| Year |
Citation |
Score |
| 2023 |
Sirianni DA, Song X, Wairegi S, Wang EB, Mendoza-Gomez SA, Luxon A, Zimmerley M, Nussdorf A, Filatov M, Hoffmann R, Parish CA. Variations on the Bergman Cyclization Theme: Electrocyclizations of Ionic Penta-, Hepta-, and Octadiynes. Journal of the American Chemical Society. 145: 21408-21418. PMID 37747784 DOI: 10.1021/jacs.3c06691 |
0.417 |
|
| 2021 |
Pomogaev V, Lee S, Shaik S, Filatov M, Choi CH. Exploring Dyson's Orbitals and Their Electron Binding Energies for Conceptualizing Excited States from Response Methodology. The Journal of Physical Chemistry Letters. 9963-9972. PMID 34617764 DOI: 10.1021/acs.jpclett.1c02494 |
0.526 |
|
| 2021 |
Park W, Shen J, Lee S, Piecuch P, Filatov M, Choi CH. Internal Conversion between Bright (1) and Dark (2) States in s--Butadiene and s--Hexatriene. The Journal of Physical Chemistry Letters. 9720-9729. PMID 34590847 DOI: 10.1021/acs.jpclett.1c02707 |
0.312 |
|
| 2021 |
Filatov M, Lee S, Choi CH. Description of Sudden Polarization in the Excited Electronic States with an Ensemble Density Functional Theory Method. Journal of Chemical Theory and Computation. PMID 34319730 DOI: 10.1021/acs.jctc.1c00479 |
0.33 |
|
| 2021 |
Lee S, Horbatenko Y, Filatov M, Choi CH. Fast and Accurate Computation of Nonadiabatic Coupling Matrix Elements Using the Truncated Leibniz Formula and Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory. The Journal of Physical Chemistry Letters. 4722-4728. PMID 33983029 DOI: 10.1021/acs.jpclett.1c00932 |
0.302 |
|
| 2021 |
Horbatenko Y, Sadiq S, Lee S, Filatov M, Choi CH. Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) as a Simple yet Accurate Method for Diradicals and Diradicaloids. Journal of Chemical Theory and Computation. PMID 33401894 DOI: 10.1021/acs.jctc.0c01074 |
0.339 |
|
| 2021 |
Horbatenko Y, Lee S, Filatov M, Choi CH. How Beneficial Is the Account of Doubly-Excited Configurations in Linear Response Theory? Journal of Chemical Theory and Computation. PMID 33395286 DOI: 10.1021/acs.jctc.0c01214 |
0.308 |
|
| 2020 |
Filatov M, Lee S, Nakata H, Choi CH. Computation of molecular electron affinities using an ensemble density functional theory method. The Journal of Physical Chemistry. A. PMID 32900199 DOI: 10.1021/acs.jpca.0c06976 |
0.345 |
|
| 2020 |
Filatov M, Lee S, Choi CH. Computation of molecular ionization energies using an ensemble density functional theory method. Journal of Chemical Theory and Computation. PMID 32421323 DOI: 10.1021/acs.jctc.0c00218 |
0.358 |
|
| 2019 |
Horbatenko Y, Lee S, Filatov M, Choi CH. Performance Analysis and Optimization of Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory (MRSF-TDDFT) for Vertical Excitation Energies and Singlet-Triplet Energy Gaps. The Journal of Physical Chemistry. A. PMID 31436418 DOI: 10.1021/acs.jpca.9b07556 |
0.333 |
|
| 2019 |
Lee S, Shostak SA, Filatov M, Choi CH. Conical Intersections in Organic Molecules: Benchmarking Mixed-Reference Spin-Flip Time-Dependent DFT (MRSF-TD-DFT) vs. Spin-Flip TD-DFT. The Journal of Physical Chemistry. A. PMID 31283235 DOI: 10.1021/acs.jpca.9b06142 |
0.353 |
|
| 2019 |
Lee IS, Filatov M, Min SK. Formulation and Implementation of the Spin-Restricted Ensemble-Referenced Kohn-Sham Method in the Context of Density Functional Tight Binding Approach. Journal of Chemical Theory and Computation. PMID 30970213 DOI: 10.1021/acs.jctc.9b00132 |
0.37 |
|
| 2018 |
Lee S, Filatov M, Lee S, Choi CH. Eliminating spin-contamination of spin-flip time dependent density functional theory within linear response formalism by the use of zeroth-order mixed-reference (MR) reduced density matrix. The Journal of Chemical Physics. 149: 104101. PMID 30219009 DOI: 10.1063/1.5044202 |
0.334 |
|
| 2017 |
Filatov M, Martínez TJ, Kim KS. Description of ground and excited electronic states by ensemble density functional method with extended active space. The Journal of Chemical Physics. 147: 064104. PMID 28810777 DOI: 10.1063/1.4996873 |
0.316 |
|
| 2017 |
Filatov M, Liu F, Martínez TJ. Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism. The Journal of Chemical Physics. 147: 034113. PMID 28734302 DOI: 10.1063/1.4994542 |
0.313 |
|
| 2016 |
Youn IS, Kim DY, Cho WJ, Madridejos JM, Lee HM, Kolaski M, Lee J, Baig C, Shin SK, Filatov M, Kim KS. Halogen-π Interactions Between Benzene and X2/CX4 (X = Cl, Br): Assessment of Various Density Functionals with Respect to CCSD(T). The Journal of Physical Chemistry. A. PMID 27802060 DOI: 10.1021/Acs.Jpca.6B09395 |
0.337 |
|
| 2016 |
Filatov M, Martínez TJ, Kim KS. Using the GVB Ansatz to develop ensemble DFT method for describing multiple strongly correlated electron pairs. Physical Chemistry Chemical Physics : Pccp. PMID 26947515 DOI: 10.1039/C6Cp00236F |
0.361 |
|
| 2016 |
Filatov M. Ensemble DFT Approach to Excited States of Strongly Correlated Molecular Systems. Topics in Current Chemistry. 368: 97-124. PMID 25906417 DOI: 10.1007/128_2015_630 |
0.43 |
|
| 2015 |
Zou W, Filatov M, Cremer D. Analytical energy gradient for the two-component normalized elimination of the small component method. The Journal of Chemical Physics. 142: 214106. PMID 26049478 DOI: 10.1063/1.4921915 |
0.313 |
|
| 2015 |
Filatov M, Huix-Rotllant M, Burghardt I. Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations. The Journal of Chemical Physics. 142: 184104. PMID 25978880 DOI: 10.1063/1.4919773 |
0.316 |
|
| 2015 |
Huix-Rotllant M, Nikiforov A, Thiel W, Filatov M. Description of Conical Intersections with Density Functional Methods. Topics in Current Chemistry. PMID 25896441 DOI: 10.1007/128_2015_631 |
0.435 |
|
| 2015 |
Filatov M. Spin-restricted ensemble-referenced Kohn-Sham method: Basic principles and application to strongly correlated ground and excited states of molecules Wiley Interdisciplinary Reviews: Computational Molecular Science. 5: 146-167. DOI: 10.1002/Wcms.1209 |
0.489 |
|
| 2014 |
Gozem S, Melaccio F, Valentini A, Filatov M, Huix-Rotllant M, Ferré N, Frutos LM, Angeli C, Krylov AI, Granovsky AA, Lindh R, Olivucci M. Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection. Journal of Chemical Theory and Computation. 10: 3074-84. PMID 26588278 DOI: 10.1021/Ct500154K |
0.413 |
|
| 2014 |
Filatov M. Description of electron transfer in the ground and excited states of organic donor-acceptor systems by single-reference and multi-reference density functional methods. The Journal of Chemical Physics. 141: 124123. PMID 25273428 DOI: 10.1063/1.4896455 |
0.391 |
|
| 2014 |
Nikiforov A, Gamez JA, Thiel W, Huix-Rotllant M, Filatov M. Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules Journal of Chemical Physics. 141. PMID 25273427 DOI: 10.1063/1.4896372 |
0.424 |
|
| 2014 |
Filatov M, Huix-Rotllant M. Assessment of density functional theory based ΔsCF (self-consistent field) and linear response methods for longest wavelength excited states of extended π-conjugated molecular systems Journal of Chemical Physics. 141. PMID 25028004 DOI: 10.1063/1.4887087 |
0.446 |
|
| 2014 |
Cremer D, Zou W, Filatov M. Dirac-exact relativistic methods: The normalized elimination of the small component method Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 436-467. DOI: 10.1002/Wcms.1181 |
0.314 |
|
| 2013 |
Huix-Rotllant M, Filatov M, Gozem S, Schapiro I, Olivucci M, Ferré N. Assessment of Density Functional Theory for Describing the Correlation Effects on the Ground and Excited State Potential Energy Surfaces of a Retinal Chromophore Model. Journal of Chemical Theory and Computation. 9: 3917-32. PMID 26592387 DOI: 10.1021/Ct4003465 |
0.438 |
|
| 2013 |
Filatov M. Assessment of Density Functional Methods for Obtaining Geometries at Conical Intersections in Organic Molecules. Journal of Chemical Theory and Computation. 9: 4526-4541. PMID 24124402 DOI: 10.1021/Ct400598B |
0.391 |
|
| 2013 |
Zou W, Filatov M, Atwood D, Cremer D. Removal of mercury from the environment: a quantum-chemical study with the normalized elimination of the small component method. Inorganic Chemistry. 52: 2497-504. PMID 23402261 DOI: 10.1021/Ic302444B |
0.312 |
|
| 2013 |
Hauser AW, Gruber T, Filatov M, Ernst WE. Shifts in the ESR spectra of alkali-metal atoms (Li, Na, K, Rb) on helium nanodroplets. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 716-22. PMID 23125112 DOI: 10.1002/Cphc.201200697 |
0.302 |
|
| 2012 |
Filatov M, Zou W, Cremer D. Analytic Calculation of Contact Densities and Mössbauer Isomer Shifts Using the Normalized Elimination of the Small-Component Formalism. Journal of Chemical Theory and Computation. 8: 875-82. PMID 26593349 DOI: 10.1021/Ct2008632 |
0.387 |
|
| 2012 |
Zou W, Filatov M, Cremer D. Development, Implementation, and Application of an Analytic Second Derivative Formalism for the Normalized Elimination of the Small Component Method. Journal of Chemical Theory and Computation. 8: 2617-29. PMID 26592107 DOI: 10.1021/Ct300127E |
0.376 |
|
| 2012 |
Filatov M, Zou W, Cremer D. Communication: On the isotope anomaly of nuclear quadrupole coupling in molecules. The Journal of Chemical Physics. 137: 131102. PMID 23039577 DOI: 10.1063/1.4757568 |
0.318 |
|
| 2012 |
Zou W, Filatov M, Cremer D. Analytic calculation of second-order electric response properties with the normalized elimination of the small component (NESC) method. The Journal of Chemical Physics. 137: 084108. PMID 22938219 DOI: 10.1063/1.4747335 |
0.319 |
|
| 2012 |
Filatov M, Zou W, Cremer D. Relativistically corrected electric field gradients calculated with the normalized elimination of the small component formalism. The Journal of Chemical Physics. 137: 054113. PMID 22894338 DOI: 10.1063/1.4742175 |
0.35 |
|
| 2012 |
Filatov M, Zou W, Cremer D. Analytic calculation of isotropic hyperfine structure constants using the normalized elimination of the small component formalism. The Journal of Physical Chemistry. A. 116: 3481-6. PMID 22424301 DOI: 10.1021/Jp301224U |
0.359 |
|
| 2012 |
Klooster R, Broer R, Filatov M. Calculation of X-ray photoelectron spectra with the use of the normalized elimination of the small component method Chemical Physics. 395: 122-127. DOI: 10.1016/J.Chemphys.2011.05.009 |
0.367 |
|
| 2011 |
Kazaryan A, Lan Z, Schäfer LV, Thiel W, Filatov M. Surface Hopping Excited-State Dynamics Study of the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor. Journal of Chemical Theory and Computation. 7: 2189-2199. PMID 26606488 DOI: 10.1021/Ct200199W |
0.414 |
|
| 2011 |
Filatov M. Theoretical study of the photochemistry of a reversible three-state bis-thiaxanthylidene molecular switch. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3348-53. PMID 22095680 DOI: 10.1002/Cphc.201100444 |
0.383 |
|
| 2011 |
Zou W, Filatov M, Cremer D. Development and application of the analytical energy gradient for the normalized elimination of the small component method. The Journal of Chemical Physics. 134: 244117. PMID 21721622 DOI: 10.1063/1.3603454 |
0.415 |
|
| 2011 |
Filatov M. Antiferromagnetic interactions in the quarter-filled organic conductor (EDO-TTF)2PF6. Physical Chemistry Chemical Physics : Pccp. 13: 12328-34. PMID 21643567 DOI: 10.1039/C0Cp02450C |
0.356 |
|
| 2010 |
Setiawan D, Kazaryan A, Martoprawiro MA, Filatov M. A first principles study of fluorescence quenching in rhodamine B dimers: how can quenching occur in dimeric species? Physical Chemistry Chemical Physics : Pccp. 12: 11238-44. PMID 20676414 DOI: 10.1039/C004573J |
0.334 |
|
| 2010 |
Kazaryan A, Kistemaker JC, Schäfer LV, Browne WR, Feringa BL, Filatov M. Understanding the dynamics behind the photoisomerization of a light-driven fluorene molecular rotary motor. The Journal of Physical Chemistry. A. 114: 5058-67. PMID 20349978 DOI: 10.1021/Jp100609M |
0.307 |
|
| 2010 |
Kurian R, Filatov M. Calibration of 57Fe isomer shift from ab initio calculations: can theory and experiment reach an agreement? Physical Chemistry Chemical Physics : Pccp. 12: 2758-62. PMID 20200755 DOI: 10.1039/B918655G |
0.329 |
|
| 2010 |
Mulder FA, Filatov M. NMR chemical shift data and ab initio shielding calculations: emerging tools for protein structure determination. Chemical Society Reviews. 39: 578-90. PMID 20111782 DOI: 10.1039/B811366C |
0.309 |
|
| 2009 |
Kazaryan A, Filatov M. Density functional study of the ground and excited state potential energy surfaces of a light-driven rotary molecular motor (3R,3'R)-(P,P)-trans-1,1',2,2',3,3',4,4'-octahydro-3,3'-dimethyl-4,4'-biphenanthrylidene. The Journal of Physical Chemistry. A. 113: 11630-4. PMID 19627111 DOI: 10.1021/Jp902389J |
0.408 |
|
| 2009 |
Kurian R, Filatov M. Calibration of 119Sn isomer shift using ab initio wave function methods. The Journal of Chemical Physics. 130: 124121. PMID 19334822 DOI: 10.1063/1.3094259 |
0.334 |
|
| 2009 |
Filatov M. First principles calculation of Mössbauer isomer shift Coordination Chemistry Reviews. 253: 594-605. DOI: 10.1016/J.Ccr.2008.05.002 |
0.382 |
|
| 2008 |
Kurian R, Filatov M. DFT Approach to the Calculation of Mössbauer Isomer Shifts. Journal of Chemical Theory and Computation. 4: 278-85. PMID 26620659 DOI: 10.1021/Ct700227S |
0.383 |
|
| 2008 |
Cremer D, Kraka E, Filatov M. Bonding in mercury molecules described by the normalized elimination of the small component and coupled cluster theory. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 9: 2510-21. PMID 19012313 DOI: 10.1002/Cphc.200800510 |
0.364 |
|
| 2008 |
Danovich D, Filatov M. No-pair bonding in coinage metal dimers. The Journal of Physical Chemistry. A. 112: 12995-3001. PMID 18714956 DOI: 10.1021/Jp803667N |
0.425 |
|
| 2008 |
Kazaryan A, Heuver J, Filatov M. Excitation energies from spin-restricted ensemble-referenced Kohn-Sham method: a state-average approach. The Journal of Physical Chemistry. A. 112: 12980-8. PMID 18616234 DOI: 10.1021/Jp8033837 |
0.491 |
|
| 2008 |
Kollmar C, Filatov M. The role of orbital products in the optimized effective potential method. The Journal of Chemical Physics. 128: 064101. PMID 18282022 DOI: 10.1063/1.2834214 |
0.344 |
|
| 2007 |
Moreira Ide P, Costa R, Filatov M, Illas F. Restricted Ensemble-Referenced Kohn-Sham versus Broken Symmetry Approaches in Density Functional Theory: Magnetic Coupling in Cu Binuclear Complexes. Journal of Chemical Theory and Computation. 3: 764-74. PMID 26627394 DOI: 10.1021/Ct7000057 |
0.394 |
|
| 2007 |
Kollmar C, Filatov M. Optimized effective potential method: is it possible to obtain an accurate representation of the response function for finite orbital basis sets? The Journal of Chemical Physics. 127: 114104. PMID 17887825 DOI: 10.1063/1.2777144 |
0.339 |
|
| 2007 |
Filatov M. On the calculation of Mössbauer isomer shift. The Journal of Chemical Physics. 127: 084101. PMID 17764223 DOI: 10.1063/1.2761879 |
0.366 |
|
| 2007 |
Filatov M, Dyall KG. On convergence of the normalized elimination of the small component (NESC) method Theoretical Chemistry Accounts. 117: 333-338. DOI: 10.1007/S00214-006-0161-X |
0.329 |
|
| 2006 |
Adamo C, Barone V, Bencini A, Broer R, Filatov M, Harrison NM, Illas F, Malrieu JP, Moreira Ide P. Comment on "about the calculation of exchange coupling constants using density-functional theory: the role of the self-interaction error" [J. Chem. Phys. 123, 164110 (2005)]. The Journal of Chemical Physics. 124: 107101; author reply. PMID 16542105 DOI: 10.1063/1.2178791 |
0.366 |
|
| 2006 |
Illas F, Moreira IDPR, Bofill JM, Filatov M. Spin symmetry requirements in density functional theory: The proper way to predict magnetic coupling constants in molecules and solids Theoretical Chemistry Accounts. 116: 587-597. DOI: 10.1007/S00214-006-0104-6 |
0.392 |
|
| 2005 |
Filatov M, Cremer D. Calculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional. The Journal of Chemical Physics. 123: 124101. PMID 16392469 DOI: 10.1063/1.2047467 |
0.384 |
|
| 2005 |
Filatov M, Cremer D. Connection between the regular approximation and the normalized elimination of the small component in relativistic quantum theory. The Journal of Chemical Physics. 122: 064104. PMID 15740364 DOI: 10.1063/1.1844298 |
0.33 |
|
| 2005 |
Filatov M, Cremer D. A gauge-independent zeroth-order regular approximation to the exact relativistic Hamiltonian--formulation and applications. The Journal of Chemical Physics. 122: 44104. PMID 15740232 DOI: 10.1063/1.1839856 |
0.392 |
|
| 2004 |
Filatov M, Cremer D. Revision of the dissociation energies of mercury chalcogenides--unusual types of mercury bonding. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 1547-57. PMID 15535554 DOI: 10.1002/Cphc.200301207 |
0.395 |
|
| 2004 |
Filatov M, Cremer D. Relativistically corrected hyperfine structure constants calculated with the regular approximation applied to correlation corrected ab initio theory. The Journal of Chemical Physics. 121: 5618-22. PMID 15366984 DOI: 10.1063/1.1785772 |
0.361 |
|
| 2004 |
Filatov M, Cremer D. Calculation of indirect nuclear spin-spin coupling constants within the regular approximation for relativistic effects. The Journal of Chemical Physics. 120: 11407-22. PMID 15268175 DOI: 10.1063/1.1752876 |
0.417 |
|
| 2004 |
Illas F, de P. R. Moreira I, Bofill JM, Filatov M. Extent and limitations of density-functional theory in describing magnetic systems Physical Review B. 70. DOI: 10.1103/Physrevb.70.132414 |
0.354 |
|
| 2003 |
Filatov M, Cremer D. On the physical meaning of the ZORA Hamiltonian Molecular Physics. 101: 2295-2302. DOI: 10.1080/0026897031000137670 |
0.322 |
|
| 2003 |
Filatov M, Cremer D. Representation of the exact relativistic electronic Hamiltonian within the regular approximation Journal of Chemical Physics. 119: 11526-11540. DOI: 10.1063/1.1623473 |
0.354 |
|
| 2003 |
Filatov M, Cremer D. Calculation of electric properties using regular approximations to relativistic effects: The polarizabilities of RuO4, OsO4, and HsO4 (Z=108) Journal of Chemical Physics. 119: 1412-1420. DOI: 10.1063/1.1580473 |
0.365 |
|
| 2003 |
Filatov M, Cremer D. Relativistically corrected nuclear magnetic resonance chemical shifts calculated with the normalized elimination of the small component using an effective potential-NMR chemical shifts of molybdenum and tungsten Journal of Chemical Physics. 119: 701-712. DOI: 10.1063/1.1580091 |
0.345 |
|
| 2003 |
Filatov M, Cremer D. Analytic energy derivatives for regular approximations of relativistic effects applicable to methods with and without correlation corrections Journal of Chemical Physics. 118: 6741-6750. DOI: 10.1063/1.1561046 |
0.362 |
|
| 2003 |
Filatov M, Cremer D. Bonding in the ClOO(2A″) and BrOO(2A″) radical: Nonrelativistic single-reference versus relativistic multi-reference descriptions in density functional theory Physical Chemistry Chemical Physics. 5: 2320-2326. DOI: 10.1039/B301627G |
0.456 |
|
| 2003 |
Filatov M. On the binding of carbonyl to a single palladium atom Chemical Physics Letters. 373: 131-135. DOI: 10.1016/S0009-2614(03)00545-1 |
0.347 |
|
| 2003 |
Filatov M, Cremer D. Relativistically corrected geometries obtained with analytical gradients: normalized elimination of the small component using an effective potential Chemical Physics Letters. 370: 647-653. DOI: 10.1016/S0009-2614(03)00181-7 |
0.362 |
|
| 2003 |
de Visser S, Filatov M, Schreiner P, Shaik S. A REKS Assessment of the Face-Diagonal Bond in 1,3-Didehydrocubane and a Comparison with Benzyne Biradicals European Journal of Organic Chemistry. 2003: 4199-4204. DOI: 10.1002/Ejoc.200300201 |
0.565 |
|
| 2002 |
Cremer D, Filatov M, Polo V, Kraka E, Shaik S. Implicit and Explicit Coverage of Multi-reference Effects by Density Functional Theory International Journal of Molecular Sciences. 3: 604-638. DOI: 10.3390/I3060604 |
0.487 |
|
| 2002 |
Gräfenstein J, Kraka E, Filatov M, Cremer D. Can Unrestricted Density-Functional Theory Describe Open Shell Singlet Biradicals? International Journal of Molecular Sciences. 3: 360-394. DOI: 10.3390/I3040360 |
0.411 |
|
| 2002 |
Filatov M. On representation of the Hamiltonian matrix elements in relativistic regular approximation Chemical Physics Letters. 365: 222-231. DOI: 10.1016/S0009-2614(02)01446-X |
0.34 |
|
| 2002 |
Filatov M, Cremer D. A new quasi-relativistic approach for density functional theory based on the normalized elimination of the small component Chemical Physics Letters. 351: 259-266. DOI: 10.1016/S0009-2614(01)01357-4 |
0.38 |
|
| 2002 |
Filatov M, Cremer D. A variationally stable quasi-relativistic method: low-order approximation to the normalized elimination of the small component using an effective potential Theoretical Chemistry Accounts. 108: 168-178. DOI: 10.1007/S00214-002-0374-6 |
0.367 |
|
| 2001 |
Ogliaro F, Cohen S, Filatov M, Harris N, Shaik S. The High-Valent Compound of Cytochrome P450: The Nature of the Fe-S Bond and the Role of the Thiolate Ligand as an Internal Electron Donor This research was sponsored in part by the Israeli Science Foundation (ISF) and the Binational German-Israeli Foundation (GIF). F.O. thanks the EU for a Marie Curie Fellowship. Angewandte Chemie (International Ed. in English). 40: 647. PMID 11241591 DOI: 10.1002/1521-3773(20010216)40:4<647::AID-ANIE6472>3.0.CO;2-J |
0.665 |
|
| 2001 |
De Visser SP, Filatov M, Shaik S. Myers-Saito and Schmittel cyclization of hepta-1,2,4-triene-6-yne: A theoretical REKS study Physical Chemistry Chemical Physics. 3: 1242-1245. DOI: 10.1039/B009965L |
0.641 |
|
| 2001 |
Kraka E, Anglada J, Hjerpe A, Filatov M, Cremer D. M-Benzyne and bicyclo[3.1.0]hexatriene - Which isomer is more stable? - A quantum chemical investigation Chemical Physics Letters. 348: 115-125. DOI: 10.1016/S0009-2614(01)01049-1 |
0.335 |
|
| 2000 |
Ogliaro F, Cohen S, Filatov M, Harris N, Shaik S. The High-Valent Compound of Cytochrome P450: The Nature of the Fe-S Bond and the Role of the Thiolate Ligand as an Internal Electron Donor. Angewandte Chemie (International Ed. in English). 39: 3851-3855. PMID 29711670 DOI: 10.1002/1521-3773(20001103)39:21<3851::Aid-Anie3851>3.0.Co;2-9 |
0.537 |
|
| 2000 |
Harris N, Cohen S, Filatov M, Ogliaro F, Shaik S. Two-State Reactivity in the Rebound Step of Alkane Hydroxylation by Cytochrome P-450: Origins of Free Radicals with Finite Lifetimes This research was sponsored by the Israeli Science Foundation (ISF) and, in part, by the German Israeli Foundation (GIF), and the VW Stiftung. S.S. thanks the Humboldt Foundation for a Senior Research Award. F.O. thanks the EU for a Marie Curie Fellowship. Angewandte Chemie (International Ed. in English). 39: 2003-2007. PMID 10941011 DOI: 10.1002/1521-3773(20000602)39:11<2003::Aid-Anie2003>3.0.Co;2-M |
0.683 |
|
| 2000 |
De Visser SP, Filatov M, Shaik S. REKS calculations on ortho-, meta- and para-benzyne Physical Chemistry Chemical Physics. 2: 5046-5048. DOI: 10.1039/B006786P |
0.652 |
|
| 2000 |
Filatov M, Reckien W, Peyerimhoff SD, Shaik S. What Are the Reasons for the Kinetic Stability of a Mixture of H2and O2? The Journal of Physical Chemistry A. 104: 12014-12020. DOI: 10.1021/Jp0032208 |
0.508 |
|
| 2000 |
Woeller M, Grimme S, Peyerimhoff SD, Danovich D, Filatov M, Shaik S. A Theoretical Study of the Radiationless Decay Mechanism of Cyclic Alkenes in the Lowest Triplet State The Journal of Physical Chemistry A. 104: 5366-5373. DOI: 10.1021/Jp0003398 |
0.565 |
|
| 2000 |
Ogliaro F, Harris N, Cohen S, Filatov M, De Visser SP, Shaik S. A model 'rebound' mechanism of hydroxylation by cytochrome P450: Stepwise and effectively concerted pathways, and their reactivity patterns Journal of the American Chemical Society. 122: 8977-8989. DOI: 10.1021/Ja991878X |
0.76 |
|
| 2000 |
Filatov M, Shaik S, Woeller M, Grimme S, Peyerimhoff S. Locked alkenes with a short triplet state lifetime Chemical Physics Letters. 316: 135-140. DOI: 10.1016/S0009-2614(99)00965-3 |
0.519 |
|
| 2000 |
Filatov M, Shaik S. Artificial symmetry breaking in radicals is avoided by the use of the Ensemble-Referenced Kohn–Sham (REKS) method Chemical Physics Letters. 332: 409-419. DOI: 10.1016/S0009-2614(00)01257-4 |
0.561 |
|
| 2000 |
Harris N, Cohen S, Filatov M, Ogliaro F, Shaik S. Zwei Reaktionswege beim „Wiederanbindungs”-Mechanismus der Alkanhydroxylierung durch Cytochrom P450: Entstehung freier Radikale mit begrenzter Lebensdauer Angewandte Chemie. 112: 2070-2074. DOI: 10.1002/1521-3757(20000602)112:11<2070::Aid-Ange2070>3.0.Co;2-U |
0.681 |
|
| 2000 |
Ogliaro F, Filatov M, Shaik S. Alkane Hydroxylation by Cytochrome P450: Is Kinetic Isotope Effect a Reliable Probe of Transition State Structure? European Journal of Inorganic Chemistry. 2000: 2455-2458. DOI: 10.1002/1099-0682(200012)2000:12<2455::Aid-Ejic2455>3.0.Co;2-4 |
0.72 |
|
| 1999 |
Filatov M, Harris N, Shaik S. On the "Rebound" Mechanism of Alkane Hydroxylation by Cytochrome P450: Electronic Structure of the Intermediate and the Electron Transfer Character in the Rebound Step. Angewandte Chemie (International Ed. in English). 38: 3510-3512. PMID 10602224 DOI: 10.1002/(Sici)1521-3773(19991203)38:23<3510::Aid-Anie3510>3.0.Co;2-# |
0.536 |
|
| 1999 |
Filatov M, Shaik S. Application of spin-restricted open-shell Kohn–Sham method to atomic and molecular multiplet states The Journal of Chemical Physics. 110: 116-125. DOI: 10.1063/1.477941 |
0.555 |
|
| 1999 |
Filatov M, Harris N, Shaik S. A theoretical study of electronic factors affecting hydroxylation by model ferryl complexes of cytochrome P-450 and horseradish peroxidase Journal of the Chemical Society-Perkin Transactions 1. 399-410. DOI: 10.1039/A809385G |
0.564 |
|
| 1999 |
Filatov M, Shaik S. Tetramethyleneethane (TME) Diradical: Experiment and Density Functional Theory Reach an Agreement The Journal of Physical Chemistry A. 103: 8885-8889. DOI: 10.1021/Jp9920489 |
0.539 |
|
| 1999 |
Filatov M, Shaik S. A spin-restricted ensemble-referenced Kohn–Sham method and its application to diradicaloid situations Chemical Physics Letters. 304: 429-437. DOI: 10.1016/S0009-2614(99)00336-X |
0.539 |
|
| 1999 |
Filatov M, Harris N, Shaik S. Über den „Neuanbindungs”-Mechanismus der Alkanhydroxylierung durch Cytochrom P450: elektronische Struktur der Zwischenstufe und Charakter des Elektronentransfers bei der Neuanbindung Angewandte Chemie. 111: 3730-3733. DOI: 10.1002/(Sici)1521-3757(19991203)111:23<3730::Aid-Ange3730>3.0.Co;2-C |
0.432 |
|
| 1998 |
Filatov M, Thiel W. Exchange-correlation density functional beyond the gradient approximation Physical Review A. 57: 189-199. DOI: 10.1103/Physreva.57.189 |
0.305 |
|
| 1998 |
Filatov M, Thiel W. Tests of a density functional with Laplacian terms: activation barriers and bond-stretching energies Chemical Physics Letters. 295: 467-474. DOI: 10.1016/S0009-2614(98)00980-4 |
0.375 |
|
| 1998 |
Filatov M, Shaik S. Spin-restricted density functional approach to the open-shell problem Chemical Physics Letters. 288: 689-697. DOI: 10.1016/S0009-2614(98)00364-9 |
0.523 |
|
| 1998 |
Shaik S, Filatov M, Schröder D, Schwarz H. Electronic Structure Makes a Difference: Cytochrome P-450 Mediated Hydroxylations of Hydrocarbons as a Two-State Reactivity Paradigm Chemistry - a European Journal. 4: 193-199. DOI: 10.1002/(Sici)1521-3765(19980210)4:2<193::Aid-Chem193>3.0.Co;2-Q |
0.571 |
|
| 1997 |
FILATOV M, THIEL W. A new gradient-corrected exchange-correlation density functional Molecular Physics. 91: 847-860. DOI: 10.1080/002689797170950 |
0.364 |
|
| 1997 |
Filatov M, Thiel W. A nonlocal correlation energy density functional from a Coulomb hole model International Journal of Quantum Chemistry. 62: 603-616. DOI: 10.1002/(Sici)1097-461X(1997)62:6<603::Aid-Qua4>3.0.Co;2-# |
0.322 |
|
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