Even-handed subsystem selection in projection-based embedding.
暂无分享,去创建一个
Frederick R Manby | Thomas F. Miller | Thomas F Miller | Matthew Welborn | F. Manby | Matthew Welborn
[1] H. Koch,et al. Density-Based Multilevel Hartree-Fock Model. , 2017, Journal of chemical theory and computation.
[2] H. Werner,et al. Chapter 4 On the Selection of Domains and Orbital Pairs in Local Correlation Treatments , 2006 .
[3] Alistair P. Rendell,et al. The restricted active space self-consistent-field method, implemented with a split graph unitary group approach , 1990 .
[4] Garnet Kin-Lic Chan,et al. Density matrix embedding: a simple alternative to dynamical mean-field theory. , 2012, Physical review letters.
[5] M. Head‐Gordon,et al. Tailoring Metal-Porphyrin-Like Active Sites on Graphene to Improve the Efficiency and Selectivity of Electrochemical CO2 Reduction , 2015 .
[6] György G. Ferenczy,et al. Exact density functional and wave function embedding schemes based on orbital localization , 2016 .
[7] Donald G Truhlar,et al. Density functional theory for transition metals and transition metal chemistry. , 2009, Physical chemistry chemical physics : PCCP.
[8] Florian Libisch,et al. Embedded correlated wavefunction schemes: theory and applications. , 2014, Accounts of chemical research.
[9] Markus Reiher,et al. Automated Selection of Active Orbital Spaces. , 2016, Journal of chemical theory and computation.
[10] Ernest R. Davidson,et al. Size consistency in the dilute helium gas electronic structure , 1977 .
[11] D. Truhlar,et al. QM/MM: what have we learned, where are we, and where do we go from here? , 2007 .
[12] Yin-Jia Zhang,et al. Competition between CO2 Reduction and H2 Evolution on Transition-Metal Electrocatalysts , 2014 .
[13] P. Knowles,et al. An efficient method for the evaluation of coupling coefficients in configuration interaction calculations , 1988 .
[14] A. Warshel,et al. Frozen density functional approach for ab initio calculations of solvated molecules , 1993 .
[15] I. Nielsen,et al. Cobalt-porphyrin catalyzed electrochemical reduction of carbon dioxide in water. 1. A density functional study of intermediates. , 2010, The journal of physical chemistry. A.
[16] John D. Watts,et al. Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods , 1990 .
[17] Chen Huang,et al. Quantum mechanical embedding theory based on a unique embedding potential. , 2011, The Journal of chemical physics.
[18] Qiming Sun,et al. Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals. , 2017, Journal of chemical theory and computation.
[19] Emily A. Carter,et al. Embedded Configuration Interaction Description of CO on Cu(111): Resolution of the Site Preference Conundrum , 2008 .
[20] Kasper P. Jensen,et al. Performance of density functionals for first row transition metal systems. , 2007, The Journal of chemical physics.
[21] Thom Vreven,et al. Chapter 3 Hybrid Methods: ONIOM(QM:MM) and QM/MM , 2006 .
[22] Frederick R Manby,et al. Density functional theory embedding for correlated wavefunctions: improved methods for open-shell systems and transition metal complexes. , 2012, The Journal of chemical physics.
[23] Thomas M Henderson,et al. Embedding wave function theory in density functional theory. , 2006, The Journal of chemical physics.
[24] R. Haiges,et al. Proton-Assisted Reduction of CO2 by Cobalt Aminopyridine Macrocycles. , 2016, Journal of the American Chemical Society.
[25] Dominika Zgid,et al. Communication: the description of strong correlation within self-consistent Green's function second-order perturbation theory. , 2014, The Journal of chemical physics.
[26] Donald G Truhlar,et al. Automatic Selection of an Active Space for Calculating Electronic Excitation Spectra by MS-CASPT2 or MC-PDFT. , 2018, Journal of chemical theory and computation.
[27] M. Gordon,et al. A study of FeCO + with correlated wavefunctions , 1999 .
[28] Parr,et al. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.
[29] S. Hammes-Schiffer,et al. Communication: Density functional theory embedding with the orthogonality constrained basis set expansion procedure. , 2017, The Journal of chemical physics.
[30] Guntram Rauhut,et al. Energy-consistent pseudopotentials for group 11 and 12 atoms: adjustment to multi-configuration Dirac–Hartree–Fock data , 2005 .
[31] Martin Schütz,et al. Molpro: a general‐purpose quantum chemistry program package , 2012 .
[32] Arieh Warshel,et al. Ab Initio Free Energy Perturbation Calculations of Solvation Free Energy Using the Frozen Density Functional Approach , 1994 .
[33] Andrew A. Peterson,et al. Activity Descriptors for CO2 Electroreduction to Methane on Transition-Metal Catalysts , 2012 .
[34] A. Otero-de-la-Roza,et al. Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies. , 2013, Physical chemistry chemical physics : PCCP.
[35] Garnet Kin-Lic Chan,et al. Dynamical mean-field theory from a quantum chemical perspective. , 2010, The Journal of chemical physics.
[36] T. Cundari,et al. CO2 Reduction on Transition Metal (Fe, Co, Ni, and Cu) Surfaces: In Comparison with Homogeneous Catalysis , 2012 .
[37] Gerald Knizia,et al. Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts. , 2013, Journal of chemical theory and computation.
[38] Thomas F. Miller,et al. Embedded density functional theory for covalently bonded and strongly interacting subsystems. , 2011, The Journal of chemical physics.
[39] Peter Pulay,et al. Localizability of dynamic electron correlation , 1983 .
[40] Matthias Scheffler,et al. On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: benchmarks approaching the complete basis set limit. , 2007, The Journal of chemical physics.
[41] Peter M W Gill,et al. Self-consistent field calculations of excited states using the maximum overlap method (MOM). , 2008, The journal of physical chemistry. A.
[42] W. Kirstein,et al. CO adsorption studies on pure and Ni-covered Cu(111) surfaces , 1986 .
[43] H. Schaefer,et al. Homonuclear 3d transition-metal diatomics: A systematic density functional theory study , 2000 .
[44] C. Kubiak,et al. Homogeneous CO2 reduction by Ni(cyclam) at a glassy carbon electrode. , 2012, Inorganic chemistry.
[45] S. Grimme,et al. Performance of diffusion Monte Carlo for the first dissociation energies of transition metal carbonyls. , 2005, The Journal of chemical physics.
[46] Thomas F. Miller,et al. Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO2 Reduction , 2018, ACS central science.
[47] Frederick R. Manby,et al. A Simple, Exact Density-Functional-Theory Embedding Scheme , 2012, Journal of chemical theory and computation.
[48] Tomasz A Wesolowski,et al. Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure. , 2015, Chemical reviews.
[49] Dhabih V. Chulhai,et al. Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems. , 2018, Journal of Chemical Theory and Computation.
[50] J. Savéant,et al. 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. , 2014, Journal of the American Chemical Society.
[51] O. Roncero,et al. An inversion technique for the calculation of embedding potentials. , 2008, The Journal of chemical physics.
[52] M. Karplus,et al. A combined quantum mechanical and molecular mechanical potential for molecular dynamics simulations , 1990 .
[53] Frederick R Manby,et al. Accurate basis set truncation for wavefunction embedding. , 2013, The Journal of chemical physics.
[54] C. Cramer,et al. Implicit Solvation Models: Equilibria, Structure, Spectra, and Dynamics. , 1999, Chemical reviews.
[55] A. Wasserman,et al. Molecular binding energies from partition density functional theory. , 2011, The Journal of chemical physics.
[56] P. Knowles,et al. A second order multiconfiguration SCF procedure with optimum convergence , 1985 .
[57] V. I. Lebedev,et al. Spherical quadrature formulas exact to orders 25–29 , 1977 .
[58] M. Hoffmann,et al. On the Orthogonality of Orbitals in Subsystem Kohn–Sham Density Functional Theory , 2012 .
[59] I. Mayer. Simple theorems, proofs, and derivations in quantum chemistry , 2003 .
[60] Frederick R Manby,et al. Accurate and systematically improvable density functional theory embedding for correlated wavefunctions. , 2014, The Journal of chemical physics.
[61] A. Masunov,et al. Potential energy curves and electronic structure of 3d transition metal hydrides and their cations. , 2008, The Journal of chemical physics.
[62] Garnet Kin-Lic Chan,et al. Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory. , 2012, Journal of chemical theory and computation.
[63] Hans-Joachim Werner,et al. Correlation regions within a localized molecular orbital approach. , 2008, The Journal of chemical physics.
[64] Florian Weigend,et al. Hartree–Fock exchange fitting basis sets for H to Rn † , 2008, J. Comput. Chem..
[65] Frederick R Manby,et al. Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set. , 2015, The Journal of chemical physics.
[66] Nathan J. DeYonker,et al. Multireference Character for 3d Transition-Metal-Containing Molecules. , 2012, Journal of chemical theory and computation.
[67] Frederick R Manby,et al. Exact nonadditive kinetic potentials for embedded density functional theory. , 2010, The Journal of chemical physics.
[68] S. Patchkovskii,et al. Improving ``difficult'' reaction barriers with self-interaction corrected density functional theory , 2002 .
[69] B. Roos,et al. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach , 1980 .
[70] S. H. Vosko,et al. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .
[71] K. Doll,et al. CO adsorption on the Cu(1 1 1) surface: A density functional study , 2006 .
[72] Kieron Burke,et al. Partition Density Functional Theory , 2009, 0901.0942.
[73] Proton-coupled electron transfer in the electrocatalysis of CO2 reduction: prediction of sequential vs. concerted pathways using DFT† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c6sc02984a Click here for additional data file. , 2016, Chemical science.
[74] J. Perdew,et al. Rethinking CO adsorption on transition-metal surfaces: Effect of density-driven self-interaction errors , 2018, Physical Review B.
[75] Jing Shen,et al. DFT Study on the Mechanism of the Electrochemical Reduction of CO2 Catalyzed by Cobalt Porphyrins , 2016 .
[76] G. Kresse,et al. Embedding for bulk systems using localized atomic orbitals. , 2017, The Journal of chemical physics.
[77] Peter Pulay,et al. The unrestricted natural orbital–complete active space (UNO–CAS) method: An inexpensive alternative to the complete active space–self‐consistent‐field (CAS–SCF) method , 1989 .
[78] M. Levitt,et al. Theoretical studies of enzymic reactions: dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme. , 1976, Journal of molecular biology.
[79] R. Parr,et al. Erratum: On the Pi‐Electron Approximation and Its Possible Refinement , 1956 .
[80] Markus Reiher,et al. Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes. , 2017, Chimia.
[81] Marcella Iannuzzi,et al. Density functional embedding for molecular systems , 2006 .
[82] J. Kessler,et al. Chemisorption of CO on differently prepared Cu(111) surfaces , 1977 .
[83] Kristian Sommer Thygesen,et al. Electrochemical CO2 and CO reduction on metal-functionalized porphyrin-like graphene , 2013 .
[84] M. Born. Volumen und Hydratationswärme der Ionen , 1920 .
[85] B. Brunschwig,et al. Carbon dioxide activation by cobalt macrocycles: evidence of hydrogen bonding between bound CO2 and the macrocycle in solution , 1993 .
[86] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[87] Frederick R. Manby,et al. Fast Hartree–Fock theory using local density fitting approximations , 2004 .
[88] N. Sai,et al. Cobalt-porphyrin catalyzed electrochemical reduction of carbon dioxide in water. 2. Mechanism from first principles. , 2010, The journal of physical chemistry. A.
[89] Benjamin G. Janesko,et al. When Hartree-Fock exchange admixture lowers DFT-predicted barrier heights: Natural bond orbital analyses and implications for catalysis. , 2018, The Journal of chemical physics.
[90] P. Knowles,et al. An efficient second-order MC SCF method for long configuration expansions , 1985 .
[91] Frank Neese,et al. Automatic active space selection for the similarity transformed equations of motion coupled cluster method. , 2017, The Journal of chemical physics.
[92] Samuel Fux,et al. Accurate frozen-density embedding potentials as a first step towards a subsystem description of covalent bonds. , 2010, The Journal of chemical physics.
[93] Christoph R. Jacob,et al. Quantum-chemical embedding methods for treating local electronic excitations in complex chemical systems , 2012 .
[94] Hans-Joachim Werner,et al. Calculation of smooth potential energy surfaces using local electron correlation methods. , 2006, The Journal of chemical physics.
[95] J. Tomasi,et al. Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects , 1981 .
[96] D. Cheng,et al. Computational approaches to the chemical conversion of carbon dioxide. , 2013, ChemSusChem.
[97] Timothy J. Lee. Comparison of the T1 and D1 diagnostics for electronic structure theory: a new definition for the open-shell D1 diagnostic , 2003 .
[98] Thomas F. Miller,et al. Breaking the Correlation between Energy Costs and Kinetic Barriers in Hydrogen Evolution via a Cobalt Pyridine-Diimine-Dioxime Catalyst , 2016 .
[99] Cortona,et al. Self-consistently determined properties of solids without band-structure calculations. , 1991, Physical review. B, Condensed matter.
[100] K. Rieder,et al. The evolution of CO adsorption on Cu(111) as studied with bare and CO-functionalized scanning tunneling tips , 1999 .
[101] J E Inglesfield,et al. A method of embedding , 1981 .
[102] P. Knowles,et al. An efficient internally contracted multiconfiguration–reference configuration interaction method , 1988 .
[103] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[104] M. Frisch,et al. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields , 1994 .
[105] Alán Aspuru-Guzik,et al. Advances in molecular quantum chemistry contained in the Q-Chem 4 program package , 2014, Molecular Physics.
[106] C. Wöll,et al. Determination of Site Specific Adsorption Energies of CO on Copper , 2001 .
[107] Paul M Zimmerman,et al. Efficient exploration of reaction paths via a freezing string method. , 2011, The Journal of chemical physics.