What is NBO analysis and how is it useful?
F Weinhold, CR Landis… - International reviews in …, 2016 - Taylor & Francis
Natural bond orbital (NBO) analysis is one of many available options for 'translating'
computational solutions of Schrödinger's wave equation into the familiar language of …
computational solutions of Schrödinger's wave equation into the familiar language of …
Natural bond orbital methods
ED Glendening, CR Landis… - Wiley interdisciplinary …, 2012 - Wiley Online Library
Natural bond orbital (NBO) methods encompass a suite of algorithms that enable
fundamental bonding concepts to be extracted from Hartree‐Fock (HF), Density Functional …
fundamental bonding concepts to be extracted from Hartree‐Fock (HF), Density Functional …
NBO 6.0: Natural bond orbital analysis program
ED Glendening, CR Landis… - Journal of computational …, 2013 - Wiley Online Library
We describe principal features of the newly released version, NBO 6.0, of the natural bond
orbital analysis program, that provides novel “link‐free” interactivity with host electronic …
orbital analysis program, that provides novel “link‐free” interactivity with host electronic …
Probing non-covalent interactions with a second generation energy decomposition analysis using absolutely localized molecular orbitals
An energy decomposition analysis (EDA) separates a calculated interaction energy into as
many interpretable contributions as possible; for instance, permanent and induced …
many interpretable contributions as possible; for instance, permanent and induced …
Fragmentation methods: A route to accurate calculations on large systems
MS Gordon, DG Fedorov, SR Pruitt… - Chemical …, 2012 - ACS Publications
Theoretical chemists have always strived to perform quantum mechanics (QM) calculations
on larger and larger molecules and molecular systems, as well as condensed phase …
on larger and larger molecules and molecular systems, as well as condensed phase …
A combined charge and energy decomposition scheme for bond analysis
MP Mitoraj, A Michalak, T Ziegler - Journal of chemical theory and …, 2009 - ACS Publications
In the present study we have introduced a new scheme for chemical bond analysis by
combining the Extended Transition State (ETS) method [Theor. Chim. Acta 1977, 46, 1] with …
combining the Extended Transition State (ETS) method [Theor. Chim. Acta 1977, 46, 1] with …
Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns
The partitioning of the energy in ab initio quantum mechanical calculations into its chemical
origins (eg, electrostatics, exchange–repulsion, polarization, and charge transfer) is a …
origins (eg, electrostatics, exchange–repulsion, polarization, and charge transfer) is a …
Valence bond theory allows a generalized description of hydrogen bonding
This paper describes the nature of the hydrogen bond (HB), B:---H–A, using valence bond
theory (VBT). Our analysis shows that the most important HB interactions are polarization …
theory (VBT). Our analysis shows that the most important HB interactions are polarization …
Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals
RZ Khaliullin, EA Cobar, RC Lochan… - The Journal of …, 2007 - ACS Publications
An energy decomposition analysis (EDA) method is proposed to isolate physically relevant
components of the total intermolecular interaction energies such as the contribution from …
components of the total intermolecular interaction energies such as the contribution from …
Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach
An energy decomposition scheme based on the block-localized wave function (BLW)
method is proposed. The key of this scheme is the definition and the full optimization of the …
method is proposed. The key of this scheme is the definition and the full optimization of the …