Benchmarks for transition metal spin-state energetics: why and how to employ experimental reference data?

Article Chemistry, Physical

Spin-state gaps and self-interaction-corrected density functional approximations: Octahedral Fe(II) complexes as case study

Selim Romero et al.

Summary: Investigated the effect of a new self-interaction correction method on spin-state gaps of Fe(II) complexes, showing improved accuracy compared to previous methods and comparable to reference results.

JOURNAL OF CHEMICAL PHYSICS (2023)

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Article Chemistry, Physical

Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Toward a Reliable Theory Benchmark

Marc Reimann et al.

Summary: A new composite method based on multireference methods is introduced for calculating spin-crossover energies in 3d transition-metal complexes. This method shows high accuracy in reproducing MRCISD+Q/CBS results for atomic ions and provides unprecedented agreement with experiment for molecular complexes in aqueous solution. It is also discovered that the lowest-energy excitation frequently used for evaluating quantum-chemical methods in the Fe3+ system does not originate from the iron(III) hexaqua complex in solution.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2023)

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Article Chemistry, Multidisciplinary

FCclasses3: Vibrationally-resolved spectra simulated at the edge of the harmonic approximation

Javier Cerezo et al.

Summary: We introduce FCclasses3, a code for vibronic simulations of electronic spectra and nonradiative rates. The code includes several new features such as the implementation of vertical and adiabatic harmonic models, vibrational analysis in curvilinear coordinates, extension to various electronic spectroscopies, and time-dependent approaches.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2023)

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Article Chemistry, Physical

Assessment of DFT functionals for a minimal nitrogenase [Fe(SH)(4)H](-) model employing state-of-the-art ab initio methods

Victor P. Vysotskiy et al.

Summary: We designed a [Fe(SH)(4)H](-) model with the fifth proton binding to either Fe or S. The energy difference between these two isomers (?E) is difficult to estimate using quantum-mechanical methods. Different density functional theory methods give varying estimates for Delta E, ranging from 0%-54% of exact Hartree-Fock inclusion and differing by almost 140 kJ/mol. Using high-level quantum-mechanical methods, we obtained converged results for Delta E, with the best result being 101 kJ/mol. Among 35 tested DFT methods, M06 and B3LYP-D3 performed the best for this system.

JOURNAL OF CHEMICAL PHYSICS (2023)

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Article Chemistry, Physical

Assessing the performance of approximate density functional theory on 95 experimentally characterized Fe(II) spin crossover complexes

Vyshnavi Vennelakanti et al.

Summary: In this study, the electronic and Gibbs free energies associated with spin crossover in 95 Fe(II) SCO complexes were investigated using density functional theory (DFT) with 30 different functionals. It was found that a modified version of B3LYP, M06-L, and TPSSh functionals accurately predict the spin crossover behavior of most complexes, while the MN15-L functional fails to predict any spin crossover behavior.

JOURNAL OF CHEMICAL PHYSICS (2023)

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Article Chemistry, Physical

Ionization Energies and Redox Potentials of Hydrated Transition Metal Ions: Evaluation of Domain-Based Local Pair Natural Orbital Coupled Cluster Approaches

Sinjini Bhattacharjee et al.

Summary: This study investigates the applicability of the domain-based pair natural orbital implementation of coupled cluster (DLPNO-CC) theory to calculate ionization energies and redox potentials for hydrated transition metal ions. The research finds that explicit consideration of the second solvation layer is necessary for achieving higher accuracy. In addition, multilayer approaches can improve computational efficiency.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

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Review Chemistry, Inorganic & Nuclear

Ab Initio Methods in First-Row Transition Metal Chemistry

Milica Feldt et al.

Summary: This mini-review focuses on the recent advancements of ab initio techniques in calculating the spin state energetics of first-row TM complexes. Density functional theory, although not highly reliable, remains the most commonly used method to study the reactivity of these complexes. In recent years, local coupled cluster and low-scaling multireference methods have made significant progress, enhancing the applicability of ab initio wavefunction theory in this field.

EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2022)

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Article Chemistry, Physical

Reconciling Local Coupled Cluster with Multireference Approaches for Transition Metal Spin-State Energetics

Maria Drosou et al.

Summary: This study reevaluates the applicability of the DLPNO approach in spin-state energetics and proposes a method that accurately reproduces reference-quality results by following two principles.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

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Article Chemistry, Physical

Calculation of Metallocene Ionization Potentials via Auxiliary FieldQuantum Monte Carlo: Toward Benchmark Quantum Chemistry forTransition Metals

Benjamin Rudshteyn et al.

Summary: This study compared different computational methods for predicting ionization energies of metallocene complexes and showed that the all-electron phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) method achieved higher accuracy in calculating ionization energies. This finding is important for research on transition metal complexes.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

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Article Chemistry, Physical

FCIQMC-Tailored Distinguishable Cluster Approach: Open-Shell Systems

Eugenio Vitale et al.

Summary: A tailored approach based on the distinguishable E cluster method and the stochastic FCIQMC solver has been extended to open-shell molecular systems. The method was used to calculate spin gaps of Fe(II) complexes, showing that the tailored distinguishable cluster with singles and doubles gives more accurate results compared to the tailored coupled cluster with singles and doubles.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

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Article Chemistry, Physical

Reaction Entropies in Solution from Analytical Three-Dimensional Reference Interaction Site Model Derivatives with Application to Redox and Spin-Crossover Processes

Marc Reimann et al.

Summary: This article presents an analytical approach to compute the excess entropy of solvation at constant pressure in 3D-RISM calculations. The approach considers changes in the macroscopic dielectric constant of the solvent with temperature and density variations. It gives reasonable results for self-consistently determined electrostatics, particularly for entropy differences, and shows promise in obtaining (semi)quantitative agreement with experimental reaction entropies.

JOURNAL OF PHYSICAL CHEMISTRY A (2022)

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Article Chemistry, Physical

Critical Roles of Exchange and Superexchange Interactions inDictating Electron Transfer and Reactivity in Metalloenzymes

Binju Wang et al.

Summary: This Perspective highlights the role of exchange and superexchange interactions in modulating electron transfer in metalloenzymes, and suggests their potential applicability in other important metalloenzymes.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2022)

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Article Chemistry, Physical

Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Benchmarking Approximate Methods for Adiabatic Spin-State Energy Differences in Fe(II) Complexes

Marc Reimann et al.

Summary: The CASPT2+delta MRCI composite approach is extended and used to calculate the adiabatic spin gaps of [FeIIL6]2+ complexes. The performance of various methods, including CCSD(T), DLPNO-CCSD(T), and several density functional approximations, is evaluated against high-quality reference data. Certain methods exhibit underestimation or overestimation for specific ligands.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2022)

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Article Chemistry, Multidisciplinary

Sensitivity of coupled cluster electronic properties on the reference determinant: Can Kohn-Sham orbitals be more beneficial than Hartree-Fock orbitals?

Zsolt Benedek et al.

Summary: In this study, the relation between HF-CC and KS-CC methods is examined by comparing truncated CC calculations to the full configuration interaction. The results show that changing from HF to a KS reference does not lead to systematic improvement in coupled cluster electronic energies, densities, and chemical reaction energies. However, fortuitous error cancellations might occasionally result in illusory improvement compared to HF-CC. Overall, the choice of reference has negligible influence on the results at sufficiently high CC levels, making KS-CC a useful alternative in cases of difficulties with HF or HF-CC convergence.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2022)

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Article Chemistry, Physical

Environmental Control of the Magnetic Behavior of Transition Metal Complexes: Density Functional Theory Study of Zeolite Y Embedded Complexes [M(bpy)3]2+@Y (M = Fe2+, Co2+)

Andrea Missana et al.

Summary: In this study, the supramolecular approach was used to investigate the influence of zeolite Y encapsulation on the structural and energetic properties of [Co(bpy)(3)](2+) and [Fe(bpy)(3)](2+). Density functional theory calculations were performed, and dispersion corrections were included. The results showed that zeolite Y encapsulation led to a conversion of [Fe(bpy)(3)](2+) from a high-spin state to a low-spin state, while the increase of the HS-LS energy difference was smaller for [Co(bpy)(3)](2+).

JOURNAL OF PHYSICAL CHEMISTRY A (2022)

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Article Mathematics, Interdisciplinary Applications

Should We Gain Confidence from the Similarity of Results between Methods?

Pascal Pernot et al.

Summary: This article discusses the validation of calculation results by using different methods. However, when the methods are affected by the same errors, this approach fails. By using statistical methods, measures for reliability and similarity are defined, and the impact of result similarity on validating data is explored.

COMPUTATION (2022)

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Article Chemistry, Physical

Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12

Qianli Ma et al.

Summary: The study introduces explicitly correlated open-shell pair natural orbital local coupled-cluster methods with additions of explicit correlation and perturbative triples corrections, demonstrating accuracy comparable to canonical calculations within small errors. The use of appropriate approximations can effectively reduce computational complexity while maintaining accuracy in challenging cases.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

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Article Chemistry, Physical

Elaborated thermochemical treatment of HF, CO, N2, and H2O: Insight into HEAT and its extensions

James H. Thorpe et al.

Summary: This study establishes empirical, highly accurate non-relativistic electronic total atomization energies and analyzes the performance of high-level ab initio quantum chemical calculations and the HEAT family of theoretical methods. The results show that the HEAT-345(Q) method benefits from fortuitous error cancellation and lays the foundation for extended HEAT variants with substantial improvements in accuracy.

JOURNAL OF CHEMICAL PHYSICS (2021)

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Article Chemistry, Inorganic & Nuclear

Spin-state energetics of manganese spin crossover complexes: Comparison of single-reference and multi-reference ab initio approaches star

Maria Drosou et al.

Summary: A detailed study of spin-state energetics for eight Mn(III) and Mn(II) SCO complexes was conducted using a coupled cluster theory approach, leading to the proposal of a robust and efficient computational protocol for studying spin crossover systems. The results highlighted the limitations of multireference wavefunction-based and DFT approaches in providing a balanced description of spin-state energetics for these complexes, underscoring the proposed DLPNO-CCSD(T) protocol as a generally applicable reference-quality quantum chemical method.

POLYHEDRON (2021)

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Article Chemistry, Physical

Improved Spin-State Energy Differences of Fe(II) Molecular and Crystalline Complexes via the Hubbard U-Corrected Density

Lorenzo A. Mariano et al.

Summary: The density-corrected DFT approach named PBE[U] shows excellent agreement in calculating the adiabatic energy differences of Fe(II) molecular complexes and molecular crystals. It outperforms other tested functionals, including the best performer TPSSh, in terms of mean absolute error (MAE). The computational efficiency and accuracy in comparison with experimentally extracted values make it a superior choice for such calculations.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

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Article Chemistry, Multidisciplinary

Redox Isomerism in the S3 State of the Oxygen-Evolving Complex Resolved by Coupled Cluster Theory

Maria Drosou et al.

Summary: The debate over the electronic and geometric structures of the water-oxidizing complex of photosystem II before dioxygen evolution is ongoing. Recent studies have presented contradictory redox formulations for the Mn4CaOx cofactor in the S-3 state, leading to uncertainty about the O-O bond formation in the catalytic cycle. By employing advanced theoretical calculations, researchers were able to evaluate different models for the S-3 state of the oxygen-evolving complex and assess the accuracy of lower-level theoretical approaches.

CHEMISTRY-A EUROPEAN JOURNAL (2021)

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Review Chemistry, Inorganic & Nuclear

Experimental and Computational Insight into the Mechanism of NO Binding to Ferric Microperoxidase. The Likely Role of Tautomerization to Account for the pH Dependence

Maria Oszajca et al.

Summary: In this study, the reactivity of metal-hydroxo bond and metal-aqua bond in ligand substitution were compared in the context of nitric oxide binding to a heme-protein model. The findings challenge the conventional paradigm and suggest that the different acid-base forms of the model play a key role in the reactivity towards NO. Quantum-chemical calculations support the proposed mechanism and demonstrate the feasibility of the tautomeric equilibrium in the system.

INORGANIC CHEMISTRY (2021)

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Article Chemistry, Physical

Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions

Leonard R. Maurer et al.

Summary: Density functional approximations perform well in main-group chemistry but lack benchmark data for transition metal chemistry. The ROST61 benchmark set provides accurate reference values for reactions of open-shell single-reference transition metal complexes, improving the understanding in this area and guiding the development of new DFAs and electronic structure methods.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2021)

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Article Chemistry, Physical

Spin-state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data?

Gabriela Drabik et al.

Summary: The study benchmarks the accuracy of quantum-chemical methods, with particular focus on coupled cluster theory and density functional theory, in reproducing the spin-state splittings of metallocenes. Results confirm high accuracy of the CCSD(T) method and highlight non-universality issues with density functional theory approximations.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2021)

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Article Chemistry, Physical

Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T0/T)]

Yang Guo et al.

JOURNAL OF CHEMICAL PHYSICS (2020)

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Article Chemistry, Physical

Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange

Samuel J. Stoneburner et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2020)

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Article Chemistry, Physical

The Quest for Highly Accurate Excitation Energies: A Computational Perspective

Pierre-Francois Loos et al.

JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)

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Article Chemistry, Physical

Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics

Benedikt M. Floeser et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

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Article Chemistry, Physical

Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD

Qianli Ma et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

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Article Biochemistry & Molecular Biology

On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption

Shuming Bai et al.

JOURNAL OF MOLECULAR MODELING (2020)

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Article Multidisciplinary Sciences

Quantum computation solves a half-century-old enigma: Elusive vibrational states of magnesium dimer found

Stephen H. Yuwono et al.

SCIENCE ADVANCES (2020)

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Article Chemistry, Physical

Spin Splitting Energy of Transition Metals: A New, More Affordable Wave Function Benchmark Method and Its Use to Test Density Functional Theory

Dayou Zhang et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

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Article Chemistry, Multidisciplinary

Heptacoordinated W(IV) Cyanido Supramolecular Complex Trapped by Photolysis of a [W(CN)6(bpy)]2-/Zn2+System

Maciej Hodorowicz et al.

CRYSTAL GROWTH & DESIGN (2020)

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Article Chemistry, Physical

Biased Spin-State Energetics of Fe(II) Molecular Complexes within Density-Functional Theory and the Linear-Response Hubbard U Correction

Lorenzo A. Mariano et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)

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Article Chemistry, Inorganic & Nuclear

Accurate computed spin-state energetics for Co(III) complexes: implications for modelling homogeneous catalysis

Samuel E. Neale et al.

DALTON TRANSACTIONS (2020)

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Article Chemistry, Physical

Thermal spin crossover in Fe(ii) and Fe(iii). Accurate spin state energetics at the solid state

Sergi Vela et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)

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Editorial Material Chemistry, Inorganic & Nuclear

Computational Modeling of Transition Temperatures in Spin-Crossover Systems

Jordi Cirera et al.

COMMENTS ON INORGANIC CHEMISTRY (2019)

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Article Chemistry, Physical

Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange-Correlation Functionals: The MOBH35 Benchmark Database

Mark A. Iron et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2019)

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Article Chemistry, Physical

Assessment of DFT Methods for Transition Metals with the TMC151 Compilation of Data Sets and Comparison with Accuracies for Main-Group Chemistry

Bun Chan et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

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Review Chemistry, Multidisciplinary

Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities

Konstantinos D. Vogiatzis et al.

CHEMICAL REVIEWS (2019)

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Article Chemistry, Physical

Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes

Milica Feldt et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2019)

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Article Multidisciplinary Sciences

Multireference Approaches to Spin-State Energetics of Transition Metal Complexes Utilizing the Density Matrix Renormalization Group

Michael Roemelt et al.

ADVANCED THEORY AND SIMULATIONS (2019)

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Article Chemistry, Inorganic & Nuclear

The Role of Vibrational Anharmonicity in the Computational Study of Thermal Spin Crossover

Jianfang Wu et al.

MAGNETOCHEMISTRY (2019)

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Article Chemistry, Physical

Extremely large differences in DFT energies for nitrogenase models

Lili Cao et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2019)

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Article Chemistry, Physical

Communication: Evaluating non-empirical double hybrid functionals for spin-state energetics in transition-metal complexes

Liam Wilbraham et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

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Article Chemistry, Physical

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

Yang Guo et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

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Article Chemistry, Physical

Chemical Bond Energies of 3d Transition Metals Studied by Density Functional Theory

Klaus A. Moltved et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

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Article Chemistry, Physical

Toward Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach

Quan Manh Phung et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

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Article Chemistry, Physical

Spin States and Other Ligand-Field States of Aqua Complexes Revisited with Multireference ab Initio Calculations Including Solvation Effects

Mariusz Radon et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

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Article Chemistry, Physical

Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes

Suhwan Song et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

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Article Chemistry, Physical

Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions

Sebastian Dohm et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)

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Article Chemistry, Physical

Iron(II) and Iron(III) Spin Crossover: Toward an Optimal Density Functional

Oliver S. Siig et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2018)

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Article Chemistry, Inorganic & Nuclear

Switching the Spin-Crossover Phenomenon by Ligand Design on Imidazole-Diazineiron(II) Complexes

Naheed Bibi et al.

INORGANIC CHEMISTRY (2018)

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Article Chemistry, Inorganic & Nuclear

Benchmarking Density Functional Methods for Calculation of State Energies of First Row Spin-Crossover Molecules

Jordi Cirera et al.

INORGANIC CHEMISTRY (2018)

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Article Chemistry, Physical

On the performance of DFT/MRCI Hamiltonians for electronic excitations in transition metal complexes: The role of the damping function

Adrian Heil et al.

JOURNAL OF CHEMICAL PHYSICS (2018)

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Article Chemistry, Multidisciplinary

Conceptual Insights into DFT Spin-State Energetics of Octahedral Transition-Metal Complexes through a Density Difference Analysis

Balazs Pinter et al.

CHEMISTRY-A EUROPEAN JOURNAL (2018)

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Article Chemistry, Multidisciplinary

Dinuclear Iron(II) Spin-Crossover Compounds: A Theoretical Study

Quan Manh Phung et al.

CHEMISTRY-A EUROPEAN JOURNAL (2018)

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Article Chemistry, Physical

Bond Dissociation Energies for Diatomic Molecules Containing 3d Transition Metals: Benchmark Scalar-Relativistic Coupled-Cluster Calculations for 20 Molecules

Lan Cheng et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

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Article Chemistry, Physical

How To Arrive at Accurate Benchmark Values for Transition Metal Compounds: Computation or Experiment?

Yuri A. Aoto et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

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Article Chemistry, Physical

Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals

Elvira R. Sayfutyarova et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

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Article Chemistry, Physical

Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory

Kristine Pierloot et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)

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Article Chemistry, Physical

Further development of SDSPT2 for strongly correlated electrons

Yibo Lei et al.

MOLECULAR PHYSICS (2017)

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Article Chemistry, Physical

Assessment of electronic structure methods for the determination of the ground spin states of Fe(II), Fe(III) and Fe(IV) complexes

Pragya Verma et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)

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Article Chemistry, Multidisciplinary

Benchmarking Quantum Chemical Methods: Are We Heading in the Right Direction?

Ricardo A. Mata et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)

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Article Chemistry, Multidisciplinary

Solvatomorphism and structural-spin crossover property relationship in bis[hydrotris(1,2,4-triazol-1-yl)borate]iron(II)

S. Rat et al.

CRYSTENGCOMM (2017)

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Review Chemistry, Multidisciplinary

Dispersion-Corrected Mean-Field Electronic Structure Methods

Stefan Grimme et al.

CHEMICAL REVIEWS (2016)

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Article Chemistry, Multidisciplinary

Electronic Structure Modulation in an Exceptionally Stable Non-Heme Nitrosyl Iron(II) Spin-Crossover Complex

Lucia Pineiro-Lopez et al.

CHEMISTRY-A EUROPEAN JOURNAL (2016)

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Article Chemistry, Multidisciplinary

Remarkable Anion-Dependent Spin-State Switching in Diiron(III) μ-Hydroxo Bisporphyrins: What Role Do Counterions Play?

Firoz Shah Tuglak Khan et al.

CHEMISTRY-A EUROPEAN JOURNAL (2016)

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Article Chemistry, Inorganic & Nuclear

Theoretical Study of Spin Crossover in 30 Iron Complexes

Kasper P. Kepp

INORGANIC CHEMISTRY (2016)

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Article Chemistry, Physical

Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules

Yi-Pei Li et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

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Article Chemistry, Physical

Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects

Mariusz Radon et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

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Article Chemistry, Physical

Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6]2+

Maria Fumanal et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

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Article Chemistry, Physical

The Delicate Balance of Static and Dynamic Electron Correlation

Christopher J. Stein et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)

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Article Chemistry, Multidisciplinary

Improved free energy profile for reduction of NO in cytochrome c dependent nitric oxide reductase (cNOR)

Margareta R. A. Blomberg et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)

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Article Chemistry, Physical

Ammonia-modified Co(II) sites in zeolites: spin and electron density redistribution through the CoII-NO bond

Adam Stepniewski et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

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Article Chemistry, Multidisciplinary

Hydrogen-Bonding Interactions Trigger a Spin-Flip in Iron(III) Porphyrin Complexes

Dipankar Sahoo et al.

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2015)

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Article Biochemistry & Molecular Biology

How cytochrome c oxidase can pump four protons per oxygen molecule at high electrochemical gradient

Margareta R. A. Blomberg et al.

BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS (2015)

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Article Chemistry, Inorganic & Nuclear

Role of Spin States in Nitric Oxide Binding to Cobalt(II) and Manganese(II) Porphyrins. Is Tighter Binding Always Stronger?

Mariusz Radon

INORGANIC CHEMISTRY (2015)

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Article Chemistry, Physical

Application of multireference equation of motion coupled-cluster theory to transition metal complexes and an orbital selection scheme for the efficient calculation of excitation energies

Lee M. J. Huntington et al.

JOURNAL OF CHEMICAL PHYSICS (2015)

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Article Chemistry, Physical

Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

Xuefei Xu et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2015)

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Article Chemistry, Physical

Improved Force-Field Parameters for QM/MM Simulations of the Energies of Adsorption for Molecules in Zeolites and a Free Rotor Correction to the Rigid Rotor Harmonic Oscillator Model for Adsorption Enthalpies

Yi-Pei Li et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2015)

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Article Chemistry, Multidisciplinary

Spin state relaxation of iron complexes: The case for OPBE and S12g

Maja Gruden et al.

JOURNAL OF THE SERBIAN CHEMICAL SOCIETY (2015)

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Article Chemistry, Physical

Towards an accurate and computationally-efficient modelling of Fe(II)-based spin crossover materials

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