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。Rhodium Complexes in P-C Bond Formation: Key Role of a Hydrido Ligand
Victor Varela-Izquierdo et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)
Enantioselective Alkylamination of Unactivated Alkenes under Copper Catalysis
Zibo Bai et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)
Copper-Catalyzed Enantiotopic-Group-Selective Allylation of gem-Diborylalkanes
Minjae Kim et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)
Cyclic (Alkyl)(amino)carbene Ligand-Promoted Nitro Deoxygenative Hydroboration with Chromium Catalysis: Scope, Mechanism, and Applications
Lixing Zhao et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)
Direct Observation of the Microscopic Reverse of the Ubiquitous Concerted Metalation Deprotonation Step in C-H Bond Activation Catalysis
L. Anders Hammarback et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)
Selecting Double Bond Positions with a Single Cation-Responsive Iridium Olefin Isomerization Catalyst
Andrew M. Camp et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)
Ligand Conformational Flexibility Enables Enantioselective Tertiary C-B Bond Formation in the Phosphonate-Directed Catalytic Asymmetric Alkene Hydroboration
Huiling Shao et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2021)
Selective Oxidation of H2 and CO by Nilr Catalyst in Aqueous Solution: A DFT Mechanistic Study
Miho Isegawa et al.
INORGANIC CHEMISTRY (2020)
Effect of an Al(III) Complex on the Regio- and Stereoisomeric Formation of Bicyclic Organic Carbonates
Cristina Maquilon et al.
ORGANOMETALLICS (2020)
Computational Overview of a Pd-Catalyzed Olefin Bis-alkoxycarbonylation Process
Carlo Mealli et al.
ORGANOMETALLICS (2020)
Mechanisms of Nickel-Catalyzed Coupling Reactions and Applications in Alkene Functionalization
Justin Diccianni et al.
ACCOUNTS OF CHEMICAL RESEARCH (2020)
Experimental and Theoretical Study on the 2,2′-Bipiridyl-Ni-Catalyzed Hirao Reaction of >P(O)H Reagents and Halobenzenes: A Ni(0) → Ni(II) or a Ni(II) → Ni(IV) Mechanism?
Gyorgy Keglevich et al.
JOURNAL OF ORGANIC CHEMISTRY (2020)
H2 Evolution from a Thiolate-Bound Ni(III) Hydride
Nina X. Gu et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)
Platinum-Triggered Bond-Cleavage of Pentynoyl Amide and N-Propargyl Handles for Drug-Activation
Bruno L. Oliveira et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)
DFT Study of C-C and C-N Coupling on a Quintuple-Bonded Cr2 Template: MECP (Minimum Energy Crossing Point) Barriers Control Product Distribution
Sagar Ghorai et al.
ORGANOMETALLICS (2020)
Regioselectivity in the Iridium-Catalyzed [2+2+2] Cycloaddition of Unsymmetrical α,ω-Diynes with Nitrile: A DFT Study
Ken Sakata et al.
ORGANOMETALLICS (2020)
Mechanistic Insights into Ni-Catalyzed Difunctionalization of Alkenes Using Organoboronic Acids and Organic Halides: Understanding Remarkable Substrate-Dependent Regioselectivity
Niu Li et al.
ORGANOMETALLICS (2020)
Cooperative Effects of Heterodinuclear IrIII-MII Complexes on Catalytic H2 Evolution from Formic Acid Dehydrogenation in Water
Dachao Hong et al.
INORGANIC CHEMISTRY (2020)
Established and Emerging Computational Tools to Study Homogeneous Catalysis-From Quantum Mechanics to Machine Learning
Ignacio Funes-Ardoiz et al.
CHEM (2020)
The ORCA quantum chemistry program package
Frank Neese et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Static Polarizabilities at the Basis Set Limit: A Benchmark of 124 Species
Anders Brakestad et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2020)
Modifying Phosphorus(III) Substituents to Activate Remote Ligand-Centered Reactivity in Triaminoborane Ligands
Kyounghoon Lee et al.
ORGANOMETALLICS (2020)
Strategy Used to Control the Mechanism of Homogeneous Alkyne/Olefin Hydrogenation: AIMD Simulations and DFT Calculations
Yafei Luo et al.
JOURNAL OF ORGANIC CHEMISTRY (2020)
Catalytic C(sp2)-H Amination Reactions Using Dinickel Imides
Ian G. Powers et al.
ORGANOMETALLICS (2020)
Comparative Mechanistic Study on the [Au(NHC)]+-Catalyzed Hydration of Alkynes, Alkenes, and Allenes
Giuseppe Sciortino et al.
ORGANOMETALLICS (2020)
Experimental and Computational Studies of Phosphine Ligand Displacement in Iridium-Pincer Complexes Employing Pyridine or Acetonitrile
Sara Shafiei-Haghighi et al.
ORGANOMETALLICS (2020)
Aluminum Complexes with Redox-Active Formazanate Ligand: Synthesis, Characterization, and Reduction Chemistry
Ranajit Mondol et al.
INORGANIC CHEMISTRY (2019)
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)
Hierarchy of Commonly Used DFT Methods for Predicting the Thermochemistry of Rh-Mediated Chemical Transformations
Bilal Ahmad Shiekh
ACS OMEGA (2019)
On the Use of Popular Basis Sets: Impact of the Intramolecular Basis Set Superposition Error
Angel Vidal Vidal et al.
MOLECULES (2019)
Cobalt and Nickel Compounds with Pentadienyl and Edge-Bridged Pentadienyl Ligands: Revisited
Matthias Reiners et al.
ORGANOMETALLICS (2019)
Assessment of Newest Meta-GGA Hybrids for Late Transition Metal Reactivity: Fractional Charge and Fractional Spin Perspective
Marcin Modrzejewski et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Software update: the ORCA program system, version 4.0
Frank Neese
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2018)
Calculation of Ligand Dissociation Energies in Large Transition-Metal Complexes
Tamara Husch et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Comprehensive Thermochemical Benchmark Set of Realistic Closed-Shell Metal Organic Reactions
Sebastian Dohm et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Pitfalls in Computational Modeling of Chemical Reactions and How To Avoid Them
Ho Ryu et al.
ORGANOMETALLICS (2018)
Ligand-Assisted Metal-Centered Electrocatalytic Hydrogen Evolution upon Reduction of a Bis(thiosemicarbazonato)Ni(II) Complex
Rahul Jain et al.
INORGANIC CHEMISTRY (2018)
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)
The Elephant in the Room of Density Functional Theory Calculations
Stig Rune Jensen et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2017)
A Dihydride Mechanism Can Explain the Intriguing Substrate Selectivity of Iron-PNP-Mediated Hydrogenation
Glenn R. Morello et al.
ACS CATALYSIS (2017)
Importance of the ligand basis set in ab initio thermochemical calculations of transition metal species
Cesar Plascencia et al.
CHEMICAL PHYSICS LETTERS (2017)
Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources
Rebecca Sure et al.
CHEMISTRYOPEN (2016)
Push it to the limit: Characterizing the convergence of common sequences of basis sets for intermolecular interactions as described by density functional theory
Jonathon Witte et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Palladium(II) Complexes with Anionic N-Heterocyclic Carbene-Borate Ligands as Catalysts for the Amination of Aryl Halides
Andrea Winkler et al.
ORGANOMETALLICS (2016)
Comparing Counterpoise-Corrected, Uncorrected, and Averaged Binding Energies for Benchmarking Noncovalent Interactions
Lori A. Burns et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
New Benchmark Set of Transition-Metal Coordination Reactions for the Assessment of Density Functionals
Thomas Weymuth et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Some Observations on Counterpoise Corrections for Explicitly Correlated Calculations on Noncovalent Interactions
Brina Brauer et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study
Manuel Sparta et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2014)
Fully adaptive algorithms for multivariate integral equations using the non-standard form and multiwavelets with applications to the Poisson and bound-state Helmholtz kernels in three dimensions
Luca Frediani et al.
MOLECULAR PHYSICS (2013)
Accurate metal-ligand bond energies in the (2)-C2H4 and (2)-C-60 complexes of Pt(PH3)(2), with application to their Bis(triphenylphosphine) analogues
Manuel Sparta et al.
MOLECULAR PHYSICS (2013)
Benchmark Study of the Performance of Density Functional Theory for Bond Activations with (Ni,Pd)-Based Transition-Metal Catalysts
Marc Steinmetz et al.
CHEMISTRYOPEN (2013)
A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems
Holger Kruse et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Efficient, approximate and parallel Hartree-Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree-Fock exchange
Frank Neese et al.
CHEMICAL PHYSICS (2009)
Noncovalent Interactions in a Transition-Metal Triphenylphosphine Complex: a Density Functional Case Study
Nicolas Sieffert et al.
INORGANIC CHEMISTRY (2009)
Metal-Phosphine Bond Strengths of the Transition Metals: A Challenge for DFT
Yury Minenkov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Performance of Density Functional Theory for 3d Transition Metal-Containing Complexes: Utilization of the Correlation Consistent Basis Sets
Sammer M. Tekarli et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
Fast adaptive algorithms in the non-standard form for multidimensional problems
Gregory Beylkin et al.
APPLIED AND COMPUTATIONAL HARMONIC ANALYSIS (2008)
Multiresolution separated representations of singular and weakly singular operators
Gregory Beylkin et al.
APPLIED AND COMPUTATIONAL HARMONIC ANALYSIS (2007)
Basis set limit electronic excitation energies, ionization potentials, and electron affinities for the 3d transition metal atoms:: Coupled cluster and multireference methods
Nikolai B. Balabanov et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Benchmark study of DFT functionals for late-transition-metal reactions
MM Quintal et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Systematically convergent basis sets for transition metals.: I.: All-electron correlation consistent basis sets for the 3d elements Sc-Zn -: art. no. 064107
NB Balabanov et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy
F Weigend et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)
Krylov subspace accelerated inexact Newton method for linear and nonlinear equations
RJ Harrison
JOURNAL OF COMPUTATIONAL CHEMISTRY (2004)
Polarization consistent basis sets. V. The elements Si-Cl
F Jensen et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Multiresolution quantum chemistry in multiwavelet bases: Analytic derivatives for Hartree-Fock and density functional theory
T Yanai et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Multiresolution quantum chemistry: Basic theory and initial applications
RJ Harrison et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Multiresolution quantum chemistry in multiwavelet bases: Hartree-Fock exchange
T Yanai et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Polarization consistent basis sets. III. The importance of diffuse functions
F Jensen
JOURNAL OF CHEMICAL PHYSICS (2002)
Adaptive solution of partial differential equations in multiwavelet bases
B Alpert et al.
JOURNAL OF COMPUTATIONAL PHYSICS (2002)
Polarization consistent basis sets. II. Estimating the Kohn-Sham basis set limit
F Jensen
JOURNAL OF CHEMICAL PHYSICS (2002)
Polarization consistent basis sets: Principles
F Jensen
JOURNAL OF CHEMICAL PHYSICS (2001)
Molecular clusters of π-systems:: Theoretical studies of structures, spectra, and origin of interaction energies
KS Kim et al.
CHEMICAL REVIEWS (2000)