| P50 | author | Donald Truhlar | Q5295227 |
| | Christopher Cramer | Q42600254 |
| | Zoltán Varga | Q51622668 |
| P2093 | author name string | Lawrence Que | |
| | Pragya Verma | |
| | Johannes E M N Klein | |
| P2860 | cites work | Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density | Q21708802 |
| | Density-functional exchange-energy approximation with correct asymptotic behavior | Q21709057 |
| | Density-functional thermochemistry. III. The role of exact exchange | Q25938987 |
| | Generalized Gradient Approximation Made Simple | Q25938998 |
| | An Unlockable-Relockable Iron Cage by Subcomponent Self-Assembly | Q57950843 |
| | Prediction of molecular properties and molecular spectroscopy with density functional theory: From fundamental theory to exchange-coupling | Q58010007 |
| | Electronic structure and spectroscopy of “superoxidized” iron centers in model systems: theoretical and experimental trends | Q58010057 |
| | Comparison of density functionals for energy and structural differences between the high- [5T2g:(t2g)4(eg)2] and low- [1A1g:(t2g)6(eg)0] spin states of iron(II) coordination compounds. II. More functionals and the hexaminoferrous cation, [Fe(NH3)6]2+ | Q58010197 |
| | Comparison of density functionals for energy and structural differences between the high- [5T2g: (t2g)4(eg)2] and low- [1A1g: (t2g)6(eg)0] spin states of the hexaquoferrous cation [Fe(H2O)6]2+ | Q58010233 |
| | A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions | Q58201162 |
| | Spin-orbit matrix elements for internally contracted multireference configuration interaction wavefunctions | Q58228090 |
| | Assessment of Density Functionals for the High-Spin/Low-Spin Energy Difference in the Low-Spin Iron(II) Tris(2,2′-bipyridine) Complex | Q58830262 |
| | Self-Consistent Equations Including Exchange and Correlation Effects | Q25939002 |
| | Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis | Q26778386 |
| | Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen | Q26778446 |
| | Quantum Monte Carlo simulations of solids | Q27348821 |
| | Density-functional approximation for the correlation energy of the inhomogeneous electron gas | Q27440259 |
| | A new local density functional for main-group thermochemistry, transition metal bonding, thermochemical kinetics, and noncovalent interactions | Q28275776 |
| | The permanent electric dipole moments of iron monoxide, FeO. | Q33210084 |
| | Iron and activated oxygen species in biology: the basic chemistry | Q33784517 |
| | Oxygen activation at mononuclear nonheme iron centers: a superoxo perspective | Q33829881 |
| | Enabling the chemistry of life | Q34150441 |
| | An improved and broadly accurate local approximation to the exchange-correlation density functional: the MN12-L functional for electronic structure calculations in chemistry and physics | Q34295235 |
| | Semiempirical hybrid density functional with perturbative second-order correlation | Q34488458 |
| | Communication: A global hybrid generalized gradient approximation to the exchange-correlation functional that satisfies the second-order density-gradient constraint and has broad applicability in chemistry | Q35639966 |
| | Axial ligand tuning of a nonheme iron(IV)-oxo unit for hydrogen atom abstraction | Q36288485 |
| | Reactivity of high-valent iron-oxo species in enzymes and synthetic reagents: a tale of many states | Q36815037 |
| | Versatility of biological non-heme Fe(II) centers in oxygen activation reactions. | Q37085698 |
| | Proton- and reductant-assisted dioxygen activation by a nonheme iron(II) complex to form an oxoiron(IV) intermediate | Q37120630 |
| | An Amine-Functionalized Iron(III) Metal-Organic Framework as Efficient Visible-Light Photocatalyst for Cr(VI) Reduction | Q37422919 |
| | Density functional theory for transition metals and transition metal chemistry | Q37634975 |
| | An Ultra-Stable Oxoiron(IV) Complex and Its Blue Conjugate Base. | Q37641797 |
| | The biology and chemistry of high-valent iron-oxo and iron-nitrido complexes | Q37991179 |
| | Nonseparable exchange-correlation functional for molecules, including homogeneous catalysis involving transition metals | Q39017808 |
| | The active site of low-temperature methane hydroxylation in iron-containing zeolites | Q39479889 |
| | Theoretical Study of Spin Crossover in 30 Iron Complexes. | Q39970201 |
| | Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions | Q40260351 |
| | How Evenly Can Approximate Density Functionals Treat the Different Multiplicities and Ionization States of 4d Transition Metal Atoms? | Q40277009 |
| | Selective binding of O2 over N2 in a redox-active metal-organic framework with open iron(II) coordination sites | Q42612518 |
| | A change in the oxidation state of iron: scandium is not innocent | Q43416231 |
| | Iron(III)-based metal-organic frameworks as visible light photocatalysts | Q44785479 |
| | Assessment of density functional theory for iron(II) molecules across the spin-crossover transition. | Q44815487 |
| | Low-spin versus high-spin ground state in pseudo-octahedral iron complexes | Q44864497 |
| | Spin-state-corrected Gaussian-type orbital basis sets | Q45195095 |
| | Oxidation of ethane to ethanol by N2O in a metal-organic framework with coordinatively unsaturated iron(II) sites | Q46159368 |
| | Bioinspired Nonheme Iron Catalysts for C-H and C═C Bond Oxidation: Insights into the Nature of the Metal-Based Oxidants | Q46683510 |
| | Synthetic mononuclear nonheme iron-oxygen intermediates | Q46696241 |
| | Two states and two more in the mechanisms of hydroxylation and epoxidation by cytochrome P450. | Q46700552 |
| | Mechanism of Oxidation of Ethane to Ethanol at Iron(IV)-Oxo Sites in Magnesium-Diluted Fe2(dobdc). | Q46742315 |
| | Relative energy of the high-(5T2g) and low-(1A1g) spin states of the ferrous complexes [Fe(L)(NHS4)]: CASPT2 versus density functional theory | Q46800896 |
| | A two-state reactivity rationale for counterintuitive axial ligand effects on the C-H activation reactivity of nonheme FeIV=O oxidants | Q46815039 |
| | Predicting paramagnetic 1H NMR chemical shifts and state-energy separations in spin-crossover host-guest systems | Q46903104 |
| | DFT calculations on the spin-crossover complex Fe(salen)(NO): a quest for the best functional | Q46952071 |
| | Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals | Q47164102 |
| | Spinning around in Transition-Metal Chemistry | Q48051538 |
| | Predicting Bond Dissociation Energies of Transition-Metal Compounds by Multiconfiguration Pair-Density Functional Theory and Second-Order Perturbation Theory Based on Correlated Participating Orbitals and Separated Pairs. | Q48129165 |
| | Multiconfiguration Pair-Density Functional Theory Predicts Spin-State Ordering in Iron Complexes with the Same Accuracy as Complete Active Space Second-Order Perturbation Theory at a Significantly Reduced Computational Cost | Q48240571 |
| | What factors influence the reactivity of C-H hydroxylation and C=C epoxidation by [Fe(IV)(L(ax))(1,4,8,11-tetramethyl-1,4,8,11-tetraazacyclotetradecane)(O)](n+). | Q48740818 |
| | MN15-L: A New Local Exchange-Correlation Functional for Kohn-Sham Density Functional Theory with Broad Accuracy for Atoms, Molecules, and Solids. | Q50744899 |
| | What factors influence the ratio of C-H hydroxylation versus C=C epoxidation by a nonheme cytochrome P450 biomimetic? | Q51097774 |
| | Spin-adapted density matrix renormalization group algorithms for quantum chemistry. | Q51392032 |
| | Towards quantifying the role of exact exchange in predictions of transition metal complex properties. | Q51837456 |
| | Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy. | Q51961792 |
| | A quadratically convergent MCSCF method for the simultaneous optimization of several states | Q56386583 |
| | A second order multiconfiguration SCF procedure with optimum convergence | Q56386586 |
| | An efficient second-order MC SCF method for long configuration expansions | Q56386587 |
| | Crystallographic and Spectroscopic Characterization of a Nonheme Fe(IV)&cjs0811;O Complex | Q56863614 |
| | Spin States in Biochemistry and Inorganic Chemistry | Q56880567 |
| | Spin states of (bio)inorganic systems: Successes and pitfalls | Q56880596 |
| | Accurate Spin-State Energies for Iron Complexes | Q56880689 |
| | Importance of the Basis Set for the Spin-State Energetics of Iron Complexes | Q56880690 |
| | Validation of Exchange−Correlation Functionals for Spin States of Iron Complexes | Q56880724 |
| | Pyrene-Edged FeII4L6 Cages Adaptively Reconfigure During Guest Binding | Q57250401 |
| | Observation of Fe(V)=O using variable-temperature mass spectrometry and its enzyme-like C–H and C=C oxidation reactions | Q57383213 |
| | MN15: A Kohn-Sham global-hybrid exchange-correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions | Q57401899 |
| | Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations | Q57401951 |
| | Exchange–Correlation Functional with Good Accuracy for Both Structural and Energetic Properties while Depending Only on the Density and Its Gradient | Q57401988 |
| | M11-L: A Local Density Functional That Provides Improved Accuracy for Electronic Structure Calculations in Chemistry and Physics | Q57402001 |
| | Density functional study of multiplicity-changing valence and Rydberg excitations of p-block elements: Delta self-consistent field, collinear spin-flip time-dependent density functional theory (DFT), and conventional time-dependent DFT | Q57402028 |
| | Minimally augmented Karlsruhe basis sets | Q57402044 |
| | The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other fun | Q57402104 |
| | Performance of the M06 family of exchange-correlation functionals for predicting magnetic coupling in organic and inorganic molecules | Q57402107 |
| | Density Functionals for Inorganometallic and Organometallic Chemistry | Q57402180 |
| | Design of Density Functionals That Are Broadly Accurate for Thermochemistry, Thermochemical Kinetics, and Nonbonded Interactions | Q57402194 |
| | Hybrid Meta Density Functional Theory Methods for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions: The MPW1B95 and MPWB1K Models and Comparative Assessments for Hydrogen Bonding and van der Waals Interactions | Q57402206 |
| | Low-lying states of FeO and FeO−by slow photoelectron spectroscopy | Q57535841 |
| | Redox potentials of bis(1,4,7-triazacyclononane complexes of some first transition series metals(II,III). Preparation of bis(1,4,7-triazacyclononane)nickel(III) perchlorate | Q57900831 |
| | On the definition of local spin in relativistic and nonrelativistic quantum chemistry | Q57905452 |
| | Comparison of density functionals for differences between the high- (T2g5) and low- (A1g1) spin states of iron(II) compounds. IV. Results for the ferrous complexes [Fe(L)(‘NHS4’)] | Q57905474 |
| | A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site | Q57905489 |
| | Assertion and validation of the performance of the B3LYP⋆ functional for the first transition metal row and the G2 test set | Q57905530 |
| | Reparameterization of hybrid functionals based on energy differences of states of different multiplicity | Q57905544 |
| | Controlling the Transmission of Stereochemical Information through Space in Terphenyl-Edged Fe4L6Cages | Q57950819 |
| P433 | issue | 20 | |
| P407 | language of work or name | English | Q1860 |
| P1104 | number of pages | 21 | |
| P304 | page(s) | 13049-13069 | |
| P577 | publication date | 2017-05-01 | |
| P1433 | published in | Physical Chemistry Chemical Physics | Q3018671 |
| P1476 | title | Assessment of electronic structure methods for the determination of the ground spin states of Fe(ii), Fe(iii) and Fe(iv) complexes | |
| P478 | volume | 19 | |