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。Origin and Nature of Bond Rotation Barriers: A Unified View
Shubin Liu
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Pauli potential and Pauli charge from experimental electron density
Vladimir G. Tsirelson et al.
COMPUTATIONAL AND THEORETICAL CHEMISTRY (2013)
Origin of the cis-Effect: a Density Functional Theory Study of Doubly Substituted Ethylenes
Zhao Dong-Bo et al.
ACTA PHYSICO-CHIMICA SINICA (2013)
Multiwfn: A multifunctional wavefunction analyzer
Tian Lu et al.
JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)
Origin of anomeric effect: A density functional steric analysis
Ying Huang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Fisher Information and Steric Effect: Study of the Internal Rotation Barrier of Ethane
Rodolfo O. Esquivel et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Relation between Fisher measures of information coming from pair distribution functions
A. Nagy et al.
CHEMICAL PHYSICS LETTERS (2010)
The Pauli Potential From the Differential Virial Theorem
A. Nagy
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2010)
Quantifying steric effect with experimental electron density
Vladimir G. Tsirelson et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Density Functional Steric Analysis of Linear and Branched Alkanes
Daniel H. Ess et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Steric, Quantum, and Electrostatic Effects on SN2 Reaction Barriers in Gas Phase
Shubin Liu et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2010)
Shannon information entropy of fractional occupation probability as an electron correlation measure in atoms and molecules
Afshan Mohajeri et al.
CHEMICAL PHYSICS (2009)
Orbital representation of kinetic energy pressure
S. Fakhraee et al.
JOURNAL OF CHEMICAL PHYSICS (2009)
Steric Effect: Partitioning in Atomic and Functional Group Contributions
Miquel Torrent-Sucarrat et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2009)
A grid-based Bader analysis algorithm without lattice bias
W. Tang et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2009)
Conceptual Density Functional Theory and Some Recent Developments
Liu Shu-Bin
ACTA PHYSICO-CHIMICA SINICA (2009)
Use of fisher information in quantum chemistry
Roman F. Nalewajski
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2008)
Exploring the origin of the internal rotational barrier for molecules with one rotatable dihedral angle
Shubin Liu et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Local wave-vector, Shannon and Fisher information
A. Nagy et al.
PHYSICS LETTERS A (2008)
Fisher information and steric effect
A. Nagy
CHEMICAL PHYSICS LETTERS (2007)
Steric effect: A quantitative description from density functional theory
Shubin Liu
JOURNAL OF CHEMICAL PHYSICS (2007)
Quantum similarity study of atomic density functions: Insights from information theory and the role of relativistic effects
A. Borgoo et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Atoms-in-molecules from the stockholder partition of the molecular two-electron distribution
Roman F. Nalewajski et al.
THEORETICAL CHEMISTRY ACCOUNTS (2007)
Approximate scaling properties of the density functional theory Tc for atoms
Shubin Liu et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Information entropies for eigendensities of homogeneous potentials
K. D. Sen et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Fisher information in a two-electron entangled artificial atom
A. Nagy
CHEMICAL PHYSICS LETTERS (2006)
Information theory, the shape function, and the hirshfeld atom
PW Ayers
THEORETICAL CHEMISTRY ACCOUNTS (2006)
Electrophilicity index
Pratim Kumar Chattaraj et al.
CHEMICAL REVIEWS (2006)
The Fisher information of single-particle systems with a central potential
E Romera et al.
CHEMICAL PHYSICS LETTERS (2005)
Characteristic features of Shannon information entropy of confined atoms
KD Sen
JOURNAL OF CHEMICAL PHYSICS (2005)
What is an atom in a molecule?
RG Parr et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2005)
Quantum Similarity of atoms: a numerical Hartree-Fock and information theory approach
A Borgoo et al.
CHEMICAL PHYSICS LETTERS (2004)
The Fisher-Shannon information plane, an electron correlation tool
E Romera et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Conceptual density functional theory
P Geerlings et al.
CHEMICAL REVIEWS (2003)
Information principles in the theory of electronic structure
RF Nalewajski
CHEMICAL PHYSICS LETTERS (2003)
Information theory thermodynamics of molecules and their Hirshfeld fragments
RF Nalewajski et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2001)
Information theory, atoms in molecules, and molecular similarity
RF Nalewajski et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2000)
分享论文
