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Emmanuel Fromager, Ph.D. - Publications

Affiliations: 
Université de Strasbourg 
Area:
Theoretical Chemistry
Website:
http://quantique.u-strasbg.fr/doku.php?id=fr:pageperso:ef:welcome
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25 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Yalouz S, Sekaran S, Fromager E, Saubanère M. Quantum embedding of multi-orbital fragments using the block-Householder transformation. The Journal of Chemical Physics. 157: 214112. PMID 36511541 DOI: 10.1063/5.0125683  0.346
2022 Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, ... ... Fromager E, et al. DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science. Physical Chemistry Chemical Physics : Pccp. PMID 36269074 DOI: 10.1039/d2cp02827a  0.451
2021 Cernatic F, Senjean B, Robert V, Fromager E. Ensemble Density Functional Theory of Neutral and Charged Excitations : Exact Formulations, Standard Approximations, and Open Questions. Topics in Current Chemistry (Cham). 380: 4. PMID 34825294 DOI: 10.1007/s41061-021-00359-1  0.369
2020 Brandenburg JG, Burke K, Fromager E, Gatti M, Giarrusso S, Gidopoulos NI, Gori-Giorgi P, Gowland D, Helgaker T, Hodgson MJP, Lacombe L, Levi G, Loos PF, Maitra NT, Maurina Morais E, et al. New approaches to study excited states in density functional theory: general discussion. Faraday Discussions. PMID 33245076 DOI: 10.1039/d0fd90026e  0.492
2020 Fromager E, Gidopoulos N, Gori-Giorgi P, Helgaker T, Loos PF, Malcomson T, Pernal K, Savin A, Truhlar DG, Wibowo M, Yang W. Strong correlation in density functional theory: general discussion. Faraday Discussions. PMID 33241821 DOI: 10.1039/d0fd90025g  0.48
2020 Brandenburg JG, Burke K, Cancio A, Erhard J, Fromager E, Ghosal A, Gidopoulos N, Gori-Giorgi P, Helgaker T, Hourahine B, Jacob CR, Kooi D, Maitra N, Mulay MR, Pernal K, et al. New density-functional approximations and beyond: general discussion. Faraday Discussions. PMID 33232402 DOI: 10.1039/d0fd90023k  0.477
2020 Marut C, Senjean B, Fromager E, Loos PF. Weight dependence of local exchange-correlation functionals in ensemble density-functional theory: double excitations in two-electron systems. Faraday Discussions. PMID 32910116 DOI: 10.1039/D0Fd00059K  0.354
2020 Fromager E. Individual Correlations in Ensemble Density Functional Theory: State- and Density-Driven Decompositions without Additional Kohn-Sham Systems. Physical Review Letters. 124: 243001. PMID 32639839 DOI: 10.1103/PhysRevLett.124.243001  0.344
2019 Deur K, Fromager E. Ground and excited energy levels can be extracted exactly from a single ensemble density-functional theory calculation. The Journal of Chemical Physics. 150: 094106. PMID 30849903 DOI: 10.1063/1.5084312  0.372
2017 Alam MM, Deur K, Knecht S, Fromager E. Combining extrapolation with ghost interaction correction in range-separated ensemble density functional theory for excited states. The Journal of Chemical Physics. 147: 204105. PMID 29195286 DOI: 10.1063/1.4999825  0.304
2017 Vela S, Verot M, Fromager E, Robert V. Electron transport through a spin crossover junction. Perspectives from a wavefunction-based approach. The Journal of Chemical Physics. 146: 064112. PMID 28201891 DOI: 10.1063/1.4975327  0.394
2016 Alam MM, Knecht S, Fromager E. Ghost-interaction correction in ensemble density-functional theory for excited states with and without range separation Physical Review A. 94. DOI: 10.1103/PhysRevA.94.012511  0.302
2015 Fromager E. On the exact formulation of multi-configuration density-functional theory: Electron density versus orbitals occupation Molecular Physics. 113: 419-434. DOI: 10.1080/00268976.2014.993342  0.377
2014 Franck O, Fromager E. Generalised adiabatic connection in ensemble density-functional theory for excited states: Example of the H2molecule Molecular Physics. 112: 1684-1701. DOI: 10.1080/00268976.2013.858191  0.327
2013 Stoyanova A, Teale AM, Toulouse J, Helgaker T, Fromager E. Alternative separation of exchange and correlation energies in multi-configuration range-separated density-functional theory. The Journal of Chemical Physics. 139: 134113. PMID 24116558 DOI: 10.1063/1.4822135  0.476
2013 Fromager E, Knecht S, Jensen HJ. Multi-configuration time-dependent density-functional theory based on range separation. The Journal of Chemical Physics. 138: 084101. PMID 23464134 DOI: 10.1063/1.4792199  0.359
2013 Cornaton Y, Stoyanova A, Jensen HJA, Fromager E. Alternative separation of exchange and correlation energies in range-separated density-functional perturbation theory Physical Review a - Atomic, Molecular, and Optical Physics. 88. DOI: 10.1103/PhysRevA.88.022516  0.305
2013 Cornaton Y, Franck O, Teale AM, Fromager E. Analysis of double-hybrid density functionals along the adiabatic connection Molecular Physics. 111: 1275-1294. DOI: 10.1080/00268976.2013.783640  0.309
2006 Fromager E, Teichteil C, Maron L. Extraction of shape-consistent spin-orbit Pseudo-potential from an effective spin-orbit parameter and application to the tellurium atom International Journal of Quantum Chemistry. 106: 764-771. DOI: 10.1002/Qua.20840  0.655
2005 Fromager E, Vallet V, Schimmelpfennig B, Macak P, Privalov T, Wahlgren U. Spin-orbit effects in electron transfer in neptunyl(VI)-neptunyl(V) complexes in solution. The Journal of Physical Chemistry. A. 109: 4957-60. PMID 16833843 DOI: 10.1021/jp051056o  0.456
2005 Fromager E, Visscher L, Maron L, Teichteil C. On the accuracy of one-component pseudopotential spin-orbit calculations. The Journal of Chemical Physics. 123: 164105. PMID 16268679 DOI: 10.1063/1.2072927  0.646
2005 Fromager E, Teichteil C, Maron L. Atomic spin-orbit pseudopotential definition and its relation to the different relativistic approximations. The Journal of Chemical Physics. 123: 34106. PMID 16080729 DOI: 10.1063/1.1942467  0.667
2005 Fromager E, Teichteil C, Maron L. Atomic spin-orbit pseudopotential definition and its relation to the different relativistic approximations Journal of Chemical Physics. 123. DOI: 10.1063/1.1942467  0.647
2005 Fromager E, Vallet V, Schimmelpfennig B, Macak P, Privalov T, Wahlgren U. Spin-orbit effects in electron transfer in neptunyl(VI)-neptunyl(V) complexes in solution Journal of Physical Chemistry A. 109: 4957-4960. DOI: 10.1021/jp051056o  0.354
2004 Fromager E, Maron L, Teichteil C, Heully JL, Faegri K, Dyall K. An analysis of core effects on shape-consistent pseudopotentials. The Journal of Chemical Physics. 121: 8687-98. PMID 15527332 DOI: 10.1063/1.1798976  0.628
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