Understanding the fundamental role of π/π, σ/σ, and σ/π dispersion interactions in shaping carbon-based materials.
暂无分享,去创建一个
Paul Geerlings | Frank De Proft | Julia Contreras-García | Mercedes Alonso | P. Geerlings | M. Alonso | Tatiana Woller | Francisco J Martín-Martínez | T. Woller | Francisco J. Martín-Martínez | J. Contreras‐García | F. de Proft
[1] Hanno Essén,et al. The characterization of atomic interactions , 1984 .
[2] P. Nachtigall,et al. Investigation of the benzene-dimer potential energy surface: DFT/CCSD(T) correction scheme. , 2008, The Journal of chemical physics.
[3] Stefan Grimme,et al. Effect of the damping function in dispersion corrected density functional theory , 2011, J. Comput. Chem..
[4] Hans-Joachim Werner,et al. Calculation of intermolecular interactions in the benzene dimer using coupled-cluster and local electron correlation methods. , 2006, Physical chemistry chemical physics : PCCP.
[5] Steven E Wheeler,et al. Taking the aromaticity out of aromatic interactions. , 2011, Angewandte Chemie.
[6] S. Grimme,et al. Dispersion-corrected density functional theory for aromatic interactions in complex systems. , 2013, Accounts of chemical research.
[7] Stefan Grimme,et al. Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction , 2006, J. Comput. Chem..
[8] S. Grimme. Gibt es spezielle nicht‐kovalente π‐π‐Stapelwechselwirkungen wirklich? , 2008 .
[9] Peter Pulay,et al. High accuracy benchmark calculations on the benzene dimer potential energy surface , 2007 .
[10] Julia Contreras-García,et al. Revealing noncovalent interactions. , 2010, Journal of the American Chemical Society.
[11] J. V. Lenthe,et al. State of the Art in Counterpoise Theory , 1994 .
[12] J. Leszczynski,et al. Geometries and stabilities of various configurations of benzene dimer: details of novel V-shaped structure revealed , 2009 .
[13] C. David Sherrill,et al. High-Accuracy Quantum Mechanical Studies of π−π Interactions in Benzene Dimers , 2006 .
[14] L. Salonen,et al. Aromatische Ringe in chemischer und biologischer Erkennung: Energien und Strukturen , 2011 .
[15] Y. An,et al. Substituent effects on non-covalent interactions with aromatic rings: insights from computational chemistry. , 2011, Chemphyschem : a European journal of chemical physics and physical chemistry.
[16] D. Truhlar,et al. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals , 2008 .
[17] Yan Zhao,et al. Density Functionals for Noncovalent Interaction Energies of Biological Importance. , 2007, Journal of chemical theory and computation.
[18] C. David Sherrill,et al. Energy component analysis of π interactions. , 2013, Accounts of chemical research.
[19] Kyuho Lee,et al. Higher-accuracy van der Waals density functional , 2010, 1003.5255.
[20] K. Baldridge,et al. Implementation and Performance of DFT-D with Respect to Basis Set and Functional for Study of Dispersion Interactions in Nanoscale Aromatic Hydrocarbons. , 2008, Journal of chemical theory and computation.
[21] Kwang Soo Kim,et al. How Different Are Aromatic π Interactions from Aliphatic π Interactions and Non-π Stacking Interactions? , 2011, Journal of chemical theory and computation.
[22] Steven E Wheeler,et al. Understanding substituent effects in noncovalent interactions involving aromatic rings. , 2013, Accounts of chemical research.
[23] R. Bader. Atoms in molecules , 1990 .
[24] S. Grimme. Density functional theory with London dispersion corrections , 2011 .
[25] M. Dion,et al. van der Waals density functional for general geometries. , 2004, Physical review letters.
[26] E. Baerends,et al. Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry , 2007 .
[27] B. Iverson,et al. Rethinking the term “pi-stacking” , 2012 .
[28] Krzysztof Szalewicz,et al. Potential energy surface for the benzene dimer and perturbational analysis of π-π interactions , 2006 .
[29] S. F. Boys,et al. The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors , 1970 .
[30] P. Schreiner,et al. σ/σ- And π/π-interactions are equally important: multilayered graphanes. , 2011, Journal of the American Chemical Society.
[31] F. Diederich,et al. Aromatic rings in chemical and biological recognition: energetics and structures. , 2011, Angewandte Chemie.
[32] C. David Sherrill,et al. Wavefunction methods for noncovalent interactions , 2012 .
[33] Kevin E. Riley,et al. On the importance and origin of aromatic interactions in chemistry and biodisciplines. , 2013, Accounts of chemical research.
[34] Pavel Hobza,et al. Stabilization and structure calculations for noncovalent interactions in extended molecular systems based on wave function and density functional theories. , 2010, Chemical reviews.
[35] C David Sherrill,et al. An Assessment of Density Functional Methods for Potential Energy Curves of Nonbonded Interactions: The XYG3 and B97-D Approximations. , 2010, Journal of chemical theory and computation.
[36] Jean-Philip Piquemal,et al. NCIPLOT: a program for plotting non-covalent interaction regions. , 2011, Journal of chemical theory and computation.
[37] Pavel Hobza,et al. Accuracy of Several Wave Function and Density Functional Theory Methods for Description of Noncovalent Interaction of Saturated and Unsaturated Hydrocarbon Dimers. , 2012, Journal of chemical theory and computation.
[38] T. H. Dunning. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .
[39] S. Grimme,et al. Density functional theory including dispersion corrections for intermolecular interactions in a large benchmark set of biologically relevant molecules. , 2006, Physical chemistry chemical physics : PCCP.
[40] C. David Sherrill,et al. Highly Accurate Coupled Cluster Potential Energy Curves for the Benzene Dimer: Sandwich, T-Shaped, and Parallel-Displaced Configurations , 2004 .
[41] B. Mishra,et al. Influence of the substituents on the CH...π interaction: benzene-methane complex. , 2013, The journal of physical chemistry. A.
[42] S. Grimme. Do special noncovalent pi-pi stacking interactions really exist? , 2008, Angewandte Chemie.
[43] S. Grimme,et al. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. , 2010, The Journal of chemical physics.
[44] Xiaomin Luo,et al. Non-covalent interactions with aromatic rings: current understanding and implications for rational drug design. , 2013, Current pharmaceutical design.
[45] Peter Pulay,et al. A benchmark comparison of σ/σ and π/π dispersion: the dimers of naphthalene and decalin, and coronene and perhydrocoronene. , 2012, Journal of the American Chemical Society.
[46] Julia Contreras-García,et al. Analysis of hydrogen-bond interaction potentials from the electron density: integration of noncovalent interaction regions. , 2011, The journal of physical chemistry. A.