(Q41767488)

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On the potential application of DFT methods in predicting the interaction-induced electric properties of molecular complexes. Molecular H-bonded chains as a case of study

scientific article published on 17 December 2011

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scholarly article

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Europe PubMed Central

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22179307%20AND%20SRC:MED&resulttype=core&format=json

18 January 2020

On the potential application of DFT methods in predicting the interaction-induced electric properties of molecular complexes. Molecular H-bonded chains as a case of study (English)

1 reference

Europe PubMed Central

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22179307%20AND%20SRC:MED&resulttype=core&format=json

18 January 2020

Anna Kaczmarek-Kedziera

2

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Europe PubMed Central

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22179307%20AND%20SRC:MED&resulttype=core&format=json

18 January 2020

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Agnieszka Zawada

1

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22179307%20AND%20SRC:MED&resulttype=core&format=json

18 January 2020

Wojciech Bartkowiak

3

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Europe PubMed Central

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18 January 2020

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17 December 2011

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18 January 2020

Journal of Molecular Modeling

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18 January 2020

18

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18 January 2020

7

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18 January 2020

3073-3086

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Europe PubMed Central

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18 January 2020

https://scigraph.springernature.com/pub.10.1007/s00894-011-1312-0

0 references

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3382286

6 June 2018

Accurate interaction energies at density functional theory level by means of an efficient dispersion correction.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3382286

18 August 2018

Orbital-free embedding applied to the calculation of induced dipole moments in CO2...X (X = He, Ne, Ar, Kr, Xe, Hg) van der Waals complexes.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3382286

18 August 2018

Density-functional thermochemistry. III. The role of exact exchange

1 reference

https://api.crossref.org/works/10.1007%2FS00894-011-1312-0

21 January 2018

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

1 reference

https://api.crossref.org/works/10.1007%2FS00894-011-1312-0

21 January 2018

General atomic and molecular electronic structure system

1 reference

https://api.crossref.org/works/10.1007%2FS00894-011-1312-0

21 January 2018

Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen

1 reference

https://api.crossref.org/works/10.1007%2FS00894-011-1312-0

21 January 2018

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 fun

1 reference

https://api.crossref.org/works/10.1007%2FS00894-011-1312-0

21 January 2018

Benchmark Databases for Nonbonded Interactions and Their Use To Test Density Functional Theory

1 reference

https://api.crossref.org/works/10.1007%2FS00894-011-1312-0

21 January 2018

Density Functionals for Noncovalent Interaction Energies of Biological Importance

1 reference

https://api.crossref.org/works/10.1007%2FS00894-011-1312-0

21 January 2018

Assessment of Conventional Density Functional Schemes for Computing the Dipole Moment and (Hyper)polarizabilities of Push−Pull π-Conjugated Systems†

1 reference

https://api.crossref.org/works/10.1007%2FS00894-011-1312-0

21 January 2018

Large changes of static electric properties induced by hydrogen bonding: an ab initio study of linear HCN oligomers

1 reference

https://pubmed.ncbi.nlm.nih.gov/22179307

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability

1 reference

https://pubmed.ncbi.nlm.nih.gov/22179307

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Confinement effect on p-nitroaniline electronic spectrum and electric properties

1 reference

https://pubmed.ncbi.nlm.nih.gov/22179307

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

High-order correlation effects on dynamic hyperpolarizabilities and their geometric derivatives: a comparison with density functional results

1 reference

https://pubmed.ncbi.nlm.nih.gov/22179307

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Interaction-induced electric properties and cooperative effects in model systems

1 reference

https://pubmed.ncbi.nlm.nih.gov/22179307

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Hyperpolarizabilities of closed-shell atoms and ions in the local-density approximation

1 reference

https://pubmed.ncbi.nlm.nih.gov/22179307

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals

1 reference

https://pubmed.ncbi.nlm.nih.gov/22179307

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Identifiers

10.1007/S00894-011-1312-0

1 reference

Europe PubMed Central

PMC publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22179307%20AND%20SRC:MED&resulttype=core&format=json

18 January 2020

PMC publication ID

1 reference

Europe PubMed Central

PMC publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22179307%20AND%20SRC:MED&resulttype=core&format=json

18 January 2020

PubMed publication ID

1 reference

Europe PubMed Central

PMC publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:22179307%20AND%20SRC:MED&resulttype=core&format=json

18 January 2020

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