Modeling and Spectroscopy to Unravel Complex Structures. The Journal of Physical Chemistry. B. PMID 26943487 DOI: 10.1021/acs.jpcb.6b00634  1
2016 Glushkov VN, Assfeld X. Orthogonality-constrained Hartree–Fock and perturbation theory for high-spin open-shell excited states Theoretical Chemistry Accounts. 135: 1-9. DOI: 10.1007/s00214-015-1759-7  1
2015 Gattuso H, Duchanois T, Besancenot V, Barbieux C, Assfeld X, Becuwe P, Gros PC, Grandemange S, Monari A. Interaction of Iron II Complexes with B-DNA. Insights from Molecular Modeling, Spectroscopy, and Cellular Biology. Frontiers in Chemistry. 3: 67. PMID 26734600 DOI: 10.3389/fchem.2015.00067  1
2015 Dumont E, Wibowo M, Roca-Sanjuán D, Garavelli M, Assfeld X, Monari A. Resolving the Benzophenone DNA-Photosensitization Mechanism at QM/MM Level. The Journal of Physical Chemistry Letters. 6: 576-80. PMID 26262469 DOI: 10.1021/jz502562d  1
2015 Alwan O, Chuluunbaatar O, Assfeld X, Joulakian BB. The three-center parameterized continuum wave function and Dyson orbitals for the determination of the triply differential cross section of the simple ionization of CO2 by electron impact Journal of Physics: Conference Series. 635. DOI: 10.1088/1742-6596/635/7/072018  1
2015 Granados-Castro CM, Ancarani LU, Assfeld X, Gasaneo G, Mitnik DM. Sturmian approach to study photoionization of molecules Journal of Physics: Conference Series. 635. DOI: 10.1088/1742-6596/635/11/112073  1
2015 Alwan O, Chuluunbaatar O, Assfeld X, Joulakian BB. Theoretical study of photo-double ionization of CO2 in the equal energy sharing regime using Dyson orbitals and the parameterized three center continuum wave function Journal of Physics B: Atomic, Molecular and Optical Physics. 48. DOI: 10.1088/0953-4075/48/18/185203  1
2015 Sharmoukh W, Attanzio A, Busatto E, Etienne T, Carli S, Monari A, Assfeld X, Beley M, Caramori S, Gros PC. 2,5-Dithienylpyrrole (DTP) as a donor component in DTP-π-A organic sensitizers: Photophysical and photovoltaic properties Rsc Advances. 5: 4041-4050. DOI: 10.1039/c4ra10342d  1
2015 Dumont E, Wibowo M, Roca-Sanjuán D, Garavelli M, Assfeld X, Monari A. Resolving the benzophenone DNA-photosensitization mechanism at QM/MM level Journal of Physical Chemistry Letters. 6: 576-580. DOI: 10.1021/jz502562d  1
2015 Gattuso H, Assfeld X, Monari A. Modeling DNA electronic circular dichroism by QM/MM methods and Frenkel Hamiltonian Theoretical Chemistry Accounts. 134. DOI: 10.1007/s00214-015-1640-8  1
2015 Rivail JL, Monari A, Assfeld X. The non empirical local self consistent field method: Application to quantum mechanics/molecular mechanics (qm/mm) modeling of large biomolecular systems Quantum Modeling of Complex Molecular Systems. 343-365. DOI: 10.1007/978-3-319-21626-3_13  1
2015 Rivail JL, Ruiz-Lopez M, Assfeld X. Quantum modeling of complex molecular systems Quantum Modeling of Complex Molecular Systems. 1-523. DOI: 10.1007/978-3-319-21626-3  1
2015 Duchanois T, Etienne T, Cebrián C, Liu L, Monari A, Beley M, Assfeld X, Haacke S, Gros PC. An iron-based photosensitizer with extended excited-state lifetime: Photophysical and photovoltaic properties European Journal of Inorganic Chemistry. 2015: 2469-2477. DOI: 10.1002/ejic.201500142  1
2014 Etienne T, Assfeld X, Monari A. New Insight into the Topology of Excited States through Detachment/Attachment Density Matrices-Based Centroids of Charge. Journal of Chemical Theory and Computation. 10: 3906-14. PMID 26588534 DOI: 10.1021/ct500400s  1
2014 Etienne T, Assfeld X, Monari A. Toward a Quantitative Assessment of Electronic Transitions' Charge-Transfer Character. Journal of Chemical Theory and Computation. 10: 3896-905. PMID 26588533 DOI: 10.1021/ct5003994  1
2014 Garrec J, Monari A, Assfeld X, Mir LM, Tarek M. Lipid Peroxidation in Membranes: The Peroxyl Radical Does Not "Float". The Journal of Physical Chemistry Letters. 5: 1653-8. PMID 26270361 DOI: 10.1021/jz500502q  1
2014 Véry T, Ambrosek D, Otsuka M, Gourlaouen C, Assfeld X, Monari A, Daniel C. Photophysical properties of ruthenium(II) polypyridyl DNA intercalators: effects of the molecular surroundings investigated by theory. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 12901-9. PMID 25145959 DOI: 10.1002/chem.201402963  1
2014 Laurent AD, Glushkov VN, Very T, Assfeld X. Toward the understanding of the environmental effects on core ionizations. Journal of Computational Chemistry. 35: 1131-9. PMID 24752947 DOI: 10.1002/jcc.23604  1
2014 Chantzis A, Very T, Despax S, Issenhuth JT, Boeglin A, Hébraud P, Pfeffer M, Monari A, Assfeld X. UV-vis absorption spectrum of a novel Ru(II) complex intercalated in DNA: [Ru(2,2'-bipy)(dppz)(2,2'-ArPy)]⁺. Journal of Molecular Modeling. 20: 2082. PMID 24562852 DOI: 10.1007/s00894-014-2082-2  1
2014 Glushkov VN, Assfeld X. Multireference space without first solving the configuration interaction problem. Journal of Computational Chemistry. 35: 313-23. PMID 24403018 DOI: 10.1002/jcc.23502  1
2014 Alwan O, Chuluunbaatar O, Assfeld X, Naja A, Joulakian BB. (e,2e) simple ionization of CO2 by fast electron impact: Use of three-center parameterized continuum wave function and Dyson orbitals Journal of Physics B: Atomic, Molecular and Optical Physics. 47. DOI: 10.1088/0953-4075/47/22/225201  1
2014 Garrec J, Monari A, Assfeld X, Mir LM, Tarek M. Lipid peroxidation in membranes: The peroxyl radical does not "float" Journal of Physical Chemistry Letters. 5: 1653-1658. DOI: 10.1021/jz500502q  1
2014 Etienne T, Assfeld X, Monari A. New insight into the topology of excited states through detachment/attachment density matrices-based centroids of charge Journal of Chemical Theory and Computation. 10: 3906-3914. DOI: 10.1021/ct500400s  1
2014 Etienne T, Assfeld X, Monari A. Toward a quantitative assessment of electronic transitions" charge-transfer character Journal of Chemical Theory and Computation. 10: 3896-3905. DOI: 10.1021/ct5003994  1
2014 Noureen S, Argazzi R, Monari A, Beley M, Assfeld X, Bignozzi CA, Caramori S, Gros PC. Novel Ru-based sunlight harvesters bearing dithienylpyrrolo (DTP)-bipyridine ligands: Synthesis, characterization and photovoltaic properties Dyes and Pigments. 101: 318-328. DOI: 10.1016/j.dyepig.2013.10.013  1
2014 Etienne T, Chbibi L, Michaux C, Perpète EA, Assfeld X, Monari A. All-organic chromophores for dye-sensitized solar cells: A theoretical study on aggregation Dyes and Pigments. 101: 203-211. DOI: 10.1016/j.dyepig.2013.10.004  1
2014 Etienne T, Michaux C, Monari A, Assfeld X, Perpète EA. Theoretical computation of Betain B30 solvatochromism using a Polarizable Continuum Model Dyes and Pigments. 100: 24-31. DOI: 10.1016/j.dyepig.2013.07.017  1
2014 Etienne T, Gattuso H, Monari A, Assfeld X. QM/MM modeling of Harmane cation fluorescence spectrum in water solution and interacting with DNA Computational and Theoretical Chemistry. 1040: 367-372. DOI: 10.1016/j.comptc.2014.03.026  1
2014 Etienne T, Assfeld X, Monari A. QM/MM calculation of absorption spectra of complex systems: The case of human serum albumin Computational and Theoretical Chemistry. 1040: 360-366. DOI: 10.1016/j.comptc.2014.01.009  1
2014 Duchanois T, Etienne T, Beley M, Assfeld X, Perpète EA, Monari A, Gros PC. Heteroleptic pyridyl-carbene iron complexes with tuneable electronic properties European Journal of Inorganic Chemistry. 3747-3753. DOI: 10.1002/ejic.201402356  1
2013 Etienne T, Very T, Perpète EA, Monari A, Assfeld X. A QM/MM study of the absorption spectrum of harmane in water solution and interacting with DNA: the crucial role of dynamic effects. The Journal of Physical Chemistry. B. 117: 4973-80. PMID 23541279 DOI: 10.1021/jp4017882  1
2013 Monari A, Rivail JL, Assfeld X. Theoretical modeling of large molecular systems. Advances in the local self consistent field method for mixed quantum mechanics/molecular mechanics calculations. Accounts of Chemical Research. 46: 596-603. PMID 23249409 DOI: 10.1021/ar300278j  1
2013 Abtouche S, Very T, Monari A, Brahimi M, Assfeld X. Insight on the interaction of polychlorobiphenyl with nucleic acid-base. Journal of Molecular Modeling. 19: 581-8. PMID 22972692 DOI: 10.1007/s00894-012-1580-3  1
2013 Chantzis A, Very T, Daniel C, Monari A, Assfeld X. Theoretical evidence of photo-induced charge transfer from DNA to intercalated ruthenium (II) organometallic complexes Chemical Physics Letters. 578: 133-137. DOI: 10.1016/j.cplett.2013.05.068  1
2012 Chantzis A, Very T, Monari A, Assfeld X. Improved Treatment of Surrounding Effects: UV/vis Absorption Properties of a Solvated Ru(II) Complex. Journal of Chemical Theory and Computation. 8: 1536-41. PMID 26593648 DOI: 10.1021/ct300129c  1
2012 Zanna N, Monari A, Assfeld X. Theoretical study of the absorption spectrum of a photoisomerizable iron complex. The Journal of Physical Chemistry. A. 116: 11905-12. PMID 23157650 DOI: 10.1021/jp310171r  1
2012 Lachaud F, Jeandon C, Beley M, Ruppert R, Gros PC, Monari A, Assfeld X. Ground and excited state properties of new porphyrin based dyads: a combined theoretical and experimental study. The Journal of Physical Chemistry. A. 116: 10736-44. PMID 23088305 DOI: 10.1021/jp307452d  1
2012 Lachaud F, Jeandon C, Monari A, Assfeld X, Beley M, Ruppert R, Gros PC. New dyads using (metallo)porphyrins as ancillary ligands in polypyridine ruthenium complexes. Synthesis and electronic properties. Dalton Transactions (Cambridge, England : 2003). 41: 12865-71. PMID 22987044 DOI: 10.1039/c2dt31656k  1
2012 Very T, Despax S, Hébraud P, Monari A, Assfeld X. Spectral properties of polypyridyl ruthenium complexes intercalated in DNA: theoretical insights into the surrounding effects of [Ru(dppz)(bpy)2]2+. Physical Chemistry Chemical Physics : Pccp. 14: 12496-504. PMID 22700035 DOI: 10.1039/c2cp40935f  1
2012 Glushkov VN, Assfeld X. On orthogonality constrained multiple core-hole states and optimized effective potential method. Journal of Computational Chemistry. 33: 2058-66. PMID 22696265 DOI: 10.1002/jcc.23041  1
2012 Noureen S, Caramori S, Monari A, Assfeld X, Argazzi R, Bignozzi CA, Beley M, Gros PC. Strong π-delocalization and substitution effect on electronic properties of dithienylpyrrole-containing bipyridine ligands and corresponding ruthenium complexes. Dalton Transactions (Cambridge, England : 2003). 41: 4833-44. PMID 22392345 DOI: 10.1039/c2dt12367c  1
2012 Chantzis A, Very T, Monari A, Assfeld X. Improved treatment of surrounding effects: UV/vis absorption properties of a solvated Ru(II) complex Journal of Chemical Theory and Computation. 8: 1536-1541. DOI: 10.1021/ct300129c  1
2012 Monari A, Very T, Rivail JL, Assfeld X. A QM/MM study on the spinach plastocyanin: Redox properties and absorption spectra Computational and Theoretical Chemistry. 990: 119-125. DOI: 10.1016/j.comptc.2011.11.026  1
2012 Monari A, Very T, Rivail JL, Assfeld X. Effects of mutations on the absorption spectra of copper proteins: A QM/MM study Theoretical Chemistry Accounts. 131: 1-9. DOI: 10.1007/s00214-012-1221-z  1
2012 Carbonniere P, Thicoipe S, Very T, Assfeld X. Vibrational analysis beyond the harmonicity from Ab initio molecular dynamics: Case of cytosine in its anhydrous and aqueous forms International Journal of Quantum Chemistry. 112: 2221-2230. DOI: 10.1002/qua.23194  1
2012 Glushkov VN, Assfeld X. Constrained optimized effective potential approach for excited states Theoretical and Computational Developments in Modern Density Functional Theory. 61-102.  1
2011 Košinová P, Gažák R, Duroux JL, Lazzaroni R, K?en V, Assfeld X, Trouillas P. Dimerisation process of silybin-type flavonolignans: insights from theory. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 1135-42. PMID 21472965 DOI: 10.1002/cphc.201100066  1
2011 Monari A, Assfeld X, Beley M, Gros PC. Theoretical study of new ruthenium-based dyes for dye-sensitized solar cells. The Journal of Physical Chemistry. A. 115: 3596-603. PMID 21428400 DOI: 10.1021/jp201058v  1
2011 Revilla-López G, Laurent AD, Perpète EA, Jacquemin D, Torras J, Assfeld X, Alemán C. Key building block of photoresponsive biomimetic systems. The Journal of Physical Chemistry. B. 115: 1232-42. PMID 21210694 DOI: 10.1021/jp108341a  1
2011 Dumont E, Laurent AD, Assfeld X, Jacquemin D. Performances of recently-proposed functionals for describing disulfide radical anions and similar systems Chemical Physics Letters. 501: 245-251. DOI: 10.1016/j.cplett.2010.11.062  1
2011 Assfeld X, Volatron F. The Jahn-Teller effect: A not so simple "classic" notion | L'effet Jahn-Teller: Retour sur cette notion « basique » faussement simple Actualite Chimique. 26-34.  1
2010 Laurent AD, Assfeld X. Effect of the Enhanced Cyan Fluorescent Protein framework on the UV/visible absorption spectra of some chromophores. Interdisciplinary Sciences, Computational Life Sciences. 2: 38-47. PMID 20640795 DOI: 10.1007/s12539-010-0084-z  1
2010 Ambrosek D, Loos PF, Assfeld X, Daniel C. A theoretical study of Ru(II) polypyridyl DNA intercalators structure and electronic absorption spectroscopy of [Ru(phen)2(dppz)]2+ and [Ru(tap)2(dppz)]2+ complexes intercalated in guanine-cytosine base pairs. Journal of Inorganic Biochemistry. 104: 893-901. PMID 20554006 DOI: 10.1016/j.jinorgbio.2010.04.002  1
2010 Glushkov VN, Assfeld X. Doubly, triply, and multiply excited states from a constrained optimized effective potential method. The Journal of Chemical Physics. 132: 204106. PMID 20515087 DOI: 10.1063/1.3443777  1
2010 Laurent AD, Assfeld X, Jacquemin D, André JM, Perpète EA. Substitution effects on the optical spectra of diarylethene photochroms: Ab initio insights Molecular Simulation. 36: 74-78. DOI: 10.1080/08927020903124551  1
2010 Dumont E, Laurent AD, Assfeld X. Intersulfur distance is a key factor in tuning disulfide radical anion vertical UV-visible absorption Journal of Physical Chemistry Letters. 1: 581-586. DOI: 10.1021/jz900214e  1
2010 Dumont E, Loos PF, Laurent AD, Assfeld X. Electronic effects and ring strain influences on the electron uptake by selenium-containing bonds International Journal of Quantum Chemistry. 110: 513-523. DOI: 10.1002/qua.22072  1
2009 Dumont É, Laurent AD, Loos PF, Assfeld X. Analyzing the Selectivity and Successiveness of a Two-Electron Capture on a Multiply Disulfide-Linked Protein. Journal of Chemical Theory and Computation. 5: 1700-8. PMID 26609860 DOI: 10.1021/ct900093h  1
2009 Rodríguez-Ropero F, Zanuy D, Assfeld X, Alemán C. Modeling an electronic conductor based on natural peptide sequences. Biomacromolecules. 10: 2338-43. PMID 19603792 DOI: 10.1021/bm900524v  1
2009 Flores-Ortega A, Casanovas J, Assfeld X, Alemán C. Protonation of the side group in beta- and gamma-aminated proline analogues: effects on the conformational preferences. The Journal of Organic Chemistry. 74: 3101-8. PMID 19296589 DOI: 10.1021/jo900169s  1
2009 Jacquemin D, Perpète EA, Laurent AD, Assfeld X, Adamo C. Spectral properties of self-assembled squaraine-tetralactam: a theoretical assessment. Physical Chemistry Chemical Physics : Pccp. 11: 1258-62. PMID 19209370 DOI: 10.1039/b817720a  1
2009 Dumont E, Laurent AD, Loos PF, Assfeld X. Analyzing the selectivity and successiveness of a two-electron capture on a multiply disulfide-linked protein Journal of Chemical Theory and Computation. 5: 1700-1708. DOI: 10.1021/ct900093h  1
2009 Assfeld X, Rivail JL. Foreword Journal of Molecular Structure: Theochem. 898: 1. DOI: 10.1016/j.theochem.2008.12.043  1
2009 Loos PF, Dumont E, Laurent AD, Assfeld X. Important effects of neighbouring nucleotides on electron induced DNA single-strand breaks Chemical Physics Letters. 475: 120-123. DOI: 10.1016/j.cplett.2009.05.041  1
2008 Dumont E, Loos PF, Laurent AD, Assfeld X. Huge Disulfide-Linkage'S Electron Capture Variation Induced by α-Helix Orientation. Journal of Chemical Theory and Computation. 4: 1171-3. PMID 26631693 DOI: 10.1021/ct800161m  1
2008 Loos PF, Preat J, Laurent AD, Michaux C, Jacquemin D, Perpète EA, Assfeld X. Theoretical Investigation of the Geometries and UV-vis Spectra of Poly(l-glutamic acid) Featuring a Photochromic Azobenzene Side Chain. Journal of Chemical Theory and Computation. 4: 637-45. PMID 26620938 DOI: 10.1021/ct700188w  1
2008 Dumont E, Loos PF, Assfeld X. Factors governing electron capture by small disulfide loops in two-cysteine peptides. The Journal of Physical Chemistry. B. 112: 13661-9. PMID 18837539 DOI: 10.1021/jp806465e  1
2008 Dumont E, Loos PF, Laurent AD, Assfeld X. Huge disulfide-linkage'S electron capture variation induced by α-helix orientation Journal of Chemical Theory and Computation. 4: 1171-1173. DOI: 10.1021/ct800161m  1
2008 Loos PF, Preat J, Laurent AD, Michaux C, Jacquemin D, Perpète EA, Assfeld X. Theoretical investigation of the geometries and UV-vis spectra of poly(L-glutamic acid) featuring a photochromic azobenzene side chain Journal of Chemical Theory and Computation. 4: 637-645. DOI: 10.1021/ct700188w  1
2008 Dumont E, Loos PF, Assfeld X. Effect of ring strain on disulfide electron attachment Chemical Physics Letters. 458: 276-280. DOI: 10.1016/j.cplett.2008.05.010  1
2007 Loos PF, Assfeld X. Self-Consistent Strictly Localized Orbitals. Journal of Chemical Theory and Computation. 3: 1047-53. PMID 26627423 DOI: 10.1021/ct6003214  1
2007 Jacquemin D, Assfeld X, Preat J, Perpète EA. Comparison of theoretical approaches for predicting the UV/Vis spectra of anthraquinones Molecular Physics. 105: 325-331. DOI: 10.1080/00268970601140974  1
2007 Loos PF, Assfeld X. On the frontier bond location in the QM/MM description of peptides and proteins Aip Conference Proceedings. 963: 308-315. DOI: 10.1063/1.2827014  1
2007 Loos PF, Assfeld X. Self-consistent strictly localized orbitals Journal of Chemical Theory and Computation. 3: 1047-1053. DOI: 10.1021/ct6003214  1
2007 Medved' M, Noga J, Jacquemin D, Assfeld X, Perpète EA. NLO responses of small polymethineimine oligomers: A CCSD(T) study Journal of Molecular Structure: Theochem. 821: 160-165. DOI: 10.1016/j.theochem.2007.07.003  1
2007 Preat J, Loos PF, Assfeld X, Jacquemin D, Perpète EA. A TD-DFT investigation of UV spectra of pyranoïdic dyes: A NCM vs PCM comparison Journal of Molecular Structure: Theochem. 808: 85-91. DOI: 10.1016/j.theochem.2006.12.047  1
2007 Jacquemin D, Perpète EA, Assfeld X, Scalmani G, Frisch MJ, Adamo C. The geometries, absorption and fluorescence wavelengths of solvated fluorescent coumarins: A CIS and TD-DFT comparative study Chemical Physics Letters. 438: 208-212. DOI: 10.1016/j.cplett.2007.03.008  1
2007 Loos PF, Assfeld X, Rivail JL. Intramolecular interactions and cis peptidic bonds Theoretical Chemistry Accounts. 118: 165-171. DOI: 10.1007/s00214-007-0258-x  1
2007 Loos PF, Assfeld X. Core-ionized and core-excited states of macromolecules International Journal of Quantum Chemistry. 107: 2243-2252. DOI: 10.1002/qua.21410  1
2007 Preat J, Loos PF, Assfeld X, Jacquemin D, Perpète EA. DFT and TD-DFT investigation of IR and UV spectra of solvated molecules: Comparison of two SCRF continuum models International Journal of Quantum Chemistry. 107: 574-585. DOI: 10.1002/qua.21182  1
2006 Jacquemin D, Perpète EA, Scalmani G, Frisch MJ, Assfeld X, Ciofini I, Adamo C. Time-dependent density functional theory investigation of the absorption, fluorescence, and phosphorescence spectra of solvated coumarins. The Journal of Chemical Physics. 125: 164324. PMID 17092090 DOI: 10.1063/1.2361290  1
2006 Gardiennet-Doucet C, Assfeld X, Henry B, Tekely P. Revealing successive steps of deprotonation of L- phosphoserine through 13C and 31P chemical shielding tensor fingerprints. The Journal of Physical Chemistry. A. 110: 9137-44. PMID 16854026 DOI: 10.1021/jp062184v  1
2006 Fornili A, Moreau Y, Sironi M, Assfeld X. On the suitability of strictly localized orbitals for hybrid QM/MM calculations. Journal of Computational Chemistry. 27: 515-23. PMID 16444700 DOI: 10.1002/jcc.20366  1
2006 Ghailane R, Perpète E, Assfeld X. Investigation of the complexation reaction between 2-diethylaminomethyl-4-methylphenol and ZnCl2. Reaction mechanism and solvent effects Journal of Molecular Structure: Theochem. 770: 79-86. DOI: 10.1016/j.theochem.2006.05.043  1
2006 Arfaoui Y, Haloui E, Assfeld X. Experimental and theoretical determination of the stable conformation of α,α,2,6-tetrachlorotoluene Journal of Molecular Structure. 794: 328-333. DOI: 10.1016/j.molstruc.2006.03.002  1
2006 Fornili A, Loos PF, Sironi M, Assfeld X. Frozen core orbitals as an alternative to specific frontier bond potential in hybrid Quantum Mechanics/Molecular Mechanics methods Chemical Physics Letters. 427: 236-240. DOI: 10.1016/j.cplett.2006.06.095  1
2004 Gardiennet C, Marica F, Assfeld X, Tekely P. Exploiting the joint action of chemical shielding and heteronuclear dipolar interactions to probe the geometries of strongly hydrogen-bonded silanols. Angewandte Chemie (International Ed. in English). 43: 3565-8. PMID 15293246 DOI: 10.1002/anie.200353339  1
2004 Jacquemin D, Assfeld X, Perpète EA. Solvent effects on the geometry and first hyperpolarizability of polymethineimine Journal of Molecular Structure: Theochem. 710: 13-17. DOI: 10.1016/j.theochem.2004.08.002  1
2004 Moreau Y, Loos PF, Assfeld X. Solvent effects on the asymmetric Diels-Alder reaction between cyclopentadiene and (-)-menthyl acrylate revisited with the three-layer hybrid local self-consistent field/molecular mechanics/self-consistent reaction field method Theoretical Chemistry Accounts. 112: 228-239. DOI: 10.1007/s00214-004-0581-4  1
2004 Assfeld X, Ferré N, Rivail JL. Electrostatic interactions in peptides. Polarisation effects due to an α-helix Theoretical Chemistry Accounts. 111: 328-334.  1
2003 Potrzebowski MJ, Assfeld X, Ganicz K, Olejniczak S, Cartier A, Gardiennet C, Tekely P. An experimental and theoretical study of the 13C and 31P chemical shielding tensors in solid O-phosphorylated amino acids. Journal of the American Chemical Society. 125: 4223-32. PMID 12670244 DOI: 10.1021/ja029840z  1
2003 Ferré N, Assfeld X. A new three-layer hybrid method (LSCF/MM/Madelung) devoted to the study of chemical reactivity in zeolites. Preliminary results Journal of Molecular Structure: Theochem. 632: 83-90. DOI: 10.1016/S0166-1280(03)00290-2  1
2002 Ferré N, Assfeld X, Rivail JL. Specific force field parameters determination for the hybrid ab initio QM/MM LSCF method. Journal of Computational Chemistry. 23: 610-24. PMID 11939595 DOI: 10.1002/jcc.10058  1
2002 Ferré N, Assfeld X. Application of the local self-consistent-field method to core-ionized and core-excited molecules, polymers, and proteins: True orthogonality between ground and excited states Journal of Chemical Physics. 117: 4119-4125. DOI: 10.1063/1.1496462  1
2001 Szabados A, Assfeld X, Surján PR. Near-degeneracy corrections for second-order perturbation theory: Comparison of two approaches Theoretical Chemistry Accounts. 105: 408-412. DOI: 10.1007/s002140000211  1
2001 Hébrant M, Burgoss P, Assfeld X, Joly JP. Micellar extraction of amino acids using chiral hydrophobic selectors. A comparison with chromatographic procedures Journal of the Chemical Society, Perkin Transactions 2. 998-1004.  1
1999 Rivail JL, Ferre N, Angyan J, Assfeld X. Density functional theory applied to very large systems: A QM/MM study of chemical reactivity of zeolites Acs National Meeting Book of Abstracts. COMP-160.  1
1999 Aplincourt P, Ruiz-López MF, Assfeld X, Bohr F. Structure of isolated and solvated peroxyl radicals Journal of Computational Chemistry. 20: 1039-1048.  1
1998 Assfeld X, Ferré N, Rivail JL. The Local Self-Consistent Field Principles and Applications to Combined Quantum Mechanical-Molecular Mechanical Computations on Biomacromolecular Systems Acs Symposium Series. 712: 234-249.  1
1998 Rubini P, Champmartin D, Assfeld X. Determination of the 17O quadrupolar coupling constant and of the 13C shielding tensor anisotropy in solution for molecules containing a COOH group. NMR relaxation study and theoretical calculations Journal De Chimie Physique Et De Physico-Chimie Biologique. 95: 366-376.  1
1998 Guenneau F, Mutzenhardt P, Assfeld X, Canet D. Carbon-13 chemical shielding parameters in liquid hexafluorobenzene determined by NMR relaxation measurements Journal of Physical Chemistry A. 102: 7199-7205.  1
1996 Assfeld X, García J, García JI, Mayoral JA, Proietti MG, Ruiz-López MF, Sánchez MC. Investigation of Dienophile-TiCl(4) Complexation by Means of X-ray Absorption and (13)C-NMR Spectroscopies. The Journal of Organic Chemistry. 61: 1636-1642. PMID 11667029  0.44
1996 Assfeld X, Garapon J, Rinaldi D, Ruiz-López MF, Rivail JL. Equilibrium and non-equilibrium solvent effects in electrophilic halogenation of ethylenic compounds Journal of Molecular Structure: Theochem. 371: 107-116. DOI: 10.1016/S0166-1280(96)04530-7  1
1996 García JI, Mayoral JA, Salvatella L, Assfeld X, Ruiz-López MF. On the conformational preferences of α,β-unsaturated carbonyl compounds. An ab initio study Journal of Molecular Structure: Theochem. 362: 187-197. DOI: 10.1016/0166-1280(95)04391-8  1
1996 Assfeld X, Rivail JL. Quantum chemical computations on parts of large molecules: The ab initio local self consistent field method Chemical Physics Letters. 263: 100-106.  1
1996 Assfeld X, García J, García JI, Mayoral JA, Proietti MG, Ruiz-López MF, Sánchez MC. Investigation of dienophile-TiCl4 complexation by means of X-ray absorption and 13C-NMR spectroscopies Journal of Organic Chemistry. 61: 1636-1642.  1
1995 Assfeld X, Ruiz-López MF, García JI, Mayoral JA, Salvatella L. Importance of electronic and nuclear polarization energy on diastereofacial selectivity of Diels-Alder reactions in aqueous solution Journal of the Chemical Society, Chemical Communications. 1371-1372. DOI: 10.1039/C39950001371  1
1995 Assfeld X, Lopez R, Ruiz-Lopez MF, Gonzalez J, Sordo TL, Sordo JA. Comments on "Ab initio studies on the mechanism of the cycloaddition reaction of fluoroketene with imines: substituent effects (Z. Xu, D. Fang and X. Fu, J. Mol. Struct. (Theochem), 305 (1994) 191)" Journal of Molecular Structure: Theochem. 331: 1-2. DOI: 10.1016/0166-1280(94)03914-7  1
1995 Assfeld X, Almlöf JE, Truhlar DG. Degeneracy-corrected perturbation theory for electronic structure calculations Chemical Physics Letters. 241: 438-444. DOI: 10.1016/0009-2614(95)00650-S  1
1994 Assfeld X, García J, García JI, Mayoral JA, Proietti MG, Ruiz-López MF, Sánchez MC. X-ray absorption spectroscopy investigation on the structure of methyl acrylate-TiCl4 complexes in solution Journal of the Chemical Society, Chemical Communications. 2165-2166. DOI: 10.1039/C39940002165  1
1994 Suárez D, Assfeld X, González J, Ruiz-López MF, Sordo TL, Sordo JA. Solvent effects on hetero Diels-Alder reactions of sulfur dioxide with 1,3-dienes Journal of the Chemical Society, Chemical Communications. 1683-1684. DOI: 10.1039/C39940001683  1
1993 Assfeld X, Sordo JA, González J, Ruiz-López MF, Sordo TL. Electrostatic solvent effect on the ketene-imine cycloaddition reaction Journal of Molecular Structure: Theochem. 287: 193-199. DOI: 10.1016/0166-1280(93)87222-Y  1
1993 Ruiz-López MF, Assfeld X, García JI, Mayoral JA, Salvatella L. Solvent effects on the mechanism and selectivities of asymmetric Diels-Alder reactions Journal of the American Chemical Society. 115: 8780-8787.  1
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