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181

I. S. Lee, M. Filatov, S. K. Min.
Formulation of transition dipole gradients for non-adiabatic dynamics with polaritonic states
Journal of Chemical Physics, 160:154103, 2024

180

M. Filatov(Gulak), V. Mironov, E. Kraka.
Unraveling the effect of aromaticity for the dynamics of excited states of single benzene fluorophores
Journal of Computational Chemistry, 45:1033-1045, 2024

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179

L. Barnesci, D. Kaliakin, M. Huix-Rotllant, N. Ferré, M. Filatov(Gulak), M. Olivucci.
Assessment of the Electron Correlation Treatment on the Quantum-Classical Dynamics of Retinal Protonated Schiff Base Models: XMS-CASPT2, RMS-CASPT2, and REKS Methods
Journal of Chemical Theory and Computation, 19:8189-8200, 2023

178

D. A. Sirianni, X. Song, S. Wairegi, E. B. Wang, S. A. Mendoza-Gomez, A. Luxon, M. Zimmerley, A. Nussdorf, M. Filatov(Gulak), R. Hoffmann, C. A. Parish.
Variations on the Bergman Cyclization Theme: Electrocyclizations of Ionic Penta-, Hepta-, and Octadiynes
Journal of the American Chemical Society, 145:21408-21418, 2023

177

Y. Kim, H. Kim, J. B. Son, M. Filatov, C.H. Choi, N. K. Lee, D. Lee.
Single-Benzene Dual-Emitters Harness Excited-State Antiaromaticity for White Light Generation and Fluorescence Imaging
Angewandte Chemie: International Edition, 62:e202302107, 2023

176

S. Sadiq, W. Park, V. Mironov, S. Lee, M. Filatov(Gulak), C.H. Choi.
Prototropically Controlled Dynamics of Cytosine Photodecay
Journal of Physical Chemistry Letters, 14:791-797, 2023

175

S. Shostak, W. Park, J. Oh, J. Kim, S. Lee, H. Nam, M. Filatov, D. Kim, C.H. Choi.
Ultrafast Excited State Aromatization in Dihydroazulene
Journal of the American Chemical Society, 145:1638-1648, 2023

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174

M. Filatov(Gulak), M. Paolino, R. Pierron, A. Cappelli, G. Giorgi, J. Léonard, M. Huix-Rotllant, N. Ferré, X. Yang, D. Kaliakin, A. Blanco-González, M. Olivucci.
Towards the engineering of a photon-only two-stroke rotary molecular motor
Nature Communications, 13:6433, 2022

173

L. Barneschi, E. Marsili, L. Pedraza-González, D. Padula, L. De Vico, D. Kaliakin, A. Blanco-González, N. Ferré, M. Huix-Rotllant, M. Filatov, M. Olivucci.
On the fluorescence enhancement of arch neuronal optogenetic reporters
Nature Communications, 13:6432, 2022

172

W. Park, J. Shen, S. Lee, P. Piecuch, T. Joo, M. Filatov(Gulak), C. H. Choi.
Dual Fluorescence of Octatetraene Hints at a Novel Type of Singlet-to-Singlet Thermally Activated Delayed Fluorescence Process
Journal of Physical Chemistry C , 126:14976-14985, 2022

171

W. Park, M. Filatov(Gulak), S. Sadiq, I. Gerasimov, S. Lee, T. Joo, C. H. Choi.
A Plausible Mechanism of Uracil Photohydration Involves an Unusual Intermediate
Journal of Physical Chemistry Letters , 13:7072-7080, 2022

170

H. Nakata, M. Filatov(Gulak), C. H. Choi.
Accelerated Deep Learning Dynamics for Atomic Layer Deposition of Al(Me)₃ and Water on OH/Si(111)
ACS Applied Materials & Interfaces , 14:26116-26127, 2022

169

A. Pomogaeva, M. Filatov, C. H. Choi.
Manifestations of strong electron correlation in polyacene: Fundamental gap, density of states, and photoconductivity
Carbon Trends , 7:100146, 2022

168

S. Lee, W. Park, H. Nakata, M. Filatov, C. H. Choi.
Recent advances in ensemble density functional theory and linear response theory for strong correlation
Bull. Korean Chem. Soc. , 43:17-34, 2022

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167

V. Pomogaev, S. Lee, S. Shaik, M. Filatov, C. H. Choi.
Exploring Dyson’s Orbitals and Their Electron Binding Energies for Conceptualizing Excited States from Response Methodology
Journal of Physical Chemistry Letters, 12:9963-9972, 2021

166

W. Park, J. Shen, S. Lee, P. Piecuch, M. Filatov, C. H. Choi.
Internal Conversion between Bright (1¹B_u⁺) and Dark (2¹A_g⁻) States in 2 s-trans-Butadiene and s-trans-Hexatriene
Journal of Physical Chemistry Letters 12:9720-9729, 2021

165

H. Kim, W. Park, Y. Kim, M. Filatov, C. H. Choi, D. Lee.
Relief of excited-state antiaromaticity enables the smallest red emitter
Nature Communications, 12:5409(9), 2021

164

M. Filatov, S. Lee, C. H. Choi.
Description of Sudden Polarization in the Excited Electronic States with an Ensemble Density Functional Theory Method
Journal of Chemical Theory and Computation, 17:5123-5139, 2021

163

S. Lee, Y. Horbatenko, M. Filatov, C. H. Choi.
Fast and Accurate Computation of Nonadiabatic Coupling Matrix Elements Using the Truncated Leibniz Formula and Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory
Journal of Physical Chemistry Letters, 12:4722-4728, 2021

162

W. Park, S. Lee, M. Huix-Rotllant, M. Filatov, C. H. Choi.
Impact of the Dynamic Electron Correlation on the Unusually Long Excited-State Lifetime of Thymine
Journal of Physical Chemistry Letters, 12:4339-4346, 2021

161

M. Filatov, S. Lee, H. Nakata, C. H. Choi.
Signatures of Conical Intersection Dynamics in the Time-Resolved Photoelectron Spectrum of Furan: Theoretical Modeling with an Ensemble Density Functional Theory Method
International Journal of Molecular Sciences, 22:4276, 2021

160

F. Liu, M. Filatov, T. J. Martínez.
Analytical derivatives of the individual state energies in ensemble density functional theory. II. Implementation on graphical processing units (GPUs)
Journal of Chemical Physics, 154:104108, 2021

159

Y. S. Baek, S. Lee, M. Filatov, C. H. Choi.
Optimization of Three State Conical Intersections by Adaptive Penalty Function Algorithm in Connection with the Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory Method (MRSF-TDDFT)
Journal of Physical Chemistry A, 125:1994-2006, 2021

158

X. Nie, M. Filatov, S. R. Kirk, S. Jenkins.
Photochemical ring-opening reactions of oxirane with the Ehrenfest force topology
Chemical Physics Letters, 769:138432, 2021

157

Y. Horbatenko, S. Lee, M. Filatov, C.H. Choi.
How Beneficial Is the Explicit Account of Doubly-Excited Configurations in Linear Response Theory?
Journal of Chemical Theory and Computation, 17:975-984, 2021

156

Y. Horbatenko, S. Sadiq, S. Lee, M. Filatov, C.H. Choi.
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, 17:848-859, 2021

155

B. Mahara, A. Azizi, Y. Yang, M. Filatov, S. R. Kirk, S. Jenkins.
Bond-path-rigidity and Bond-path-flexibility of the Ground State and First Excited State of Fulvene
Chemical Physics Letters, 766:138339, 2021

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154

H. Zhu, C. Gao, M. Filatov, W. Zou.
Mössbauer isomer shifts and effective contact densities obtained by the exact two-component (X2C) relativistic method and its local variants
Physical Chemistry Chemical Physics, 22:26776-26786, 2020

153

M. Filatov, S. Lee, H. Nakata, C. H. Choi.
Computation of Molecular Electron Affinities Using an Ensemble Density Functional Theory Method
Journal of Physical Chemistry A, 124:7795-7804, 2020

152

M. Filatov, S. Lee, H. Nakata, C. H. Choi.
Structural or population dynamics: what is revealed by the time-resolved photoelectron spectroscopy of 1,3-cyclohexadiene? A study with an ensemble density functional theory method
Physical Chemistry Chemical Physics, 22:17567-17573, 2020

151

M. Filatov, S. Lee, C. H. Choi.
Computation of molecular ionization energies using an ensemble density functional theory method
Journal of Chemical Theory and Computation, 16:4489-4504, 2020

150

L. Wang, A. Azizi, T. Xu, M. Filatov, S. R. Kirk, M. J. Paterson, S. Jenkins.
The role of the natural transition orbital density in the S₀ → S₁ and S₀ → S₂ transitions of fulvene with next generation QTAIM
Chemical Physics Letters, 751:137556, 2020

149

L. Wang, A. Azizi, R. Momen, T. Xu, S. R. Kirk, M. Filatov, S. Jenkins.
Next-generation quantum theory of atoms in moleculesf or the S₁/S₀ conical intersections in dynamics trajectories of a light-driven rotary molecular motor
International Journal of Quantum Chemistry, 120:e26062, 2020

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148

Y. Horbatenko, S. Lee, M. Filatov, C. H. Choi.
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
J. Phys. Chem. A, 123:7991-8000, 2019

147

S. Lee, S. A. Shostak, M. Filatov, C. H. Choi.
Conical Intersections in Organic Molecules: Benchmarking Mixed-Reference Spin-Flip Time-Dependent DFT (MRSF-TD-DFT) vs. Spin-Flip TD-DFT
J. Phys. Chem. A, 123:6455-6462, 2019

146

M. Filatov, M. Paolino, S. K. Min, C. H. Choi.
Design and photoisomerization dynamics of a new family of synthetic 2-stroke light driven molecular rotary motors
Chemical Communications, 55:5247-5250, 2019

145

I. S. Lee, M. Filatov, S. K. Min.
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, 15:3021-3032, 2019

144

M. Filatov, S. K. Min, C. H. Choi.
Theoretical modelling of the dynamics of primary photoprocess of cyclopropanone
Physical Chemistry Chemical Physics, 21:2489-2498, 2019

143

X. Bin, A. Azizi, T. Xu, S. R. Kirk, M. Filatov, S. Jenkins.
Next‐generation quantum theory of atoms in molecules for the photochemical ring‐opening reactions of oxirane
International Journal of Quantum Chemistry, 119:e25957, 2019

142

X. Bin, R. Momen, T. Xu, S. R. Kirk, M. Filatov, S. Jenkins.
A 3-D bonding perspective of the factors influencing the relative stability of the S₁/S₀ conical intersections of the penta-2,4-dieniminium cation (PSB3)
International Journal of Quantum Chemistry, 119:e25903, 2019

141

T. Tian, T. Xu, S. R. Kirk, M. Filatov, S. Jenkins.
Next-generation quantum theory of atoms in molecules for the ground and excited state of the ring-opening of cyclohexadiene
International Journal of Quantum Chemistry, 119:e25862, 2019

140

T. Tian, T. Xu, S. R. Kirk, M. Filatov, S. Jenkins.
Next-generation quantum theory of atoms in molecules for the ground and excited state of DHCL
Chemical Physics Letters, 717:91-98, 2019

139

T. Yoshizawa, M. Filatov, D. Cremer, W. Zou.
Calculation of contact densities and Mössbauer isomer shifts utilising the Dirac-exact two-component normalised elimination of the small component (2c-NESC) method
Molecular Physics, 117:1164-1171, 2019

138

M. Filatov, S. K. Min, K. S. Kim.
Non-adiabatic dynamics of ring opening in cyclohexa-1,3-diene described by an ensemble density-functional theory method
Molecular Physics, 117:1128-1141, 2019

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137

M. Filatov, M. Paolino, S. K. Min, K. S. Kim.
Fulgides as Light-Driven Molecular Rotary Motors: Computational Design of a Prototype Compound
Journal of Physical Chemistry Letters, 9:4995-5001, 2018

136

S. Lee, M. Filatov, S. Lee, C. H. Choi.
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
Journal of Chemical Physics, 149:104101, 2018

135

W. J. Huang, T. Xu, S. R. Kirk, M. Filatov, S. Jenkins.
QTAIM and Stress Tensor Bond-path Framework Sets for the Ground and Excited States of Fulvene
Chemical Physics Letters, 713:125-131, 2018

134

M. Filatov, S. K. Min, K. S. Kim.
Direct Nonadiabatic Dynamics by Mixed Quantum-Classical Formalism Connected with Ensemble Density Functional Theory Method: Application to trans-Penta-2,4-dieniminium Cation
Journal of Chemical Theory and Computation, 14:4499-4512, 2018

133

W. J. Huang, R. Momen, A. Azizi, T. Xu, S. R. Kirk, M. Filatov, S. Jenkins.
Next-generation quantum theory of atoms in molecules for the ground and excited states of fulvene
International Journal of Quantum Chemistry, 118:e25768, 2018

132

F. Liu, M. Filatov, T. J. Martínez.
Exploiting graphical processing units to enable accurate excited state potential energy surface calculation for large molecules
Abstracts of Papers of the American Chemical Society, 255:356-PHYS, 2018.
255th National Spring Meeting of the American-Chemical-Society (ACS),
MAR 18-22, 2018, New Orleans, LA

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131

M. Filatov, T. J. Martínez, K. S. Kim.
Description of ground and excited electronic states by ensemble density functional method with extended active space
Journal of Chemical Physics, 147:064104, 2017

130

Y. Ping, T. Xu, R. Momen, A. Azizi, S. R. Kirk, M. Filatov, S. Jenkins.
Isomerization of the RPSB chromophore in the gas phase along the torsional pathways using QTAIM
Chemical Physics Letters, 684:222-228, 2017

129

M. Filatov, F. Liu, T. J. Martínez.
Analytical derivatives of the individual state energies in ensemble density functional theory method. I. General formalism
Journal of Chemical Physics, 147:034113, 2017

128

M. Ha, D. Kim, N. Li, J. M. L. Madridejos, I. Park, I.-S. Youn, J. Lee, C. Baig, M. Filatov, S. K. Min, G. Lee, K. S. Kim.
Adsorption of Carbon Tetrahalides on Coronene and Graphene
Journal of Physical Chemistry C, 121:14968-14974, 2017

127

L. Wang, G. Huan, R. Momen, A. Azizi, T. Xu, S. R. Kirk, M. Filatov, S. Jenkins.
QTAIM and Stress Tensor Characterization of Intramolecular Interactions Along Dynamics Trajectories of a Light-Driven Rotary Molecular Motor
Journal of Physical Chemistry A, 121:4778-4792, 2017

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126

M. Filatov, F. Liu, K. S. Kim, T. J. Martínez.
Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs
Journal of Chemical Physics, 145:244104, 2016

125

I. S. Youn, D. Y. Kim, W. J. Cho, J. M. L. Madridejos, H. M. Lee, M. Kołaski, J. Lee, Ch. Baig, S. K. Shin, M. Filatov, K. S. Kim.
Halogen-π Interactions between Benzene and X₂/CX₄ (X = Cl, Br): Assessment of Various Density Functionals with Respect to CCSD(T)
Journal of Physical Chemistry A, 120:9305-9314, 2016

124

M. X. Hu, T. Xu, R. Momen, G. Huan, S. R. Kirk, S. Jenkins, M. Filatov.
A QTAIM and Stress Tensor Investigation of the Torsion Path of a Light-Driven Fluorene Molecular Rotary Motor
Journal of Computational Chemistry, 37:2588-2596, 2016

123

M. Paolino, M. Gueye, E. Pieri, M. Manathunga, S. Fusi, A. Cappelli, L. Latterini, D. Pannacci, M. Filatov, J. Léonard, M. Olivucci.
Design, Synthesis, and Dynamics of a Green Fluorescent Protein Fluorophore Mimic with an Ultrafast Switching Function
Journal of the American Chemical Society, 138:9807-9825, 2016

122

M. Filatov, T. J. Martínez, K. S. Kim.
Using the GVB Ansatz to develop ensemble DFT method for describing multiple strongly correlated electron pairs
Physical Chemistry Chemical Physics, 18:21040-21050, 2016

121

A. Nikiforov, J. A. Gamez, W. Thiel, M. Huix-Rotllant, and M. Filatov.
Erratum: “Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules” [J. Chem. Phys. 141, 124122 (2014)]
Journal of Chemical Physics, 145:049903, 2016

120

M. Huix-Rotllant, A. Nikiforov, W. Thiel, and M. Filatov.
Description of Conical Intersections with Density Functional Methods
Topics in Current Chemistry: Density-functional methods for excited states (ed. N. Ferré, M. Filatov, M. Huix-Rotllant), 368:445-476, 2016

119

M. Filatov.
Ensemble DFT Approach to Excited States of Strongly Correlated Molecular Systems
Topics in Current Chemistry: Density-functional methods for excited states (ed. N. Ferré, M. Filatov, M. Huix-Rotllant), 368:97-124, 2016

118

A. Nikiforov, J. A. Gamez, W. Thiel, and M. Filatov.
Computational Design of a Family of Light Driven Rotary Molecular Motors with Improved Quantum Efficiency
Journal of Physical Chemistry Letters, 7:105-110, 2016

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117

W. Zou, M. Filatov, and D. Cremer
Analytical energy gradient for the two-component normalized elimination of the small component method
Journal of Chemical Physics, 142:214106, 2015

116

M. Filatov, M. Huix-Rotllant, and I. Burghardt
Ensemble density functional theory method correctly describes bond dissociation, excited state electron transfer, and double excitations
Journal of Chemical Physics, 142:184104, 2015

115

M. Filatov.
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, 2015

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114

M. Filatov.
Description of electron transfer in the ground and excited states of organic donor-acceptor systems by single-reference and multi-reference density functional methods
Journal of Chemical Physics, 141:124123, 2014

113

A. Nikiforov, J. A. Gamez, W. Thiel, M. Huix-Rotllant, and M. Filatov.
Assessment of approximate computational methods for conical intersections and branching plane vectors in organic molecules
Journal of Chemical Physics, 141:124122, 2014

112

M. Filatov and M. Huix-Rotllant.
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, 141:024112, 2014

111

S. Gozem, F. Melaccio, A. Valentini, M. Filatov, M. Huix-Rotllant, N. Ferré, L. M. Frutos, C. Angeli, A. I. Krylov, A. A. Granovsky, R. Lindh, and M. Olivucci.
On the Shape of Multireference, EOM-CC, and DFT Potential Energy Surfaces at a Conical Intersection
Journal of Chemical Theory and Computation, 10:3074-3084, 2014.

110

N. Ferré, M. Huix-Rotllant, M. Filatov, S. Gozem, I. Schapiro, M. Olivucci, S. Chen, I. Navizet, R. Lindh, and Y. Liu.
Approximate Density Functional Theory for Complex Photoreactions in Biological Systems
Abstracts of Papers of the American Chemical Society, 247:475-PHYS, 2014.
247th National Spring Meeting of the American-Chemical-Society (ACS),
MAR 16-20, 2014, Dallas, TX

109

M. Filatov and M. Olivucci.
Designing conical intersections for light-driven single molecule rotary motors: From precessional to axial motion
Journal of Organic Chemistry, 79:3587-3600, 2014.

108

D. Cremer, W. Zou, and M. Filatov.
Dirac-exact relativistic methods: the normalized elimination of the small component method
Wiley Interdisciplinary Reviews. Computational Molecular Science, 4:436-467, 2014.

107

M. Filatov, W. Zou, and D. Cremer.
Calculation of Response Properties with the Normalized Elimination of the Small Component Method
International Journal of Quantum Chemistry, 114:993-1005, 2014.

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106

M. Filatov.
Editorial (Thematic Issue: New Frontiers in Computational Inorganic Chemistry)
Current Inorganic Chemistry, 3:195, 2013.

105

W. Zou, M. Filatov, and D. Cremer.
Exploring Bonding in Heavy Atom Chemistry with Dirac-Exact Methods
Current Inorganic Chemistry, 3:220-234, 2013.

104

M. Filatov, W. Zou, and D. Cremer.
Relativistic Calculation of Hyperfine Parameters of Mercury Compounds
Current Inorganic Chemistry, 3:284-290, 2013.

103

M. Filatov.
Assessment of density functional methods for obtaining geometries at conical intersections in organic molecules
Journal of Chemical Theory and Computation, 9:4526-4541, 2013.

102

M.  Huix-Rotllant, M. Filatov, S. Gozem, I. Schapiro, M. Olivucci, and N. Ferré.
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, 9:3917-3932, 2013.

101

M. Filatov, W. Zou, and D. Cremer.
Spin-orbit coupling calculations with the two-component normalized elimination of the small component method
Journal of Chemical Physics, 139:014106, 2013.

100

W. Zou, M. Filatov, D. Atwood, and D. Cremer.
Removal of Mercury from the Environment: A Quantum-Chemical Study with the Normalized Elimination of the Small Component Method
Inorganic Chemistry, 52:2497-2504, 2013.

99

M. Filatov.
Understanding the dynamics behind photo-isomerization of light-driven molecular rotary motors
Wiley Interdisciplinary Reviews. Computational Molecular Science, 3:427-437, 2013.

98

A. W. Hauser, T. Gruber, M. Filatov and W. E. Ernst.
Shifts in the ESR Spectra of Alkali-Metal Atoms (Li, Na, K, Rb) on Helium Nanodroplets
ChemPhysChem, 14:716-722, 2013.

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97

M. Filatov.
Theoretical prediction of Mössbauer spectroscopy parameters using ab initio calculations
Mössbauer Effect Reference and Data Journal, 35:201-215, 2012.

96

M. Filatov, W. Zou, and D. Cremer.
On the isotope anomaly of nuclear quadrupole coupling in molecules
Journal of Chemical Physics, 137:131102, 2012.

95

W. Zou, M. Filatov, and D. Cremer.
Analytic calculation of second-order electric response properties with the Normalized Elimination of the Small Component (NESC) method
Journal of Chemical Physics, 137:084108, 2012.

94

M. Filatov, W. Zou, and D. Cremer.
Relativistically corrected Electric Field Gradients calculated with the Normalized Elimination of the Small Component Formalism
Journal of Chemical Physics, 137:054113, 2012.

93

W. Zou, M. Filatov, and D. Cremer.
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, 8:2617-2629, 2012.

92

W. Zou, M. Filatov, and D. Cremer.
Bondpseudorotation, Jahn-Teller, and Pseudo-Jahn-Teller Effects in the Cyclopentadienyl Cation and its Pentahalogeno Derivatives
International Journal of Quantum Chemistry, 112:3277-3288, 2012.

91

M. Filatov, W. Zou, and D. Cremer.
Analytic Calculation of Isotropic Hyperfine Structure Constants Using the Normalized Elimination of the Small Component Formalism
Journal of Physical Chemistry A, 116:3481-3486, 2012.

90

M. Filatov, W. Zou, and D. Cremer.
Analytic calculation of contact densities and Mössbauer isomer shifts using the normalized elimination of the small component formalism
Journal of Chemical Theory and Computation, 8:875-882, 2012.

89

J. J. Fernández, J. E. Alvarellos, P. García-Gonzáles, and M. Filatov.
Exchange-only optimized-effective-potential calculations using Slater-type basis functions: Atoms and diatomic molecules
Physical Review A, 85:012512, 2012.

88

R. Klooster, R. Broer, M. Filatov.
Calculation of X-ray photoelectron spectra with the use of the normalized elimination of the small component method
Chemical Physics, 395:122-127, 2012.

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87

W. Zou, M. Filatov, and D. Cremer.
An improved algorithm for the normalized elimination of the small-component method
Theoretical Chemistry Accounts, 130:633-644, 2011.

86

M. Filatov.
Theoretical Study of the Photochemistry of a Reversible Three-State Bis-Thiaxanthylidene Molecular Switch
ChemPhysChem, 12:3348-3353, 2011.

85

W. Zou, M. Filatov, and D. Cremer.
Development and Application of the Analytical Energy Gradient for the Normalized Elimination of the Small Component Method
Journal of Chemical Physics, 134:244117, 2011.

84

A. Kazaryan, Zh. Lan, L. V. Schäfer, W. Thiel, and M. Filatov.
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, 2011.

83

M. Filatov.
Antiferromagnetic interactions in the quarter-filled organic conductor (EDO-TTF)₂PF₆
Physical Chemistry Chemical Physics, 13:12328-12334, 2011.

82

M. Filatov.
On multiferroicity of TTF-CA molecular crystal
Physical Chemistry Chemical Physics, 13:144-148, 2011.

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81

J. J. Fernandez, C. Kollmar, and M. Filatov.
Obtaining stable solutions of the optimized-effective-potential method in the basis set representation
Physical Review A, 82:022508, 2010.

80

D. Setiawan, A. Kazaryan, M. A. Martoprawiro, and M. Filatov.
First principles study of fluorescence quenching in rhodamine B dimers: How can quenching occur in dimeric species?
Physical Chemistry Chemical Physics, 12:11238-11244, 2010.

79

A. Kazaryan, J. C. M. Kistemaker, L. V. Schäfer, W. R. Browne, B. L. Feringa, and M. Filatov.
Understanding the Dynamics Behind the Photoisomerization of a Light-Driven Fluorene Molecular Rotary Motor
Journal of Physical Chemistry A, 114:5058-5067, 2010.

78

R. Kurian and M. Filatov.
Theoretical investigation on the presence of different iron sites in RbMn[Fe(CN)₆]H₂O
Journal of Physics: Conference Series, 217:012012, 2010.

77

R. Kurian and M. Filatov.
Calibration of ⁵⁷Fe isomer shift from ab initio calculations: can theory and experiment reach an agreement?
Physical Chemistry Chemical Physics, 12:2758-2762, 2010.

76

F. A. A. Mulder and M. Filatov.
NMR chemical shift data and ab initio shielding calculations: Emerging tools for protein structure determination
Chemical Society Reviews, 39:578-590, 2010.

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75

E. Kraka, M. Filatov, and D. Cremer.
Comparison of Gold Bonding with Mercury Bonding
Croatica Chemica Acta, 82:233-243, 2009.

74

A. Kazaryan and M. Filatov.
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
Journal of Physical Chemistry A, 113:11630-11634, 2009.

73

R. Kurian and M. Filatov.
Calibration of ¹¹⁹Sn isomer shift using ab initio wave function methods.
Journal of Chemical Physics, 130:124121, 2009.

72

M. Filatov.
First principles calculation of Mössbauer isomer shift.
Coordination Chemistry Reviews, 253:594-605, 2009.

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71

R. Kurian and M. Filatov.
DFT approach to the calculation of Mössbauer isomer shifts.
Journal of Chemical Theory and Computation, 4(2):278-285, 2008.

70

C. Kollmar and M. Filatov.
The role of orbital products in the optimized effective potential method.
Journal of Chemical Physics, 128(6):064101, 2008.

69

A. Kazaryan, J. Heuver, and M. Filatov.
Excitation energies from spin-restricted ensemble-referenced Kohn-Sham method: A state-average approach.
Journal of Physical Chemistry A, 112(50):12980-12988, 2008.

68

D. Danovich and M. Filatov.
No-pair bonding in coinage metal dimers.
Journal of Physical Chemistry A, 112(50):12995-13001, 2008.

67

D. Cremer, E. Kraka, and M. Filatov.
Bonding in mercury molecules described by the normalized elimination of the small component and coupled cluster theory.
ChemPhysChem, 9(17):2510-2521, 2008.

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66

I. de P. R. Moreira, R. Costa, M. Filatov, and F. Illas.
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(3):764-774, 2007.

65

C. Kollmar and M. Filatov.
Optimized effective potential method: Is it possible to obtain an accurate representation of the response function for finite orbital basis sets?
Journal of Chemical Physics, 127(8):114104, 2007.

64

M. Filatov.
On the calculation of Mössbauer isomer shift.
Journal of Chemical Physics, 127(8):084101, 2007.

63

M. Filatov and K. G. Dyall.
On convergence of the normalized elimination of the small component (NESC) method.
Theoretical Chemistry Accounts, 117(3):333-338, 2007.

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62

F. Illas, I. de P. R. Moreira, J. M. Bofill, and M. Filatov.
Spin symmetry requirements in density functional theory: The proper way to predict magnetic coupling constants in molecules and solids.
Theoretical Chemistry Accounts, 116(4-5):587-597, 2006.

61

M. Filatov.
Comment on "Quasirelativistic theory equivalent to fully relativistic theory" [J. Chem. Phys. 123, 241102 (2005)].
Journal of Chemical Physics, 125(10):107101, 2006.

60

C. Adamo, V. Barone, A. Bencini, R. Broer, M. Filatov, N. M. Harrison, F. Illas, J. P. Malrieu, and I. de P. R. Moreira.
Comment on "About the calculation of exchange coupling constants using density-functional theory: The role of the self-interaction error" [J. Chem. Phys. 123, 164110, 2005].
Journal of Chemical Physics, 124(10):107101, 2006.

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59

M. Filatov and D. Cremer.
A gauge-independent zeroth-order regular approximation to the exact relativistic hamiltonian - formulation and applications.
Journal of Chemical Physics, 122(4):044104, 2005.

58

M. Filatov and D. Cremer.
Connection between the regular approximation and the normalized elimination of the small component in relativistic quantum theory.
Journal of Chemical Physics, 122(6):064104, 2005.

57

M. Filatov and D. Cremer.
Calculation of spin-densities within the context of density functional theory. The crucial role of the correlation functional.
Journal of Chemical Physics, 123(12):124101, 2005.

56

D. Cremer and M. Filatov.
Generally applicable relativistic methodology based on the regular approximation to the exact relativistic hamiltonian: Theory and applications utilizing both DFT, many body perturbation and coupled cluster theory.
Abstracts of Papers of the American Chemical Society, 229:271-COMP, 2005.
229th National Meeting of the American-Chemical-Society MAR 13-17, 2005 San Diego, CA.

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55

F. Illas, I. de P. R. Moreira, J. M. Bofill, and M. Filatov.
Extent and limitations of density-functional theory in describing magnetic systems.
Physical Review B, 70(13):132414, 2004.

54

M. Filatov and D. Cremer.
Revision of the dissociation energies of mercury chalcogendies - unusual types of mercury bonding.
ChemPhysChem, 5(10):1547-1557, 2004.

53

M. Filatov and D. Cremer.
Relativistically corrected hyperfine structure constants calculated with the regular approximation applied to correlation corrected ab initio theory.
Journal of Chemical Physics, 121(12):5618-5622, 2004.

52

M. Filatov and D. Cremer.
Calculation of indirect nuclear spin-spin coupling constants within the regular approximation for relativistic effects.
Journal of Chemical Physics, 120(24):11407-11422, 2004.

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51

M. Filatov and D. Cremer.
Representation of the exact relativistic electronic Hamiltonian within the regular approximation.
Journal of Chemical Physics, 119(22):11526-11540, 2003.

50

M. Filatov and D. Cremer.
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(2):701-712, 2003.

49

M. Filatov and D. Cremer.
Relativistically corrected geometries obtained with analytical gradients: normalized elimination of the small component using an effective potential.
Chemical Physics Letters, 370(5-6):647-653, 2003.

48

M. Filatov and D. Cremer.
On the physical meaning of the ZORA hamiltonian.
Molecular Physics, 101(14):2295-2302, 2003.

47

M. Filatov and D. Cremer.
Calculation of electric properties using regular approximations to relativistic effects: The polarizabilities of RuO₄, OsO₄, and HsO₄ (z=108).
Journal of Chemical Physics, 119(3):1412-1420, 2003.

46

M. Filatov and D. Cremer.
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(11):2320-2326, 2003.

45

M. Filatov and D. Cremer.
Bonding in radon hexafluoride: An unusual relativistic problem?
Physical Chemistry Chemical Physics, 5(6):1103-1105, 2003.

44

M. Filatov and D. Cremer.
Analytic energy derivatives for regular approximations of relativistic effects applicable to methods with and without correlation corrections.
Journal of Chemical Physics, 118(15):6741-6750, 2003.

43

M. Filatov.
On the binding of carbonyl to a single palladium atom.
Chemical Physics Letters, 373(1-2):131-135, 2003.

42

S. P. de Visser, M. Filatov, P. R. Schreiner, and S. Shaik.
A REKS assessment of the face-diagonal bond in 1,3-didehydrocubane and a comparison with benzyne biradicals.
European Journal of Organic Chemistry, (21):4199-4204, 2003.

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41

J. Gräfenstein, E. Kraka, M. Filatov, and D. Cremer.
Can unrestricted density-functional theory describe open shell singlet biradicals?
International Journal of Molecular Sciences, 3(4):360, 2002.

40

M. Filatov and D. Cremer.
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(3):168-178, 2002.

39

M. Filatov and D. Cremer.
A new quasi-relativistic approach for density functional theory based on the normalized elimination of the small component.
Chemical Physics Letters, 351(3-4):259-266, 2002.

38

M. Filatov.
On representation of the hamiltonian matrix elements in relativistic regular approximation.
Chemical Physics Letters, 365(3-4):222-231, 2002.

37

D. Cremer, M. Filatov, V. Polo, E. Kraka, and S. Shaik.
Implicit and explicit coverage of multi-reference effects by density functional theory.
International Journal of Molecular Sciences, 3(6):604, 2002.

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36

E. Kraka, J. Anglada, A. Hjerpe, M. Filatov, and D. Cremer.
m-Benzyne and bicyclo[3.1.0]hexatriene - which isomer is more stable? - A quantum chemical investigation.
Chemical Physics Letters, 348(1-2):115-125, 2001.

35

S. P. de Visser, M. Filatov, and S. Shaik.
Myers-Saito and Schmittel cyclization of hepta-1,2,4-triene-6-yne: A theoretical REKS study.
Physical Chemistry Chemical Physics, 3(7):1242-1245, 2001.

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34

M. Woeller, S. Grimme, S. D. Peyerimhoff, D. Danovich, M. Filatov, and S. Shaik.
A theoretical study of the radiationless decay mechanism of cyclic alkenes in the lowest triplet state.
Journal of Physical Chemistry A, 104(22):5366-5373, 2000.

33

F. Ogliaro, N. Harris, S. Cohen, M. Filatov, S. P. de Visser, and S. Shaik.
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(37):8977-8989, 2000.

32

F. Ogliaro, M. Filatov, and S. Shaik.
Alkane hydroxylation by cytochrome P450: Is kinetic isotope effect a reliable probe of transition state structure?
European Journal of Inorganic Chemistry, (12):2455-2458, 2000.

31

F. Ogliaro, S. Cohen, M. Filatov, N. Harris, and S. Shaik.
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 Edition, 39(21):3851, 2000.

30

N. Harris, S. Cohen, M. Filatov, F. Ogliaro, and S. Shaik.
Two-state reactivity in the rebound step of alkane hydroxylation by cytochrome P450: Origins of free radicals with finite lifetimes.
Angewandte Chemie-International Edition, 39(11):2003, 2000.

29

M. Filatov, S. Shaik, M. Woeller, S. Grimme, and S. D. Peyerimhoff.
Locked alkenes with a short triplet state lifetime.
Chemical Physics Letters, 316(1-2):135-140, 2000.

28

M. Filatov and S. Shaik.
Diradicaloids: Description by the spin-restricted, ensemble-referenced Kohn-Sham density functional method.
Journal of Physical Chemistry A, 104(28):6628-6636, 2000.

27

M. Filatov and S. Shaik.
Artificial symmetry breaking in radicals is avoided by the use of the ensemble-referenced Kohn-Sham (REKS) method.
Chemical Physics Letters, 332(3-4):409-419, 2000.

26

M. Filatov, W. Reckien, S. D. Peyerimhoff, and S. Shaik.
What are the reasons for the kinetic stability of a mixture of H₂ and O₂?
Journal of Physical Chemistry A, 104(51):12014-12020, 2000.

25

S. P. de Visser, M. Filatov, and S. Shaik.
REKS calculations on ortho-, meta- and para-benzyne.
Physical Chemistry Chemical Physics, 2(22):5046-5048, 2000.

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24

M. Filatov and S. Shaik.
Tetramethyleneethane (TME) diradical: Experiment and density functional theory reach an agreement.
Journal of Physical Chemistry A, 103(44):8885-8889, 1999.

23

M. Filatov and S. Shaik.
A spin-restricted ensemble-referenced Kohn-Sham method and its application to diradicaloid situations.
Chemical Physics Letters, 304(5-6):429-437, 1999.

22

M. Filatov and S. Shaik.
Application of spin-restricted open-shell Kohn-Sham method to atomic and molecular multiplet states.
Journal of Chemical Physics, 110(1):116-125, 1999.

21

M. Filatov, N. Harris, and S. Shaik.
A theoretical study of electronic factors affecting hydroxylation by model ferryl complexes of cytochrome P450 and horseradish peroxidase.
Journal of the Chemical Society-Perkin Transactions 2, (3):399-410, 1999.

20

M. Filatov, N. Harris, and S. Shaik.
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 Edition, 38(23):3510-3512, 1999.

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19

S. Shaik, M. Filatov, D. Schroder, and H. Schwarz.
Electronic structure makes a difference: Cytochrome P450 mediated hydroxylations of hydrocarbons as a two-state reactivity paradigm.
Chemistry-A European Journal, 4(2):193-199, 1998.

18

M. Filatov and W. Thiel.
Tests of a density functional with Laplacian terms: Activation barriers and bond-stretching energies.
Chemical Physics Letters, 295(5-6):467-474, 1998.

17

M. Filatov and W. Thiel.
Exchange-correlation density functional beyond the gradient approximation.
Physical Review A, 57(1):189-199, 1998.

16

M. Filatov and S. Shaik.
Theoretical investigation of two-state-reactivity pathways of H-H activation by FeO⁺: Addition-elimination, "rebound", and oxene-insertion mechanisms.
Journal of Physical Chemistry A, 102(21):3835-3846, 1998.

15

M. Filatov and S. Shaik.
Spin-restricted density functional approach to the open-shell problem.
Chemical Physics Letters, 288(5-6):689-697, 1998.

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14

M. Filatov and W. Thiel.
A nonlocal correlation energy density functional from a Coulomb hole model.
International Journal of Quantum Chemistry, 62(6):603-616, 1997.

13

M. Filatov and W. Thiel.
A new gradient-corrected exchange-correlation density functional.
Molecular Physics, 91(5):847-859, 1997.

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12

M. J. Filatov, K. V. Shalyaev, and E. P. Talsi.
Why do not 7-co-ordinated diperoxo molybdenum complexes oxidize alkenes - A theoretical analysis.
Journal of Molecular Catalysis, 87(1):L5-L9, 1994.

11

M. J. Filatov, G. L. Elizarova, O. V. Gerasimov, G. M. Zhidomirov, and V. N. Parmon.
Quantum-chemical study of the 4-electron catalytic-oxidation of water to dioxygen in the presence of dinuclear and tetranuclear hydroxide complexes of cobalt(iii) and iron(iii) - intermediates of the catalytic cycle and their relative energies.
Journal of Molecular Catalysis, 91(1):71-82, 1994.

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10

M. J. Filatov, A. G. Pelmenschikov, G. M. Zhidomirov, W. K. Hall, T. Inui, V. Kazansky, O. Novaro, and B. Wichterlova.
On the nature of superactive centers in H-FeZSM-5 zeolites - Quantum-chemical calculations.
New Frontiers in Catalysis, Pts a-C, 75:311-319, 1993.
Guczi, L Solymosi, F Tetenyi, P 10TH INTERNATIONAL CONGRESS ON CATALYSIS JUL 19-24, 1992 BUDAPEST, HUNGARY.

9

M. J. Filatov, A. G. Pelmenschikov, and G. M. Zhidomirov.
On the nature of superactive centers in H-ZSM-5 zeolites - Quantum-chemical calculations (vol 80, pg 243, 1993).
Journal of Molecular Catalysis, 81(2):311-311, 1993.

8

M. J. Filatov, A. G. Pelmenschikov, and G. M. Zhidomirov.
On the nature of superactive centers in H-ZSM-5 zeolites - Quantum chemical calculations.
Journal of Molecular Catalysis, 80(2):243-251, 1993.

7

I. L. Zilberberg, M. J. Filatov, and G. M. Zhidomirov.
The evaluation of the hybrid one-center integrals used in the semiempirical NDDO-type methods for d-elements from spectra.
International Journal of Quantum Chemistry, 42(3):439-444, 1992.

6

M. J. Filatov, I. L. Zilberberg, and G. M. Zhidomirov.
Comparison of theoretical integrals with those evaluated from spectroscopic data.
Computer Physics Communications, 73(1-3):205-208, 1992.
9TH EUROPEAN SUMMER SCHOOL ON COMPUTING TECHNIQUES IN PHYSICS : NUMERICAL TECHNIQUES AND PARALLELISM IN PHYSICS SEP 10-20, 1991 SKALSKY DVUR, CZECHOSLOVAKIA.

5

M. J. Filatov, I. L. Zilberberg, and G. M. Zhidomirov.
On the use of a model function of Coulomb hole approximation for evaluation of the Coulomb integrals in semiempirical SCF-MO methods.
Computer Physics Communications, 73(1-3):192-196, 1992.
9TH EUROPEAN SUMMER SCHOOL ON COMPUTING TECHNIQUES IN PHYSICS : NUMERICAL TECHNIQUES AND PARALLELISM IN PHYSICS SEP 10-20, 1991 SKALSKY DVUR, CZECHOSLOVAKIA.

4

M. J. Filatov, I. L. Zilberberg, and G. M. Zhidomirov.
NDDO/MC - A new semiempirical SCF-MO method for transition-metal complexes.
International Journal of Quantum Chemistry, 44(4):565-585, 1992.

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3

M. J. Filatov, E. P. Talsi, O. V. Gritsenko, G. M. Zhidomirov, and K. I. Zamaraev.
Palladium superoxido complexes - In what way (σ or π) is O₂^- coordinated - A quantum chemical approach.
Journal of the Chemical Society-Dalton Transactions, (11):3265-3269, 1990.

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2

M. J. Filatov, O. V. Gritsenko, and G. M. Zhidomirov.
CNDO-S² - A new semiempirical SCF-MO method for transition-metal organometallics.
Journal of Molecular Catalysis, 54(3):462-477, 1989.

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1

M. J. Filatov, O. V. Gritsenko, and G. M. Zhidomirov.
CNDO-S² - A semiempirical SCF-MO method for transition-metal organometallics.
Theoretica Chimica Acta, 72(3):211-222, 1987.