Block-Localized Wavefunction Energy Decomposition (Blw-Ed) Analysis of σ/π Interactions in Metal-Carbonyl Bonding
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August 2008 |
Barium as Honorary Transition Metal in Action: Experimental and Theoretical Study of Ba(CO) + and Ba(CO) −
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March 2018 |
Property-optimized Gaussian basis sets for molecular response calculations
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October 2010 |
Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number
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October 2018 |
Dinitrogen Coordination Chemistry: On the Biomimetic Borderlands
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February 2004 |
Nitrogenopentammineruthenium(II) complexes
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January 1965 |
Boron-Fluorine Chemistry. I. Boron Monofluoride and Some Derivatives
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March 1967 |
Catalytic conversion of nitrogen to ammonia by an iron model complex
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September 2013 |
Why do molecules interact? The origin of electron donor-acceptor complexes, hydrogen bonding and proton affinity
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August 1977 |
Advances in Charge Displacement Analysis
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February 2016 |
An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equations
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June 2004 |
Assessing Ion–Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations
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October 2016 |
The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints
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March 2009 |
Nature of halogen bonding involving π-systems, nitroxide radicals and carbenes: a highlight of the importance of charge transfer
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January 2018 |
Unravelling the Origin of Intermolecular Interactions Using Absolutely Localized Molecular Orbitals
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September 2007 |
Dinitrogen Cleavage by a Three-Coordinate Molybdenum(III) Complex
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May 1995 |
Energy decomposition analysis
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November 2017 |
Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies
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March 2016 |
Frozen fragment reduced variational space analysis of hydrogen bonding interactions. Application to the water dimer
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August 1987 |
Catalytic Nitrogen-to-Ammonia Conversion by Osmium and Ruthenium Complexes
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November 2017 |
An efficient self-consistent field method for large systems of weakly interacting components
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May 2006 |
Noble Gas Complexes with BeO: Infrared Spectra of NG-BeO (NG = Ar, Kr, Xe)
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January 1994 |
586. Olefin co-ordination compounds. Part III. Infra-red spectra and structure: attempted preparation of acetylene complexes
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January 1953 |
Carbon Monoxide Bonding With BeO and BeCO 3 : Surprisingly High CO Stretching Frequency of OCBeCO 3
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November 2014 |
Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions
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March 2017 |
Generalizing energy decomposition analysis to response properties to inform expedited predictive models
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February 2019 |
Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions
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September 2015 |
Electronic structure of CO—An exercise in modern chemical bonding theory
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January 2006 |
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
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September 2014 |
Terminal coordination of diatomic boron monofluoride to iron
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March 2019 |
Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition Analysis
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June 2019 |
Lewis Acid Properties of Tris(pentafluorophenyl)borane. Structure and Bonding in L−B(C 6 F 5 ) 3 Complexes ⊥
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April 1999 |
Developing more sustainable processes for ammonia synthesis
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September 2013 |
Beyond fossil fuel–driven nitrogen transformations
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May 2018 |
A new analysis of charge transfer and polarization for ligand–metal bonding: Model studies of Al 4 CO and Al 4 NH 3
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May 1984 |
On the nature of the bonding of lone pair ligands to a transition metal
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August 1984 |
Nature of the Chemical Bond and Origin of the Inverted Dipole Moment in Boron Fluoride: A Generalized Valence Bond Approach
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December 2014 |
The Lewis electron-pair bonding model: modern energy decomposition analysis
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January 2019 |
Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
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September 1988 |
On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes
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March 2018 |
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
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January 2008 |
Prospects for Making Organometallic Compounds with BF Ligands: Fluoroborylene Iron Carbonyls
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February 2010 |
Catalysts for nitrogen reduction to ammonia
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July 2018 |
Why Do Cationic Carbon Monoxide Complexes Have High C−O Stretching Force Constants and Short C−O Bonds? Electrostatic Effects, Not σ-Bonding
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January 1996 |
Theoretical Analysis of the Bonding between CO and Positively Charged Atoms
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December 1997 |
Highly reduced organometallics. 9. Synthesis and characterization of the tetrasodium tetracarbonylmetalates(4-) of chromium, molybdenum, and tungsten, Na4M(CO)4: their reactions with weak acids to generate H2M2(CO)82-(M = Cr, Mo, and W)
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April 1983 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
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April 2017 |
Systematically convergent basis sets with relativistic pseudopotentials. II. Small-core pseudopotentials and correlation consistent basis sets for the post- d group 16–18 elements
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December 2003 |
A Combined Charge and Energy Decomposition Scheme for Bond Analysis
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March 2009 |
A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation
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March 1976 |
Structure and Bonding of the Transition-Metal Carbonyl Complexes M(CO) 5 L (M = Cr, Mo, W) and M(CO) 3 L (M = Ni, Pd, Pt; L = CO, SiO, CS, N 2 , NO + , CN - , NC - , HCCH, CCH 2 , CH 2 , CF 2 , H 2 ) 1
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January 1996 |
Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory
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January 2011 |
Alternatives to the CO Ligand: Coordination of the Isolobal Analogues BF, BNH2, BN(CH3)2, and BO− in Mono- and Binuclear First-Row Transition Metal Complexes
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February 1998 |
Carbon monoxide, carbon monosulfide, molecular nitrogen, phosphorus trifluoride, and methyl isocyanide as .sigma. donors and .pi. acceptors. A theoretical study by the Hartree-Fock-Slater transition-state method
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July 1979 |
Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals
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May 2008 |
Vibrational Spectrum of Borine Carbonyl
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May 1957 |
Bonding capabilities of transition metal carbonyl fragments
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May 1975 |
Investigation of Donor-Acceptor Interactions: A Charge Decomposition Analysis Using Fragment Molecular Orbitals
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June 1995 |
Observation of alkaline earth complexes M(CO) 8 (M = Ca, Sr, or Ba) that mimic transition metals
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August 2018 |
Catalytic Reduction of Dinitrogen to Ammonia at a Single Molybdenum Center
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July 2003 |
The nature of the bonding in XCO for X=Fe, Ni, and Cu
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July 1986 |
Semiempirical GGA-type density functional constructed with a long-range dispersion correction
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January 2006 |
On the interaction of CO and NH3 with BH3 and BF3
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May 1995 |
Recent developments in the homogeneous reduction of dinitrogen by molybdenum and iron
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May 2013 |
Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations
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January 2011 |
Natural bond orbital analysis of near‐Hartree–Fock water dimer
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March 1983 |
Microwave Determination of the Structure of Borine Carbonyl and of the Nuclear Moments of the Stable Boron Isotopes
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June 1950 |
Boron-fluorine chemistry. II. Reaction of boron monofluoride with acetylenes
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August 1968 |
The Chemical Bond between Au(I) and the Noble Gases. Comparative Study of NgAuF and NgAu + (Ng = Ar, Kr, Xe) by Density Functional and Coupled Cluster Methods
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January 2008 |
Is CO a Special Ligand in Organometallic Chemistry? Theoretical Investigation of AB, Fe(CO)4AB, and Fe(AB)5 (AB = N2, CO, BF, SiO)
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February 1998 |