(Q37037306)

17 August 2017

1 reference

title

Energy decomposition analysis based on a block-localized wavefunction and multistate density functional theory (English)

1 reference

density functional theory

17 August 2017

1 reference

Yirong Mo

1

1 reference

17 August 2017

Peng Bao

series ordinal

2

1 reference

17 August 2017

Jiali Gao

series ordinal

3

1 reference

17 August 2017

language of work or name

English

0 references

publication date

2 March 2011

1 reference

17 August 2017

16

1 reference

Physical Chemistry Chemical Physics

inferred from page(s)

published in

1 reference

17 August 2017

13

1 reference

17 August 2017

15

1 reference

17 August 2017

6760-6775

1 reference

Generalized X-Pol Theory and Charge Delocalization States.

17 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Development of a Polarizable Force Field Using Multiple Fluctuating Charges per Atom

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Polarizable molecular dynamics simulation of Zn(II) in water using the AMOEBA force field

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Computational Design of an Enzyme Catalyst for a Stereoselective Bimolecular Diels-Alder Reaction

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Computational mutation scanning and drug resistance mechanisms of HIV-1 protease inhibitors

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

X-Pol Potential: An Electronic Structure-Based Force Field for Molecular Dynamics Simulation of a Solvated Protein in Water

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Block-Localized Density Functional Theory (BLDFT), Diabatic Coupling, and Their Use in Valence Bond Theory for Representing Reactive Potential Energy Surfaces

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Polarizable Simulations with Second order Interaction Model - force field and software for fast polarizable calculations: Parameters for small model systems and free energy calculations

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

An Effective Hamiltonian Molecular Orbital-Valence Bond (MOVB) Approach for Chemical Reactions Applied to the Nucleophilic Substitution Reaction of Hydrosulfide Ion and Chloromethane

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Perspective on Diabatic Models of Chemical Reactivity as Illustrated by the Gas-Phase S(N)2 Reaction of Acetate Ion with 1,2-Dichloroethane

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

The Design of a Next Generation Force Field: The X-POL Potential

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Catalytic mechanism and performance of computationally designed enzymes for Kemp elimination

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

On the construction of diabatic and adiabatic potential energy surfaces based on ab initio valence bond theory

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

De novo computational design of retro-aldol enzymes

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

A survey of recent developments in ab initio valence bond theory

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

The many roles of computation in drug discovery

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Principles of docking: An overview of search algorithms and a guide to scoring functions

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

The Cationminus signpi Interaction

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Enzyme-like proteins by computational design

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Dihydrogen bonding: structures, energetics, and dynamics

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Generalized Gradient Approximation Made Simple

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Is polarization important in cation-pi interactions?

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Cation-pi interactions in aromatics of biological and medicinal interest: electrostatic potential surfaces as a useful qualitative guide

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Cation-pi interactions in chemistry and biology: a new view of benzene, Phe, Tyr, and Trp

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

A mechanism for ion selectivity in potassium channels: computational studies of cation-pi interactions

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Isolation and characterization of the gene encoding 2,3-oxidosqualene-lanosterol cyclase from Saccharomyces cerevisiae

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Low-barrier hydrogen bonds and enzymic catalysis

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Do salt bridges stabilize proteins? A continuum electrostatic analysis.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Are buried salt bridges important for protein stability and conformational specificity?

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

A low-barrier hydrogen bond in the catalytic triad of serine proteases

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Contributions of engineered surface salt bridges to the stability of T4 lysozyme determined by directed mutagenesis

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Atomic Structure of Acetylcholinesterase from Torpedo californica : A Prototypic Acetylcholine-Binding Protein

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

A priori evaluation of aqueous polarization effects through Monte Carlo QM-MM simulations.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Computational evidence that hyperconjugative interactions are not responsible for the anomeric effect

27 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Single-molecule pulling simulations can discern active from inactive enzyme inhibitors

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Polarizable force field development and molecular dynamics simulations of ionic liquids.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Density functional theory based screening of ternary alkali-transition metal borohydrides: a computational material design project.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

The resonance energy of benzene: a revisit

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

An efficient algorithm for energy gradients and orbital optimization in valence bond theory

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Toward understanding the nature of internal rotation barriers with a new energy partition scheme: ethane and n-butane

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitals

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Block-localized wavefunction (BLW) method at the density functional theory (DFT) level.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Red-, blue-, or no-shift in hydrogen bonds: a unified explanation.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Theoretical analysis of the rotational barrier of ethane.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Semiempirical GGA-type density functional constructed with a long-range dispersion correction.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Polarization and charge-transfer effects in aqueous solution via ab initio QM/MM simulations

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

An energetic measure of aromaticity and antiaromaticity based on the Pauling-Wheland resonance energies

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (M(p+) = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+).

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

A CSOV study of the difference between HF and DFT intermolecular interaction energy values: the importance of the charge transfer contribution

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

XMVB: a program for ab initio nonorthogonal valence bond computations

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Energy decomposition analysis of the chemical bond in main group and transition metal compounds

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Kinase inhibitors and the case for CH...O hydrogen bonds in protein-ligand binding

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

On the physical origin of blue-shifted hydrogen bonds.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Cation-pi interactions: an energy decomposition analysis and its implication in delta-opioid receptor-ligand binding

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

Blue-Shifting Hydrogen Bonds.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

The nature of improper, blue-shifting hydrogen bonding verified experimentally.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

The low barrier hydrogen bond in enzymatic catalysis.

4 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3719994

The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors

4 September 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

The Case for Steric Repulsion Causing the Staggered Conformation of Ethane

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

THE ATOM AND THE MOLECULE

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

The electronic structure of the benzene molecule

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

Self-Consistent Equations Including Exchange and Correlation Effects

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

General atomic and molecular electronic structure system

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

Covalency of the Hydrogen Bond in Ice: A Direct X-Ray Measurement

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

Is the Hydrogen Bond in Water Dimer and Ice Covalent?

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

The nature of solid-state N-H triplebondO/O-H triplebond N tautomeric competition in resonant systems. Intramolecular proton transfer in low-barrier hydrogen bonds formed by the triplebond O=C-C=N-NH triple bond --> <-- triplebond HO-C=C-N=N tripleb

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

Biomimetic catalysis of SN2 reactions through cation-.pi. interactions. The role of polarizability in catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

Cation−π Interactions in Simple Aromatics: Electrostatics Provide a Predictive Tool

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

Natural population analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

Microwave Spectroscopy in the Region from Two to Three Millimeters

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

Principles of docking: An overview of search algorithms and a guide to scoring functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

Design of Density Functionals by Combining the Method of Constraint Satisfaction with Parametrization for Thermochemistry, Thermochemical Kinetics, and Noncovalent Interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

On Binding Forces between Aromatic Ring and Quaternary Ammonium Compound

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

Valence shell charge concentrations and the Dewar–Chatt–Duncanson bonding model

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

Determination of Electrostatic Parameters for a Polarizable Force Field Based on the Classical Drude Oscillator

21 January 2018

1 reference

https://api.crossref.org/works/10.1039%2FC0CP02206C

The nature of the bonding in transition-metal compounds

21 January 2018

1 reference

12 December 2020

Covalent versus Electrostatic Nature of the Strong Hydrogen Bond: Discrimination among Single, Double, and Asymmetric Single-Well Hydrogen Bonds by Variable-Temperature X-ray Crystallographic Methods in β-Diketone Enol RAHB Systems

1 reference

12 December 2020

Atom-bond electronegativity equalization method fused into molecular mechanics. I. A seven-site fluctuating charge and flexible body water potential function for water clusters

1 reference

12 December 2020

The nature of the chemical bond revisited: an energy-partitioning analysis of nonpolar bonds

1 reference

12 December 2020

Natural energy decomposition analysis: extension to density functional methods and analysis of cooperative effects in water clusters

1 reference

12 December 2020

A challenge to chemical intuition: donor-acceptor interactions in H3B-L and H2B+-L (L=CO; EC5H5, E=N-Bi)

1 reference

12 December 2020

How short can the H...H intermolecular contact be? New findings that reveal the covalent nature of extremely strong interactions

1 reference

12 December 2020

Dimers of formic acid, acetic acid, formamide and pyrrole-2-carboxylic acid: an ab initio study

1 reference

12 December 2020

Probing the nature of hydrogen bonds in DNA base pairs

1 reference

12 December 2020

Bond electron pair: its relevance and analysis from the quantum chemistry point of view

1 reference

12 December 2020

How resonance assists hydrogen bonding interactions: an energy decomposition analysis

1 reference

12 December 2020

Lone pair-aromatic interactions: to stabilize or not to stabilize

1 reference

12 December 2020

Bond orbitals from chemical valence theory

1 reference

12 December 2020

A Combined Charge and Energy Decomposition Scheme for Bond Analysis

1 reference

12 December 2020

Fragment-Localized Kohn-Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis

1 reference

12 December 2020

A Molecular Energy Decomposition Scheme for Atoms in Molecules

1 reference

12 December 2020

Equilibrium Geometries of Noncovalently Bound Intermolecular Complexes Derived from Subsystem Formulation of Density Functional Theory

1 reference

12 December 2020

Nonclassical Metal Carbonyls: Appropriate Definitions with a Theoretical Justification

1 reference

12 December 2020

Identifiers

DOI

10.1039/C0CP02206C

1 reference

17 August 2017

1 reference

17 August 2017

PubMed publication ID

21369567

1 reference