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。Modern physical methods for the molecular design of single-molecule magnets
Valentin V. Novikov et al.
RUSSIAN CHEMICAL REVIEWS (2021)
Interatomic exchange-correlation interaction energy from a measure ofquantum theory of atoms in moleculestopological bonding: A diatomic case
Aleksei A. Anisimov et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2020)
Why Bond Critical Points Are Not Bond Critical Points
Shant Shahbazian
CHEMISTRY-A EUROPEAN JOURNAL (2018)
Revisiting the foundations of the quantum theory of atoms in molecules: Some open problems
Shant Shahbazian
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2018)
Estimations of energy of noncovalent bonding from integrals over interatomic zero-flux surfaces: Correlation trends and beyond
Anna Romanova et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2018)
QTAIM and NCI analysis of intermolecular interactions in steroid ligands binding a cytochrome P450 enzyme - Beyond the most obvious interactions
Caio L. Firme et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2017)
Toward a Rigorous Definition of a Strength of Any Interaction Between Bader's Atomic Basins
Ivan V. Ananyev et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2017)
How Reliable Are Intermolecular Interaction Energies Estimated from Topological Analysis of Experimental Electron Densities?
Mark A. Spackman
CRYSTAL GROWTH & DESIGN (2015)
Energetics of non-covalent interactions from electron and energy density distributions
Gabriele Saleh et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2015)
Interplay between non-covalent interactions in complexes and crystals with halogen bonds
E. V. Bartashevich et al.
RUSSIAN CHEMICAL REVIEWS (2014)
Characterizing the multiple non-covalent interactions in N, S-heterocycles-diiodine complexes with focus on halogen bonding
E. V. Bartashevich et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2014)
From Coordination Polyhedra to Molecular Environment and Back Interplay between Coordinate and Hydrogen Bonds in Two Polymorphs of a Cobalt Complex
Ivan V. Ananyev et al.
EUROPEAN JOURNAL OF INORGANIC CHEMISTRY (2013)
Non-covalent interactions - QTAIM and NBO analysis
Sawomir J. Grabowski
JOURNAL OF MOLECULAR MODELING (2013)
Identification of the Strongest Bonds in Chemistry
Robert Kalescky et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
From Loose to Dense Crystalline Phases of Calcium Carbonate through Repulsive Interactions: An Experimental Charge-Density Study
Yulia V. Nelyubina et al.
CHEMISTRY-A EUROPEAN JOURNAL (2012)
Relating normal vibrational modes to local vibrational modes with the help of an adiabatic connection scheme
Wenli Zou et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
The Mathematical Soundness and the Physical Content of the Subsystem Variational Procedure of the QTAIM
Shant Shahbazian
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2011)
Effect of the Damping Function in Dispersion Corrected Density Functional Theory
Stefan Grimme et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
Stefan Grimme et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
How Ambiguous Is the Local Kinetic Energy?
James S. M. Anderson et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Charge transfer and hydrogen bond energy in glycinium salts
K. A. Lyssenko et al.
RUSSIAN CHEMICAL BULLETIN (2009)
Role of Inner- and Outer-Sphere Bonding in the Sensitization of EuIII-Luminescence Deciphered by Combined Analysis of Experimental Electron Density Distribution Function and Photophysical Data
Lada N. Puntus et al.
INORGANIC CHEMISTRY (2008)
Estimation of Dissociation Energy in Donor-Acceptor Complex AuCl•PPh3 via Topological Analysis of the Experimental Electron Density Distribution Function
Alexandra O. Borissova et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2008)
Bond paths as privileged exchange channels
A. Martin Pendas et al.
CHEMISTRY-A EUROPEAN JOURNAL (2007)
Carboranes: chemical concepts derived from the AIM study of the experimental and theoretical electron density distribution functions
I. V. Glukhov et al.
FARADAY DISCUSSIONS (2007)
Estimation of the barrier to rotation of benzene in the (η6-C6H6)2Cr crystal via topological analysis of the electron density distribution function
Konstantin A. Lyssenko et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2006)
Interacting quantum atoms:: A correlated energy decomposition scheme based on the Quantum Theory of Atoms in Molecules
MA Blanco et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)
Long-awaited polymorphic modification of triphenyl phosphite
DG Golovanov et al.
CRYSTENGCOMM (2005)
The role of intermolecular H•••H and C•••H interactions in the ordering of [2.2]paracyclophane at 100 K:: estimation of the sublimation energy from the experimental electron density function
KA Lyssenko et al.
MENDELEEV COMMUNICATIONS (2005)
Nature of weak inter- and intramolecular contacts in crystals 2.: Character of electron delocalization and the nature of X-H...H-X (X = C, B) contacts in the crystal of 1-phenyl-o-carborane
IV Glukhov et al.
RUSSIAN CHEMICAL BULLETIN (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)
Fundamental properties and nature of CH••O interactions in crystals on the basis of experimental and theoretical charge densities.: The case of 3,4-bis(dimethylamino)-3-cyclobutene-1,2-dione (DMACB) crystal
C Gatti et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2002)
Some thoughts about bond energies, bond lengths, and force constants
D Cremer et al.
JOURNAL OF MOLECULAR MODELING (2000)
分享论文
