标题
Ab Initio Methods in First‐Row Transition Metal Chemistry
作者
关键词
-
出版物
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY
Volume 2022, Issue 15, Pages -
出版商
Wiley
发表日期
2022-03-02
DOI
10.1002/ejic.202200014
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12
- (2021) Qianli Ma et al. Journal of Chemical Theory and Computation
- Insights into the Mechanism of Low-Valent Cobalt-Catalyzed C–H Activation
- (2021) João C. A. Oliveira et al. ACS Catalysis
- Converged Structural and Spectroscopic Properties for Refined QM/MM Models of Azurin
- (2021) Christine E. Schulz et al. INORGANIC CHEMISTRY
- Sulfur-Containing Analogues of the Reactive [CuOH]2+ Core
- (2021) Wen Wu et al. INORGANIC CHEMISTRY
- Experimental and Theoretical Evidence for an Unusual Almost Triply Degenerate Electronic Ground State of Ferrous Tetraphenylporphyrin
- (2021) Maxime Tarrago et al. INORGANIC CHEMISTRY
- Analytic gradients for restricted active space second-order perturbation theory (RASPT2)
- (2021) Yoshio Nishimoto JOURNAL OF CHEMICAL PHYSICS
- Putting Density Functional Theory to the Test in Machine-Learning-Accelerated Materials Discovery
- (2021) Chenru Duan et al. Journal of Physical Chemistry Letters
- Redox Isomerism in the S 3 State of the Oxygen‐Evolving Complex Resolved by Coupled Cluster Theory
- (2021) Maria Drosou et al. CHEMISTRY-A EUROPEAN JOURNAL
- Spin-free formulation of the multireference driven similarity renormalization group: A benchmark study of first-row diatomic molecules and spin-crossover energetics
- (2021) Chenyang Li et al. JOURNAL OF CHEMICAL PHYSICS
- iCAS: Imposed Automatic Selection and Localization of Complete Active Spaces
- (2021) Yibo Lei et al. Journal of Chemical Theory and Computation
- Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron–Sulfur Clusters
- (2021) Werner Dobrautz et al. Journal of Chemical Theory and Computation
- Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes
- (2021) Giovanni Li Manni et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Comparison of different approaches to derive classical bonded force-field parameters for a transition metal cofactor: a case study for non-heme iron site of ectoine synthase
- (2021) Justyna Andrys et al. THEORETICAL CHEMISTRY ACCOUNTS
- Machine Learning-Assisted Selection of Active Spaces for Strongly Correlated Transition Metal Systems
- (2021) Pavlo Golub et al. Journal of Chemical Theory and Computation
- CASPT2 molecular geometries of Fe(ii) spin-crossover complexes
- (2021) Brian A. Finney et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Spin-state energetics of manganese spin crossover complexes: Comparison of single-reference and multi-reference ab initio approaches
- (2021) Maria Drosou et al. POLYHEDRON
- CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method
- (2020) Daniel S. Levine et al. Journal of Chemical Theory and Computation
- Automation of Active Space Selection for Multireference Methods via Machine Learning on Chemical Bond Dissociation
- (2020) WooSeok Jeong et al. Journal of Chemical Theory and Computation
- Transition Metal Spin-State Energetics by MC-PDFT with High Local Exchange
- (2020) Samuel J. Stoneburner et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Embedding Methods for Quantum Chemistry: Applications from Materials to Life Sciences
- (2020) Leighton O. Jones et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Evaluation of the electronic structure and charge transfer in the Cu2O22+ core using multiconfigurational methods
- (2020) Roger Varela Lambraño et al. THEORETICAL CHEMISTRY ACCOUNTS
- A multireference coupled-electron pair approximation combined with complete-active space perturbation theory in local pair-natural orbital framework
- (2020) Masaaki Saitow et al. JOURNAL OF CHEMICAL PHYSICS
- TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
- (2020) Sree Ganesh Balasubramani et al. JOURNAL OF CHEMICAL PHYSICS
- The Molpro quantum chemistry package
- (2020) Hans-Joachim Werner et al. JOURNAL OF CHEMICAL PHYSICS
- Spin–phonon coupling and dynamic zero-field splitting contributions to spin conversion processes in iron(II) complexes
- (2020) Nicholas J. Higdon et al. JOURNAL OF CHEMICAL PHYSICS
- Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics
- (2020) Benedikt M. Flöser et al. Journal of Chemical Theory and Computation
- Scalable Electron Correlation Methods. 7. Local Open-Shell Coupled-Cluster Methods Using Pair Natural Orbitals: PNO-RCCSD and PNO-UCCSD
- (2020) Qianli Ma et al. Journal of Chemical Theory and Computation
- Complete active space analysis of a reaction pathway: Investigation of the oxygen–oxygen bond formation
- (2020) Ruocheng Han et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Proton–Electron Transfer to the Active Site Is Essential for the Reaction Mechanism of Soluble Δ9-Desaturase
- (2020) Daniel Bím et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Electronic Structure of Neutral and Anionic Iron–Nitrosyl Corrole. A Multiconfigurational and Density Matrix Renormalization Group Investigation
- (2020) Kristine Pierloot et al. INORGANIC CHEMISTRY
- Modern quantum chemistry with [Open]Molcas
- (2020) Francesco Aquilante et al. JOURNAL OF CHEMICAL PHYSICS
- An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory
- (2020) Christian Kollmar et al. JOURNAL OF CHEMICAL PHYSICS
- Recent developments in the PySCF program package
- (2020) Qiming Sun et al. JOURNAL OF CHEMICAL PHYSICS
- The ORCA quantum chemistry program package
- (2020) Frank Neese et al. JOURNAL OF CHEMICAL PHYSICS
- Quenching and Restoration of Orbital Angular Momentum through a Dynamic Bond in a Cobalt(II) Complex
- (2020) Sheng-Qun Su et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Chemical insights into the electronic structure of Fe( II ) porphyrin using FCIQMC , DMRG , and generalized active spaces
- (2020) Oskar Weser et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations
- (2020) Ahmet Altun et al. Journal of Chemical Theory and Computation
- Automatic Selection of Active Orbitals from Generalized Valence Bond Orbitals
- (2020) Jingxiang Zou et al. JOURNAL OF PHYSICAL CHEMISTRY A
- A three states model for hydrogen abstraction reactions with the cytochrome P450 compound I is revisited. Isolobal and isospin analogy among Fe(IV)=O, O = O and O
- (2020) Koichi Miyagawa et al. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
- Relative stability among intermediate structures in S2 state of CaMn4O5 cluster in PSII by using hybrid-DFT and DLPNO-CC methods and evaluation of magnetic interactions between Mn ions
- (2020) K. Miyagawa et al. JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
- Investigating reactivity and electronic structure of copper(II)-polypyridyl complexes and hydrogen peroxide
- (2020) Thomas M. Khazanov et al. INORGANICA CHIMICA ACTA
- Above Room Temperature Spin Transition in Thermally Stable Mononuclear Fe(III) Complexes
- (2019) Bijoy Dey et al. INORGANIC CHEMISTRY
- The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations
- (2019) Zhendong Li et al. JOURNAL OF CHEMICAL PHYSICS
- Limits of Coupled-Cluster Calculations for Non-Heme Iron Complexes
- (2019) Milica Feldt et al. Journal of Chemical Theory and Computation
- Ligand-Dependent Multi-State Reactivity in Cobalt(III)-Catalyzed C-H Activations
- (2019) Pengchen Ma et al. ACS Catalysis
- Quantum Chemical Characterization of Structural Single Fe(II) Sites in MIL-Type Metal Organic Frameworks for Oxidation of Methane to Methanol and Ethane to Ethanol
- (2019) Jenny G. Vitillo et al. ACS Catalysis
- Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces
- (2019) Chen Zhou et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Perturbation Expansion of Internally Contracted Coupled-Cluster Theory up to Third Order
- (2019) Yuri Alexandre Aoto et al. Journal of Chemical Theory and Computation
- Constructing Molecular π-Orbital Active Spaces for Multireference Calculations of Conjugated Systems
- (2019) Elvira R. Sayfutyarova et al. Journal of Chemical Theory and Computation
- Non-orthogonal multi-Slater determinant expansions in auxiliary field quantum Monte Carlo
- (2019) Edgar Josué Landinez Borda et al. JOURNAL OF CHEMICAL PHYSICS
- M-O Bonding Beyond the Oxo Wall: Spectroscopy and Reactivity of Cobalt(III)-Oxyl and Cobalt(III)-Oxo Complexes
- (2019) Erik Andris et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Low-Lying Electromeric States in Chloro-Ligated Iron(IV)-Oxo Porphyrin as a Model for Compound I, Studied with Second-Order Perturbation Theory Based on Density Matrix Renormalization Group
- (2019) Quan Manh Phung et al. Journal of Chemical Theory and Computation
- Active Space Selection Based on Natural Orbital Occupation Numbers from n-Electron Valence Perturbation Theory
- (2019) Abhishek Khedkar et al. Journal of Chemical Theory and Computation
- Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange–Correlation Functionals: The MOBH35 Benchmark Database
- (2019) Mark A. Iron et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Electronic Structure of N‐Bridged High‐Valent Diiron‐Oxo
- (2019) Quan Manh Phung et al. CHEMISTRY-A EUROPEAN JOURNAL
- Ab Initio Calculations for Spin-Gaps of Non-Heme Iron Complexes
- (2019) Quan Manh Phung et al. Journal of Chemical Theory and Computation
- Analytic first-order derivatives of partially contracted n-electron valence state second-order perturbation theory (PC-NEVPT2)
- (2019) Yoshio Nishimoto JOURNAL OF CHEMICAL PHYSICS
- Analytical Gradient Theory for Strongly Contracted (SC) and Partially Contracted (PC) N-Electron Valence State Perturbation Theory (NEVPT2)
- (2019) Jae Woo Park Journal of Chemical Theory and Computation
- Chemoselectivity in the Oxidation of Cycloalkenes with a Non-Heme Iron(IV)-Oxo-Chloride Complex: Epoxidation vs. Hydroxylation Selectivity
- (2019) Thibault Terencio et al. JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY
- Domain-based local pair natural orbital CCSD(T) calculations of strongly correlated electron systems: Examination of dynamic equilibrium models based on multiple intermediates in S1 state of photosystem II
- (2019) K. Miyagawa et al. MOLECULAR PHYSICS
- Beyond Density Functional Theory: The Multiconfigurational Approach To Model Heterogeneous Catalysis
- (2019) Carlo Alberto Gaggioli et al. ACS Catalysis
- Domain-based local pair natural orbital CCSD(T) calculations of fourteen different S2 intermediates for water oxidation in the Kok cycle of OEC of PSII. Re-visit to one LS-two HS model for the S2 state
- (2019) K. Miyagawa et al. CHEMICAL PHYSICS LETTERS
- Experimental and Multireference ab Initio Investigations of Hydrogen-Atom-Transfer Reactivity of a Mononuclear MnIV-oxo Complex
- (2019) Derek B. Rice et al. INORGANIC CHEMISTRY
- OpenMolcas: From Source Code to Insight
- (2019) Ignacio Fdez. Galván et al. Journal of Chemical Theory and Computation
- Spectroscopic and Computational Comparisons of Thiolate-Ligated Ferric Nonheme Complexes to Cysteine Dioxygenase: Second-Sphere Effects on Substrate (Analogue) Positioning
- (2019) Anne A. Fischer et al. INORGANIC CHEMISTRY
- Multiconfigurational short-range density-functional theory for open-shell systems
- (2018) Erik Donovan Hedegård et al. JOURNAL OF CHEMICAL PHYSICS
- 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)]
- (2018) Yang Guo et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: Multireference coupled cluster theories of dynamical electron correlation
- (2018) Francesco A. Evangelista JOURNAL OF CHEMICAL PHYSICS
- Toward Highly Accurate Spin State Energetics in First-Row Transition Metal Complexes: A Combined CASPT2/CC Approach
- (2018) Quan Manh Phung et al. Journal of Chemical Theory and Computation
- Spin States and Other Ligand–Field States of Aqua Complexes Revisited with Multireference ab Initio Calculations Including Solvation Effects
- (2018) Mariusz Radoń et al. Journal of Chemical Theory and Computation
- Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT
- (2018) Jie J. Bao et al. Journal of Chemical Theory and Computation
- Benchmarks and Reliable DFT Results for Spin Gaps of Small Ligand Fe(II) Complexes
- (2018) Suhwan Song et al. Journal of Chemical Theory and Computation
- Understanding the Mechanism Stabilizing Intermediate Spin States in Fe(II)-Porphyrin
- (2018) Giovanni Li Manni et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Strong Electron Correlation in Nitrogenase Cofactor, FeMoco
- (2018) Jason M. Montgomery et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Performance of Density Functional Theory for Predicting Methane-to-Methanol Conversion by a Tri-Copper Complex
- (2018) Naveen K. Dandu et al. Journal of Physical Chemistry C
- An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment
- (2018) Dana Nachtigallová et al. CHEMISTRY-A EUROPEAN JOURNAL
- Reduced scaling CASPT2 using supporting subspaces and tensor hyper-contraction
- (2018) Chenchen Song et al. JOURNAL OF CHEMICAL PHYSICS
- Hybrid Local Molecular Orbital: Molecular Orbital Calculations for Open Shell Systems
- (2018) Milica Feldt et al. Journal of Chemical Theory and Computation
- Spectroscopic Identification of the α-Fe/α-O Active Site in Fe-CHA Zeolite for the Low-Temperature Activation of the Methane C–H Bond
- (2018) Max L. Bols et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Switching the Spin-Crossover Phenomenon by Ligand Design on Imidazole–Diazineiron(II) Complexes
- (2018) Naheed Bibi et al. INORGANIC CHEMISTRY
- Benchmarking Density Functional Methods for Calculation of State Energies of First Row Spin-Crossover Molecules
- (2018) Jordi Cirera et al. INORGANIC CHEMISTRY
- Automatic Construction of the Initial Orbitals for Efficient Generalized Valence Bond Calculations of Large Systems
- (2018) Qingchun Wang et al. Journal of Chemical Theory and Computation
- ACCDB: A collection of chemistry databases for broad computational purposes
- (2018) Pierpaolo Morgante et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Identification of α-Fe in High-Silica Zeolites on the Basis of ab Initio Electronic Structure Calculations
- (2017) Simon D. Hallaert et al. INORGANIC CHEMISTRY
- Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12)
- (2017) Yang Guo et al. JOURNAL OF CHEMICAL PHYSICS
- Driven similarity renormalization group: Third-order multireference perturbation theory
- (2017) Chenyang Li et al. JOURNAL OF CHEMICAL PHYSICS
- Pushing configuration-interaction to the limit: Towards massively parallel MCSCF calculations
- (2017) Konstantinos D. Vogiatzis et al. JOURNAL OF CHEMICAL PHYSICS
- A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
- (2017) Masaaki Saitow et al. JOURNAL OF CHEMICAL PHYSICS
- Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group
- (2017) Leon Freitag et al. Journal of Chemical Theory and Computation
- Spin State Energetics in First-Row Transition Metal Complexes: Contribution of (3s3p) Correlation and Its Description by Second-Order Perturbation Theory
- (2017) Kristine Pierloot et al. Journal of Chemical Theory and Computation
- Cheap and Near Exact CASSCF with Large Active Spaces
- (2017) James E. T. Smith et al. Journal of Chemical Theory and Computation
- Electronic Structure of the [Cu3(μ-O)3]2+ Cluster in Mordenite Zeolite and Its Effects on the Methane to Methanol Oxidation
- (2017) Konstantinos D. Vogiatzis et al. Journal of Physical Chemistry C
- 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
- (2017) Liam Wilbraham et al. Journal of Physical Chemistry Letters
- Chasing the Evasive Fe═O Stretch and the Spin State of the Iron(IV)–Oxo Complexes by Photodissociation Spectroscopy
- (2017) Erik Andris et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Direct Observation of Oxygen Rebound with an Iron-Hydroxide Complex
- (2017) Jan Paulo T. Zaragoza et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Nonclassical Single-State Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways
- (2017) Claudia Kupper et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Further development of SDSPT2 for strongly correlated electrons
- (2017) Yibo Lei et al. MOLECULAR PHYSICS
- Elucidating reaction mechanisms on quantum computers
- (2017) Markus Reiher et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- The IPEA dilemma in CASPT2
- (2017) J. Patrick Zobel et al. Chemical Science
- BAGEL: Brilliantly Advanced General Electronic-structure Library
- (2017) Toru Shiozaki Wiley Interdisciplinary Reviews-Computational Molecular Science
- Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
- (2016) Laura Gagliardi et al. ACCOUNTS OF CHEMICAL RESEARCH
- Spinning around in Transition-Metal Chemistry
- (2016) Marcel Swart et al. ACCOUNTS OF CHEMICAL RESEARCH
- A radical rebound mechanism for the methane oxidation reaction promoted by the dicopper center of a pMMO enzyme: a computational perspective
- (2016) Júlio C. S. Da Silva et al. DALTON TRANSACTIONS
- Theoretical Study of Spin Crossover in 30 Iron Complexes
- (2016) Kasper P. Kepp INORGANIC CHEMISTRY
- SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory
- (2016) Yang Guo et al. JOURNAL OF CHEMICAL PHYSICS
- Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)
- (2016) Filipe Menezes et al. JOURNAL OF CHEMICAL PHYSICS
- A deterministic alternative to the full configuration interaction quantum Monte Carlo method
- (2016) Norm M. Tubman et al. JOURNAL OF CHEMICAL PHYSICS
- Perturbative triples correction for local pair natural orbital based explicitly correlated CCSD(F12*) using Laplace transformation techniques
- (2016) Gunnar Schmitz et al. JOURNAL OF CHEMICAL PHYSICS
- Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins
- (2016) Giovanni Li Manni et al. Journal of Chemical Theory and Computation
- Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects
- (2016) Mariusz Radoń et al. Journal of Chemical Theory and Computation
- Diffusion Monte Carlo Perspective on the Spin-State Energetics of [Fe(NCH)6]2+
- (2016) Maria Fumanal et al. Journal of Chemical Theory and Computation
- N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene)
- (2016) Sheng Guo et al. Journal of Chemical Theory and Computation
- The Delicate Balance of Static and Dynamic Electron Correlation
- (2016) Christopher J. Stein et al. Journal of Chemical Theory and Computation
- Automated Selection of Active Orbital Spaces
- (2016) Christopher J. Stein et al. Journal of Chemical Theory and Computation
- Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
- (2016) Adam A. Holmes et al. Journal of Chemical Theory and Computation
- Factors Controlling the Chemoselectivity in the Oxidation of Olefins by Nonheme Manganese(IV)-Oxo Complexes
- (2016) Surin Kim et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Two-State Reactivity in Low-Valent Iron-Mediated C–H Activation and the Implications for Other First-Row Transition Metals
- (2016) Yihua Sun et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Electronic Structure of the Ferryl Intermediate in the α-Ketoglutarate Dependent Non-Heme Iron Halogenase SyrB2: Contributions to H Atom Abstraction Reactivity
- (2016) Martin Srnec et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Spectroscopic and Computational Investigations of a Mononuclear Manganese(IV)-Oxo Complex Reveal Electronic Structure Contributions to Reactivity
- (2016) Domenick F. Leto et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Singlet versus Triplet Reactivity in an Mn(V)–Oxo Species: Testing Theoretical Predictions Against Experimental Evidence
- (2016) Tzuhsiung Yang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Magnetic Circular Dichroism Evidence for an Unusual Electronic Structure of a Tetracarbene–Oxoiron(IV) Complex
- (2016) Shengfa Ye et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- The active site of low-temperature methane hydroxylation in iron-containing zeolites
- (2016) Benjamin E. R. Snyder et al. NATURE
- Ammonia-modified Co(ii) sites in zeolites: spin and electron density redistribution through the CoII–NO bond
- (2016) Adam Stępniewski et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Mononuclear nonheme iron(iv)–oxo and manganese(iv)–oxo complexes in oxidation reactions: experimental results prove theoretical prediction
- (2015) Junying Chen et al. CHEMICAL COMMUNICATIONS
- Communication: Automatic code generation enables nuclear gradient computations for fully internally contracted multireference theory
- (2015) Matthew K. MacLeod et al. JOURNAL OF CHEMICAL PHYSICS
- Fully Internally Contracted Multireference Configuration Interaction Theory Using Density Matrix Renormalization Group: A Reduced-Scaling Implementation Derived by Computer-Aided Tensor Factorization
- (2015) Masaaki Saitow et al. Journal of Chemical Theory and Computation
- Multireference Driven Similarity Renormalization Group: A Second-Order Perturbative Analysis
- (2015) Chenyang Li et al. Journal of Chemical Theory and Computation
- On the zeroth-order hamiltonian for CASPT2 calculations of spin crossover compounds
- (2015) Sergi Vela et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Determination of Spin Inversion Probability, H-Tunneling Correction, and Regioselectivity in the Two-State Reactivity of Nonheme Iron(IV)-Oxo Complexes
- (2015) Yoon Hye Kwon et al. Journal of Physical Chemistry Letters
- Open Source and Open Data Should Be Standard Practices
- (2015) J. Daniel Gezelter Journal of Physical Chemistry Letters
- Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex
- (2015) Leon Freitag et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform
- (2014) M. Álvarez-Moreno et al. Journal of Chemical Information and Modeling
- Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group
- (2014) Yuki Kurashige et al. JOURNAL OF CHEMICAL PHYSICS
- Adaptive multiconfigurational wave functions
- (2014) Francesco A. Evangelista JOURNAL OF CHEMICAL PHYSICS
- Spin-State Energetics of Heme-Related Models from DFT and Coupled Cluster Calculations
- (2014) Mariusz Radoń Journal of Chemical Theory and Computation
- Correlated Ab Initio and Density Functional Studies on H2 Activation by FeO+
- (2014) Ahmet Altun et al. Journal of Chemical Theory and Computation
- Reactivity of the Binuclear Non-Heme Iron Active Site of Δ9 Desaturase Studied by Large-Scale Multireference Ab Initio Calculations
- (2014) Jakub Chalupský et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics
- (2014) Sandeep Sharma et al. Nature Chemistry
- Accurate calculations of geometries and singlet–triplet energy differences for active-site models of [NiFe] hydrogenase
- (2014) Mickaël G. Delcey et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Explicitly correlated PNO-MP2 and PNO-CCSD and their application to the S66 set and large molecular systems
- (2014) Gunnar Schmitz et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Second-Sphere Interactions between the C93–Y157 Cross-Link and the Substrate-Bound Fe Site Influence the O2 Coupling Efficiency in Mouse Cysteine Dioxygenase
- (2013) Wei Li et al. BIOCHEMISTRY
- Understanding the reactivity bottleneck in the spin-forbidden reaction FeO++H2→Fe++H2O
- (2013) Jeremy N. Harvey et al. INTERNATIONAL JOURNAL OF MASS SPECTROMETRY
- Natural triple excitations in local coupled cluster calculations with pair natural orbitals
- (2013) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
- An efficient and near linear scaling pair natural orbital based local coupled cluster method
- (2013) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
- Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts
- (2013) Gerald Knizia Journal of Chemical Theory and Computation
- Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II
- (2013) Yuki Kurashige et al. Nature Chemistry
- The Dalton quantum chemistry program system
- (2013) Kestutis Aidas et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- The Origins of Dramatic Axial Ligand Effects: Closed-Shell MnVO Complexes Use Exchange-Enhanced Open-Shell States to Mediate Efficient H Abstraction Reactions
- (2012) Deepa Janardanan et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Transition metal phthalocyanines: Insight into the electronic structure from soft x-ray spectroscopy
- (2012) T. Kroll et al. JOURNAL OF CHEMICAL PHYSICS
- Assessment of density functional theory for iron(II) molecules across the spin-crossover transition
- (2012) A. Droghetti et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate Spin-State Energetics of Transition Metal Complexes. 1. CCSD(T), CASPT2, and DFT Study of [M(NCH)6]2+ (M = Fe, Co)
- (2012) Latévi Max Lawson Daku et al. Journal of Chemical Theory and Computation
- Dioxygen Activation by a Non-Heme Iron(II) Complex: Theoretical Study toward Understanding Ferric–Superoxo Complexes
- (2012) Hui Chen et al. Journal of Chemical Theory and Computation
- Theoretical Investigations into C–H Bond Activation Reaction by Nonheme MnIVO Complexes: Multistate Reactivity with No Oxygen Rebound
- (2012) Kyung-Bin Cho et al. Journal of Physical Chemistry Letters
- Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
- (2011) Péter G. Szalay et al. CHEMICAL REVIEWS
- Ab initio wavefunctions in bioinorganic chemistry: More than a succès d’estime?
- (2011) Abhik Ghosh JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY
- The coupled-cluster description of electronic structure: perspectives for bioinorganic chemistry
- (2011) Jeremy N. Harvey JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY
- An efficient local coupled cluster method for accurate thermochemistry of large systems
- (2011) Hans-Joachim Werner et al. JOURNAL OF CHEMICAL PHYSICS
- Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer
- (2011) Yuki Kurashige et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Extended multi-state complete active space second-order perturbation theory: Energy and nuclear gradients
- (2011) Toru Shiozaki et al. JOURNAL OF CHEMICAL PHYSICS
- Role of the Axial Base in the Modulation of the Cob(I)alamin Electronic Properties: Insight from QM/MM, DFT, and CASSCF Calculations
- (2011) Neeraj Kumar et al. Journal of Chemical Theory and Computation
- DFT and Ab Initio Study of Iron-Oxo Porphyrins: May They Have a Low-Lying Iron(V)-Oxo Electromer?
- (2011) Mariusz Radoń et al. Journal of Chemical Theory and Computation
- Interplay of Correlation and Relativistic Effects in Correlated Calculations on Transition-Metal Complexes: The (Cu2O2)2+Core Revisited
- (2011) Dimitrios G. Liakos et al. Journal of Chemical Theory and Computation
- Multireference Character for 3d Transition-Metal-Containing Molecules
- (2011) Wanyi Jiang et al. Journal of Chemical Theory and Computation
- Toward Accurate Theoretical Thermochemistry of First Row Transition Metal Complexes
- (2011) Wanyi Jiang et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Multistate CASPT2 Study of Native Iron(III)-Dependent Catechol Dioxygenase and Its Functional Models: Electronic Structure and Ligand-to-Metal Charge-Transfer Excitation
- (2011) Naoki Nakatani et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Accurate Modeling of Spin-State Energetics in Spin-Crossover Systems with Modern Density Functional Theory
- (2010) Shengfa Ye et al. INORGANIC CHEMISTRY
- Copper Corroles: the Question of Noninnocence
- (2010) Kristine Pierloot et al. INORGANIC CHEMISTRY
- Communication: Second-order multireference perturbation theory with explicit correlation: CASPT2-F12
- (2010) Toru Shiozaki et al. JOURNAL OF CHEMICAL PHYSICS
- Multireference quantum chemistry through a joint density matrix renormalization group and canonical transformation theory
- (2010) Takeshi Yanai et al. JOURNAL OF CHEMICAL PHYSICS
- Multiple Low-Lying States for Compound I of P450camand Chloroperoxidase Revealed from Multireference Ab Initio QM/MM Calculations
- (2010) Hui Chen et al. Journal of Chemical Theory and Computation
- Performance of CASPT2 and DFT for Relative Spin-State Energetics of Heme Models
- (2010) Steven Vancoillie et al. Journal of Chemical Theory and Computation
- Correcting Systematic Errors in DFT Spin-Splitting Energetics for Transition Metal Complexes
- (2010) Thomas F. Hughes et al. Journal of Chemical Theory and Computation
- Electronic Structure of Selected {FeNO}7Complexes in Heme and Non-Heme Architectures: A Density Functional and Multireference ab Initio Study
- (2010) Mariusz Radoń et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Exchange-Enhanced H-Abstraction Reactivity of High-Valent Nonheme Iron(IV)-Oxo from Coupled Cluster and Density Functional Theories
- (2010) Hui Chen et al. Journal of Physical Chemistry Letters
- An Oxidative Enzyme Boosting the Enzymatic Conversion of Recalcitrant Polysaccharides
- (2010) Gustav Vaaje-Kolstad et al. SCIENCE
- Copper–dioxygen complex mediated C–H bond oxygenation: relevance for particulate methane monooxygenase (pMMO)
- (2009) Richard A Himes et al. CURRENT OPINION IN CHEMICAL BIOLOGY
- Spin crossover in Fe(II) complexes: An ab initio study of ligand σ-donation
- (2009) Alex Domingo et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Local explicitly correlated coupled-cluster methods: Efficient removal of the basis set incompleteness and domain errors
- (2009) Thomas B. Adler et al. JOURNAL OF CHEMICAL PHYSICS
- High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds
- (2009) Yuki Kurashige et al. JOURNAL OF CHEMICAL PHYSICS
- Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
- (2009) George H. Booth et al. JOURNAL OF CHEMICAL PHYSICS
- Simplified CCSD(T)-F12 methods: Theory and benchmarks
- (2009) Gerald Knizia et al. JOURNAL OF CHEMICAL PHYSICS
- Energetics of [Fe(NCH)6]2+via CASPT2 calculations: A spin-crossover perspective
- (2009) Mikaël Kepenekian et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Configuration-Driven Unitary Group Approach for Generalized Van Vleck Variant Multireference Perturbation Theory†
- (2009) Wanyi Jiang et al. JOURNAL OF PHYSICAL CHEMISTRY A
- NO Bonding to Heme Groups: DFT and Correlated ab Initio Calculations
- (2009) Julianna Oláh et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Reaction Mechanism of Manganese Superoxide Dismutase Studied by Combined Quantum and Molecular Mechanical Calculations and Multiconfigurational Methods
- (2009) Martin Srnec et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Study of energetics of end-on and side-on peroxide coordination in ligated Cu2O2 models with State-Specific Equation of Motion Coupled Cluster Method
- (2008) Liguo Kong et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems
- (2008) Per Åke Malmqvist et al. JOURNAL OF CHEMICAL PHYSICS
- Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene
- (2008) Debashree Ghosh et al. JOURNAL OF CHEMICAL PHYSICS
- The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space
- (2008) Dominika Zgid et al. JOURNAL OF CHEMICAL PHYSICS
- Assessing the Performance of Density Functional Theory for the Electronic Structure of Metal−Salens: The 3d0-Metals
- (2008) John S. Sears et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Binding of CO, NO, and O2to Heme by Density Functional and Multireference ab Initio Calculations
- (2008) Mariusz Radoń et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Not Innocent: Verdict from Ab Initio Multiconfigurational Second-Order Perturbation Theory on the Electronic Structure of Chloroiron Corrole
- (2008) Björn O. Roos et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Quantum chemical studies of molecules incorporating a Cu2O22+ core
- (2007) Benjamin F. Gherman et al. COORDINATION CHEMISTRY REVIEWS
Add your recorded webinar
Do you already have a recorded webinar? Grow your audience and get more views by easily listing your recording on Peeref.
Upload NowAsk a Question. Answer a Question.
Quickly pose questions to the entire community. Debate answers and get clarity on the most important issues facing researchers.
Get Started