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。Benchmark DFT studies on C-CN homolytic cleavage and screening the substitution effect on bond dissociation energy
Naveen Kosar et al.
JOURNAL OF MOLECULAR MODELING (2019)
Quantitative Assessment of B-B-B, B-Hb-B, and B-Ht Bonds: From BH3 to B12H122-
Daniel Sethio et al.
CHEMPHYSCHEM (2019)
Predissociation Measurements of Bond Dissociation Energies
Michael D. Morse
ACCOUNTS OF CHEMICAL RESEARCH (2019)
Computational Approach to Molecular Catalysis by 3d Transition Metals: Challenges and Opportunities
Konstantinos D. Vogiatzis et al.
CHEMICAL REVIEWS (2019)
Reactivation of the Ready and Unready Oxidized States of [NiFe]-Hydrogenases: Mechanistic Insights from DFT Calculations
Raffaella Breglia et al.
INORGANIC CHEMISTRY (2019)
New mechanistic insights into the Claisen rearrangement of chorismate - a Unified Reaction Valley Approach study
Marek Freindorf et al.
MOLECULAR PHYSICS (2019)
Comprehensive reaction mechanisms at and near the Ni-Fe active sites of [NiFe] hydrogenases
Hulin Tai et al.
DALTON TRANSACTIONS (2018)
Heterobimetallic [NiFe] Complexes Containing Mixed CO/CN- Ligands: Analogs of the Active Site of the [NiFe] Hydrogenases
Carlo U. Perotto et al.
INORGANIC CHEMISTRY (2018)
Bonding in Binuclear Carbonyl Complexes M-2(CO)(9) (M = Fe, Ru, Os)
Sudip Pan et al.
INORGANIC CHEMISTRY (2018)
Comparison of the DFT-SAPT and Canonical EDA Schemes for the Energy Decomposition of Various Types of Noncovalent Interactions
Olga A. Stasyuk et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Hydrogen bonding effect between active site and protein environment on catalysis performance in H2-producing [NiFe] hydrogenases
Siyao Qiu et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Theoretical investigation of aerobic and anaerobic oxidative inactivation of the [NiFe]-hydrogenase active site
Raffaella Breglia et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Heterometallic bonding between a first row transition metal and a third row transition metal: The cyclopentadienyliron rhenium carbonyls CpFeRe(CO)n (n=7, 6, 5)
Xiaozhen Gao et al.
POLYHEDRON (2018)
From protein engineering to artificial enzymes - biological and biomimetic approaches towards sustainable hydrogen production
C. Esmieu et al.
SUSTAINABLE ENERGY & FUELS (2018)
From strong to weak NF bonds: on the design of a new class of fluorinating agents
Dani Setiawan et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2018)
Theoretical Studies of Solvent Effect on the Structure, Bonding, and Spectroscopic ?roperties (IR, NMR) in the cis-[Pt(PH3)2(NCS)2] and [Pt(PH3)2(SCN)2] Linkage Isomers
Fatemeh Rezaeani et al.
RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY A (2018)
Electron and Hydride Transfer in a Redox-Active NiFe Hydride Complex: A DFT Study
Miho Isegawa et al.
ACS CATALYSIS (2018)
Reaction Mechanism of [NiFe] Hydrogenase Studied by Computational Methods
Geng Dong et al.
INORGANIC CHEMISTRY (2018)
Quantitative Assessment of Tetrel Bonding Utilizing Vibrational Spectroscopy
Daniel Sethio et al.
MOLECULES (2018)
A new structural model for NiFe hydrogenases: an unsaturated analogue of a classic hydrogenase model leads to more enzyme-like Ni-Fe distance and interplanar fold
Daniel J. Harrison et al.
ACTA CRYSTALLOGRAPHICA SECTION E-CRYSTALLOGRAPHIC COMMUNICATIONS (2018)
Quantitative Assessment of Halogen Bonding Utilizing Vibrational Spectroscopy
Vytor Oliveira et al.
INORGANIC CHEMISTRY (2017)
Different Ways of Hydrogen Bonding in Water - Why Does Warm Water Freeze Faster than Cold Water?
Yunwen Tao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Electron transfer pathways analysis of oxygen tolerant [NiFe]-hydrogenases for hydrogen production: A quantum mechanics/molecular mechanics - statistical coupled analysis
Abraham M. Vidal-Limon et al.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (2017)
Prediction of Bond Dissociation Energies/Heats of Formation for Diatomic Transition Metal Compounds: CCSD(T) Works
Zongtang Fang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
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)
Biomimetics of [NiFe]-Hydrogenase: Nickel- or Iron-Centered Proton Reduction Catalysis?
Hao Tang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2017)
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
Narbe Mardirossian et al.
MOLECULAR PHYSICS (2017)
Energy decomposition analysis of single bonds within Kohn-Sham density functional theory
Daniel S. Levine et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)
Systematic Coupled Cluster Study of Noncovalent Interactions Involving Halogens, Chalcogens, and Pnicogens
Vytor Oliveira et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
A Fusion of Biomimetic Fuel and Solar Cells Based on Hydrogenase, Photosystem II, and Cytochrome c Oxidase
Mitsuhiro Kikkawa et al.
CHEMCATCHEM (2017)
The Many Facets of Chalcogen Bonding: Described by Vibrational Spectroscopy
Vytor Oliveira et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
Chemistry is about energy and its changes: A critique of bond-length/bond-strength correlations
Martin Kaupp et al.
COORDINATION CHEMISTRY REVIEWS (2017)
Generalization of the Tolman electronic parameter: the metal-ligand electronic parameter and the intrinsic strength of the metal-ligand bond
Dieter Cremer et al.
DALTON TRANSACTIONS (2017)
Transition from metal-ligand bonding to halogen bonding involving a metal as halogen acceptor a study of Cu, Ag, Au, Pt, and Hg complexes
Vytor Oliveira et al.
CHEMICAL PHYSICS LETTERS (2017)
Re-evaluation of the Bond Length-Bond Strength Rule: The Stronger Bond Is not Always the Shorter Bond
Elfi Kraka et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2016)
Super-pnicogen bonding in the radical anion of the fluorophosphine dimer
Dani Setiawan et al.
CHEMICAL PHYSICS LETTERS (2016)
Hydrogenase Enzymes and Their Synthetic Models: The Role of Metal Hydrides
David Schilter et al.
CHEMICAL REVIEWS (2016)
C2 in a Box: Determining Its Intrinsic Bond Strength for the X1σg+ Ground State
Wenli Zou et al.
CHEMISTRY-A EUROPEAN JOURNAL (2016)
Direct Measure of Metal-Ligand Bonding Replacing the Tolman Electronic Parameter
Dani Setiawan et al.
INORGANIC CHEMISTRY (2016)
A New Method for Describing the Mechanism of a Chemical Reaction Based on the Unified Reaction Valley Approach
Wenli Zou et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Mechanism of H2 Production by Models for the [NiFe]-Hydrogenases: Role of Reduced Hydrides
Olbelina A. Ulloa et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
The intrinsic strength of the halogen bond: electrostatic and covalent contributions described by coupled cluster theory
Vytor Oliveira et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Why is a proton transformed into a hydride by [NiFe] hydrogenases? An intrinsic reactivity analysis based on conceptual DFT
Siyao Qiu et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Towards the first theoretical scale of the trans effect in octahedral complexes
Frederic Guegan et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Unraveling the Role of Ligands in the Hydrogen Evolution Mechanism Catalyzed by [NiFe] Hydrogenases
Siyao Qiu et al.
ACS CATALYSIS (2016)
[NiFeSe]-Hydrogenase Chemistry
Claire Wombwell et al.
ACCOUNTS OF CHEMICAL RESEARCH (2015)
Mossbauer and computational investigation of a functional [NiFe] hydrogenase model complex
A. Kochem et al.
CHEMICAL COMMUNICATIONS (2015)
Vibrational scaling factors for transition metal carbonyls
M. K. Assefa et al.
CHEMICAL PHYSICS LETTERS (2015)
Hidden Bond Anomalies: The Peculiar Case of the Fluorinated Amine Chalcogenides
Dani Setiawan et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Strength of the Pnicogen Bond in Complexes Involving Group Va Elements N, P, and As
Dani Setiawan et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2015)
Description of pnicogen bonding with the help of vibrational spectroscopy-The missing link between theory and experiment
D. Setiawan et al.
CHEMICAL PHYSICS LETTERS (2014)
[NiFe] hydrogenases: how close do structural and functional mimics approach the active site?
Sandeep Kaur-Ghumaan et al.
DALTON TRANSACTIONS (2014)
New Approach to Tolman's Electronic Parameter Based on Local Vibrational Modes
Robert Kalescky et al.
INORGANIC CHEMISTRY (2014)
Editorial: Reflections on fifty years of density functional theory
Walter Kohn et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Accurate calculations of geometries and singlet-triplet energy differences for active-site models of [NiFe] hydrogenase
Mickael G. Delcey et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Identification of the Strongest Bonds in Chemistry
Robert Kalescky et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Catalytic Production of Hydrogen Peroxide and Water by Oxygen-Tolerant [NiFe]-Hydrogenase during H2 Cycling in the Presence of O2
Lars Lauterbach et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
Local vibrational modes of the formic acid dimer - the strength of the double hydrogen bond
R. Kalescky et al.
MOLECULAR PHYSICS (2013)
trans effect and trans influence: importance of metal mediated ligand-ligand repulsion
Balazs Pinter et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
A Functional [NiFe]Hydrogenase Mimic That Catalyzes Electron and Hydride Transfer from H2
Seiji Ogo et al.
SCIENCE (2013)
Fundamentals and electrochemical applications of [Ni-Fe]-uptake hydrogenases
Bat-Erdene Jugder et al.
RSC ADVANCES (2013)
Hydrogen-Abstraction Reactivity Patterns from A to Y: The Valence Bond Way
Wenzhen Lai et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2012)
Local vibrational modes of the water dimer - Comparison of theory and experiment
R. Kalescky et al.
CHEMICAL PHYSICS LETTERS (2012)
A comprehensive analysis of hydrogen bond interactions based on local vibrational modes
Marek Freindorf et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2012)
Computational study of the electronic structure and magnetic properties of the Ni-C state in [NiFe] hydrogenases including the second coordination sphere
Mario Kampa et al.
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2012)
Taming the low-lying electronic states of FeH
Nathan J. DeYonker et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Energetics and Mechanism of the Hydrogenation of XHn for Group IV to Group VII Elements X
Elfi Kraka et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
Multireference Character for 3d Transition-Metal-Containing Molecules
Wanyi Jiang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2012)
A Functional [NiFe]-Hydrogenase Model Compound That Undergoes Biologically Relevant Reversible Thiolate Protonation
Katharina Weber et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Electrocatalytic mechanism of reversible hydrogen cycling by enzymes and distinctions between the major classes of hydrogenases
Suzannah V. Hexter et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2012)
The ORCA program system
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2012)
A Perspective on the CASPT2 Method
Peter Pulay
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2011)
A Synthetic Nickel Electrocatalyst with a Turnover Frequency Above 100,000 s-1 for H2 Production
Monte L. Helm et al.
SCIENCE (2011)
Reaction path Hamiltonian and the unified reaction valley approach
Elfi Kraka
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2011)
Computational Analysis of the Mechanism of Chemical Reactions in Terms of Reaction Phases: Hidden Intermediates and Hidden Transition States
Elfi Kraka et al.
ACCOUNTS OF CHEMICAL RESEARCH (2010)
From Molecular Vibrations to Bonding, Chemical Reactions, and Reaction Mechanism
Dieter Cremer et al.
CURRENT ORGANIC CHEMISTRY (2010)
Hydride-Containing Models for the Active Site of the Nickel-Iron Hydrogenases
Bryan E. Barton et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Characterization of CF Bonds with Multiple-Bond Character: Bond Lengths, Stretching Force Constants, and Bond Dissociation Energies
Elfi Kraka et al.
CHEMPHYSCHEM (2009)
Nickel-Iron Dithiolato Hydrides Relevant to the [NiFe]-Hydrogenase Active Site
Bryan E. Barton et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2009)
The trans effect in square-planar platinum(II) complexes - A density functional study
Zdenek Chval et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)
The hydrogen fuel alternative
G. W. Crabtree et al.
MRS BULLETIN (2008)
High level ab initio and DFT calculations of models of the catalytically active Ni-Fe hydrogenases
Prabha Jayapal et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2008)
Avoiding singularity problems associated with meta-GGA (generalized gradient approximation) exchange and correlation functionals containing the kinetic energy density
Jurgen Grafenstein et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Occurrence, classification, and biological function of hydrogenases: An overview
Paulette M. Vignais et al.
CHEMICAL REVIEWS (2007)
Computational studies of [NiFe] and [FeFe] hydrogenases
Per E. M. Siegbahn et al.
CHEMICAL REVIEWS (2007)
[NiFe] and [FeFe] hydrogenases studied by advanced magnetic resonance techniques
Wolfgang Lubitz et al.
CHEMICAL REVIEWS (2007)
Fundamentals of H2 binding and reactivity on transition metals underlying hydrogenase function and H2 production and storage
Gregory J. Kubas
CHEMICAL REVIEWS (2007)
Bond order and valence indices: A personal account
I. Mayer
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Coupled-cluster theory in quantum chemistry
Rodney J. Bartlett et al.
REVIEWS OF MODERN PHYSICS (2007)
Geometries of transition-metal complexes from density-functional theory
Michael Buehl et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2006)
Butterfly diradical intermediates in photochemical reactions of Fe2(CO)6(μ-S2)
I Silaghi-Dumitrescu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Modulation of the electronic structure and the Ni-Fe distance in heterobimetallic models for the active site in [NiFe]hydrogenase
WF Zhu et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Electrocatalytic hydrogen oxidation by an enzyme at high carbon monoxide or oxygen levels
KA Vincent et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2005)
Stability studies of transition-metal linkage isomers using quantum mechanical methods. Groups 11 and 12 transition metals
C Buda et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2005)
[NiFe]-hydrogenases of Ralstonia eutropha H16: Modular enzymes for oxygen-tolerant biological hydrogen oxidation
T Burgdorf et al.
JOURNAL OF MOLECULAR MICROBIOLOGY AND BIOTECHNOLOGY (2005)
Hydrogen adsorption and magnetic behavior of Fen and Con clusters:: Controlling the magnetic moment and anisotropy one atom at a time -: art. no. 165406
NO Jones et al.
PHYSICAL REVIEW B (2004)
Trans-effects in octahedral transition metal complexes
BJ Coe et al.
COORDINATION CHEMISTRY REVIEWS (2000)
分享论文
