One‐electron images in real space: Natural adaptive orbitals
暂无分享,去创建一个
Marcos Menéndez | Roberto Álvarez Boto | Evelio Francisco | Ángel Martín Pendás | Á. M. Pendás | E. Francisco | R. Á. Boto | M. Menéndez
[1] Pedro Salvador,et al. Electron sharing indexes at the correlated level. Application to aromaticity calculations. , 2007, Faraday discussions.
[2] K. C. Mundim,et al. Definition of a multicenter bond index , 1990 .
[3] R. Mcweeny,et al. Methods Of Molecular Quantum Mechanics , 1969 .
[4] Clark R. Landis,et al. Valency and Bonding: Contents , 2005 .
[5] R. Ponec,et al. Multicenter bond indices as a new measure of aromaticity in polycyclic aromatic hydrocarbons , 2005 .
[6] J. Cioslowski,et al. Cumulant Expansions of Reduced Densities, Reduced Density Matrices, and Green’s Functions , 2000 .
[7] R. Ponec,et al. Multicenter bonding within the AIM theory , 2001 .
[8] P. Popelier,et al. Domain-averaged exchange-correlation energies as a physical underpinning for chemical graphs. , 2013, Chemphyschem : a European journal of chemical physics and physical chemistry.
[9] Evelio Francisco,et al. EDF: Computing electron number probability distribution functions in real space from molecular wave functions , 2008, Comput. Phys. Commun..
[10] Á. M. Pendás,et al. Charge transfer, chemical potentials, and the nature of functional groups: answers from quantum chemical topology. , 2007, Faraday discussions.
[11] A. Savin,et al. Maximum probability domains in crystals: the rock-salt structure. , 2011, The journal of physical chemistry. A.
[12] F. Feixas,et al. New Approximation to the Third-Order Density. Application to the Calculation of Correlated Multicenter Indices. , 2014, Journal of chemical theory and computation.
[13] Henry S. Rzepa,et al. A response to the critical comments on "One molecule, two atoms, three views, four bonds?". , 2013, Angewandte Chemie.
[14] Mark S. Gordon,et al. General atomic and molecular electronic structure system , 1993, J. Comput. Chem..
[15] E. Francisco,et al. Electron number probability distributions for correlated wave functions. , 2007, The Journal of chemical physics.
[16] P. Surján,et al. Covalent bond orders and atomic valences from correlated wavefunctions , 1999 .
[17] Á. M. Pendás,et al. A hierarchy of chemical bonding indices in real space from reduced density matrices and cumulants , 2013 .
[18] R. Ponec. Electron pairing and chemical bonds. Molecular structure from the analysis of pair densities and related quantities , 1998 .
[19] E. Francisco,et al. On the interpretation of domain averaged Fermi hole analyses of correlated wavefunctions. , 2014, Physical chemistry chemical physics : PCCP.
[20] Á. M. Pendás,et al. Pauling resonant structures in real space through electron number probability distributions. , 2007, The journal of physical chemistry. A.
[21] Axel D. Becke,et al. A Simple Measure of Electron Localization in Atomic and Molecular-Systems , 1990 .
[22] J. Cioslowski. Isopycnic orbital transformations and localization of natural orbitals , 1990 .
[23] R. Bader,et al. Spatial localization of the electronic pair and number distributions in molecules , 1975 .
[24] E. Francisco,et al. An electron number distribution view of chemical bonds in real space. , 2007, Physical chemistry chemical physics : PCCP.
[25] F. Escudero,et al. Atoms in molecules , 1982 .
[26] E. Baerends,et al. The case for steric repulsion causing the staggered conformation of ethane. , 2003, Angewandte Chemie.
[27] Kenneth B. Wiberg,et al. Application of the pople-santry-segal CNDO method to the cyclopropylcarbinyl and cyclobutyl cation and to bicyclobutane , 1968 .
[28] Andreas Savin,et al. Electron probability distribution in AIM and ELF basins , 2003, J. Comput. Chem..
[29] R. Daudel,et al. The Electron Pair in Chemistry , 1974 .
[30] Jerzy Cioslowski,et al. Many-Electron Densities and Reduced Density Matrices , 2012 .
[31] Quantum chemistry: Quadruply bonded carbon. , 2012, Nature chemistry.
[32] Clark R. Landis,et al. Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective , 2005 .
[33] Alexander I Boldyrev,et al. Developing paradigms of chemical bonding: adaptive natural density partitioning. , 2008, Physical chemistry chemical physics : PCCP.
[34] M. Kohout. Bonding indicators from electron pair density functionals. , 2007, Faraday discussions.
[35] P. Hiberty,et al. Quadruple bonding in C2 and analogous eight-valence electron species. , 2012, Nature chemistry.
[36] Xavier Fradera,et al. The calculation of electron localization and delocalization indices at the Hartree–Fock, density functional and post-Hartree–Fock levels of theory , 2002 .
[37] R. Bartlett,et al. Coupled-cluster theory in quantum chemistry , 2007 .
[38] D. L. Cooper,et al. Influence of atoms-in-molecules methods on shared-electron distribution indices and domain-averaged Fermi holes. , 2010, The journal of physical chemistry. A.
[39] R. Ponec. Electron pairing and chemical bonds. Chemical structure, valences and structural similarities from the analysis of the Fermi holes , 1997 .
[40] P. Ziesche. On relations between correlation, fluctuation and localization ☆ , 2000 .
[41] E. Francisco,et al. Spin resolved electron number distribution functions: how spins couple in real space. , 2007, The Journal of chemical physics.
[42] B. Paulus. The method of increments—a wavefunction-based ab initio correlation method for solids , 2006 .
[43] Cesare Pisani,et al. CRYSCOR: a program for the post-Hartree-Fock treatment of periodic systems. , 2012, Physical chemistry chemical physics : PCCP.
[44] Clark R. Landis,et al. Valency and Bonding: Author index , 2005 .
[45] D. L. Cooper,et al. Anatomy of bond formation. Bond length dependence of the extent of electron sharing in chemical bonds from the analysis of domain-averaged Fermi holes , 2007 .