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。Tuning Second Coordination Sphere Interactions in Polypyridyl-Iron Complexes to Achieve Selective Electrocatalytic Reduction of Carbon Dioxide to Carbon Monoxide
David Z. Zee et al.
INORGANIC CHEMISTRY (2020)
Computational Study of an Iron(II) Polypyridine Electrocatalyst for CO2 Reduction: Key Roles for Intramolecular Interactions in CO2 Binding and Proton Transfer
Matthias Loipersberger et al.
INORGANIC CHEMISTRY (2020)
The ONETEP linear-scaling density functional theory program
Joseph C. A. Prentice et al.
JOURNAL OF CHEMICAL PHYSICS (2020)
Computational Analysis of Electron Transfer Kinetics for CO2 Reduction with Organic Photoredox Catalysts
Kareesa J. Kron et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2020)
Metal-Ligand Cooperativity via Exchange Coupling Promotes Iron-Catalyzed Electrochemical CO2 Reduction at Low Overpotentials
Jeffrey S. Derrick et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2020)
Probing radical-molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals
Yuezhi Mao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2020)
Recent Trends, Benchmarking, and Challenges of Electrochemical Reduction of CO2 by Molecular Catalysts
Kamal Elouarzaki et al.
ADVANCED ENERGY MATERIALS (2019)
Probing Blue-Shifting Hydrogen Bonds with Adiabatic Energy Decomposition Analysis
Yuezhi Mao et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
The Poisson-Boltzmann model for implicit solvation of electrolyte solutions: Quantum chemical implementation and assessment via Sechenov coefficients
Christopher J. Stein et al.
JOURNAL OF CHEMICAL PHYSICS (2019)
Origins of complex solvent effects on chemical reactivity and computational tools to investigate them: a review
Jithin John Varghese et al.
REACTION CHEMISTRY & ENGINEERING (2019)
Homogeneously Catalyzed Electroreduction of Carbon Dioxide-Methods, Mechanisms, and Catalysts
Robert Francke et al.
CHEMICAL REVIEWS (2018)
On the Computational Characterization of Charge-Transfer Effects in Noncovalently Bound Molecular Complexes
Yuezhi Mao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2018)
Positional effects of second-sphere amide pendants on electrochemical CO2 reduction catalyzed by iron porphyrins
Eva M. Nichols et al.
CHEMICAL SCIENCE (2018)
Local ionic liquid environment at a modified iron porphyrin catalyst enhances the electrocatalytic performance of CO2 to CO reduction in water
Asma Khadhraoui et al.
CHEMICAL COMMUNICATIONS (2018)
Delocalization Errors in Density Functional Theory Are Essentially Quadratic in Fractional Occupation Number
Diptarka Flait et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Photoredox activation of carbon dioxide for amino acid synthesis in continuous flow
Hyowon Seo et al.
NATURE CHEMISTRY (2017)
Electrons, Photons, Protons and Earth-Abundant Metal Complexes for Molecular Catalysis of CO2 Reduction
Hiroyuki Takeda et al.
ACS CATALYSIS (2017)
Syntheses and CO2 reduction activities of π-expanded/extended iron porphyrin complexes
Yuki Okabe et al.
JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2017)
Perspective: Found in translation: Quantum chemical tools for grasping non-covalent interactions
Ewa Pastorczak et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
The BioFragment Database (BFDb): An open-data platform for computational chemistry analysis of noncovalent interactions
Lori A. Burns et al.
JOURNAL OF CHEMICAL PHYSICS (2017)
Intuitive Density Functional Theory-Based Energy Decomposition Analysis for Protein-Ligand Interactions
M. J. S. Phipps et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2017)
Performance of the AMOEBA Water Model in the Vicinity of QM Solutes: A Diagnosis Using Energy Decomposition Analysis
Yuezhi Mao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (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 in an adiabatic picture
Yuezhi Mao et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions
Lars Goerigk et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2017)
Molecular engineering for efficient and selective iron porphyrin catalysts for electrochemical reduction of CO2 to CO
Ram B. Ambre et al.
CHEMICAL COMMUNICATIONS (2016)
Organic Photoredox Catalysis
Nathan A. Romero et al.
CHEMICAL REVIEWS (2016)
Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies
Paul R. Horn et al.
JOURNAL OF CHEMICAL PHYSICS (2016)
Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design
M. J. S. Phipps et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations
Yuezhi Mao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2016)
Photoredox Catalysis in Organic Chemistry
Megan H. Shaw et al.
JOURNAL OF ORGANIC CHEMISTRY (2016)
Dissection of Electronic Substituent Effects in Multielectron-Multistep Molecular Catalysis. Electrochemical CO2-to-CO Conversion Catalyzed by Iron Porphyrins
Iban Azcarate et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2016)
Through-Space Charge Interaction Substituent Effects in Molecular Catalysis Leading to the Design of the Most Efficient Catalyst of CO2-to-CO Electrochemical Conversion
Iban Azcarate et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals
Paul R. Horn et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)
Metal-Polypyridyl Catalysts for Electro- and Photochemical Reduction of Water to Hydrogen
David Z. Zee et al.
ACCOUNTS OF CHEMICAL RESEARCH (2015)
Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns
Maximillian J. S. Phipps et al.
CHEMICAL SOCIETY REVIEWS (2015)
Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions
Paul R. Horn et al.
JOURNAL OF CHEMICAL PHYSICS (2015)
Molecular Catalysis of the Electrochemical and Photochemical Reduction of CO2 with Earth-Abundant Metal Complexes. Selective Production of CO vs HCOOH by Switching of the Metal Center
Lingjing Chen et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2015)
Efficient and selective molecular catalyst for the CO2-to-CO electrochemical conversion in water
Cyrille Costentin et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2015)
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Yihan Shao et al.
MOLECULAR PHYSICS (2015)
The Mechanism of Homogeneous CO2 Reduction by Ni(cyclam): Product Selectivity, Concerted Proton-Electron Transfer and C-O Bond Cleavage
Jinshuai Song et al.
INORGANIC CHEMISTRY (2014)
Energy Decomposition Scheme Based on the Generalized Kohn-Sham Scheme
Peifeng Su et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2014)
Mechanistic Contrasts between Manganese and Rhenium Bipyridine Electrocatalysts for the Reduction of Carbon Dioxide
Christoph Riplinger et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
Pendant Acid-Base Groups in Molecular Catalysts: H-Bond Promoters or Proton Relays? Mechanisms of the Conversion of CO2 to CO by Electrogenerated Iron(0)Porphyrins Bearing Prepositioned Phenol Functionalities
Cyrille Costentin et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
omega B97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
Narbe Mardirossian et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Frontiers, Opportunities, and Challenges in Biochemical and Chemical Catalysis of CO2 Fixation
Aaron M. Appel et al.
CHEMICAL REVIEWS (2013)
Generalized Born Solvation Model SM12
Aleksandr V. Marenich et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Elucidation of the Selectivity of Proton-Dependent Electrocatalytic CO2 Reduction by fac-Re(bpy)(CO)3Cl
John A. Keith et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2013)
How much do van der Waals dispersion forces contribute to molecular recognition in solution?
Lixu Yang et al.
NATURE CHEMISTRY (2013)
Free energy decomposition analysis of bonding and nonbonding interactions in solution
Peifeng Su et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Energy Decomposition Analysis in Solution Based on the Fragment Molecular Orbital Method
Dmitri G. Fedorov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2012)
Accurate and Efficient Method for Many-Body van der Waals Interactions
Alexandre Tkatchenko et al.
PHYSICAL REVIEW LETTERS (2012)
A Local Proton Source Enhances CO2 Electroreduction to CO by a Molecular Fe Catalyst
Cyrille Costentin et al.
SCIENCE (2012)
Minimal parameter implicit solvent model for ab initio electronic-structure calculations
J. Dziedzic et al.
EPL (2011)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
Nonlocal van der Waals density functional: The simpler the better
Oleg A. Vydrov et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A smooth, nonsingular, and faithful discretization scheme for polarizable continuum models: The switching/Gaussian approach
Adrian W. Lange et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Property-optimized Gaussian basis sets for molecular response calculations
Dmitrij Rappoport et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Polarizable Continuum Reaction-Field Solvation Models Affording Smooth Potential Energy Surfaces
Adrian W. Lange et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Energy decomposition analysis of covalent bonds and intermolecular interactions
Peifeng Su et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions
Aleksandr V. Marenich et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2009)
A universal approach to solvation modeling
Christopher J. Cramer et al.
ACCOUNTS OF CHEMICAL RESEARCH (2008)
Molecular catalysis of electrochemical reactions.: Mechanistic aspects
Jean-Michel Saveant
CHEMICAL REVIEWS (2008)
Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals
Rustam Z. Khaliullin et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Insights into current limitations of density functional theory
Aron J. Cohen et al.
SCIENCE (2008)
Self-consistent reaction field model for aqueous and nonaqueous solutions based on accurate polarized partial charges
Aleksandr V. Marenich et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals
Rustarn Z. Khaliullin et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Extending the power of quantum chemistry to large systems with the fragment molecular orbital method
Dmitri G. Fedorov et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Static dielectric constants of acetonitrile/water mixtures at different temperatures and Debye-Huckel A and a0B parameters for activity coefficients
Leonardo G. Gagliardi et al.
JOURNAL OF CHEMICAL AND ENGINEERING DATA (2007)
Pair interaction energy decomposition analysis
Dmitri G. Fedorov et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)
Catalytic carbon-halogen bond activation: Trends in reactivity, selectivity, and solvation
G. Theodoor de Jong et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)
Direct calculation of electron transfer parameters through constrained density functional theory
Qin Wu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
An efficient self-consistent field method for large systems of weakly interacting components
Rustam Z. Khaliullin et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
A unified electrostatic and cavitation model for first-principles molecular dynamics in solution
DA Scherlis et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Direct optimization method to study constrained systems within density-functional theory
Q Wu et al.
PHYSICAL REVIEW A (2005)
Quantum mechanical continuum solvation models
J Tomasi et al.
CHEMICAL REVIEWS (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)
Intermolecular interactions in solution: Elucidating the influence of the solvent
RW Gora et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
First-principles molecular dynamics simulations in a continuum solvent
JL Fattebert et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)
Energies, structures, and electronic properties of molecules in solution with the C-PCM solvation model
M Cossi et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2003)
Density functional theory for efficient ab initio molecular dynamics simulations in solution
JL Fattebert et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2002)
Reaction field treatment of charge penetration
DM Chipman
JOURNAL OF CHEMICAL PHYSICS (2000)