(Q36843891)

16 August 2017

Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state (English)

1 reference

16 August 2017

3

Marcus Elstner

1 reference

16 August 2017

Hao Hu

1

1 reference

16 August 2017

Zhenyu Lu

series ordinal

2

1 reference

16 August 2017

Jan Hermans

series ordinal

4

1 reference

16 August 2017

Weitao Yang

series ordinal

5

1 reference

16 August 2017

language of work or name

English

0 references

publication date

3 May 2007

1 reference

Journal of Physical Chemistry A

16 August 2017

1 reference

16 August 2017

111

1 reference

16 August 2017

26

1 reference

16 August 2017

5685-5691

1 reference

Quantum mechanics simulation of protein dynamics on long timescale.

16 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2518942

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=2518942

Direct calculation of electron density in density-functional 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=2518942

Development of effective quantum mechanical/molecular mechanical (QM/MM) methods for complex biological processes

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2518942

Towards an assessment of the accuracy of density functional theory for first principles simulations of water. II.

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2518942

Modeling zinc in biomolecules with the self consistent charge-density functional tight binding (SCC-DFTB) method: applications to structural and energetic analysis

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2518942

Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine "dipeptides" (Ace-Ala-Nme and Ace-Gly-Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2518942

Quantifying hydrogen bond cooperativity in water: VRT spectroscopy of the water tetramer.

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2518942

Charge-on-spring polarizable water models revisited: From water clusters to liquid water to ice

5 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2518942

Water-cluster distribution with respect to pressure and temperature in the gas phase

4 December 2018

1 reference

12 December 2020

A theoretical study of water clusters: the relation between hydrogen-bond topology and interaction energy from quantum-chemical computations for clusters with up to 22 molecules

1 reference

12 December 2020

Global search for minimum energy (H2O)n clusters, n = 3-5

1 reference

12 December 2020

Hydrogen bonding in phenol, water, and phenol-water clusters

1 reference

12 December 2020

Dual-topology/dual-coordinate free-energy simulation using QM/MM force field

1 reference

12 December 2020

High-level ab initio calculations for the four low-lying families of minima of (H2O)20. I. Estimates of MP2/CBS binding energies and comparison with empirical potentials

1 reference

12 December 2020

Identifiers

DOI

10.1021/JP070308D

1 reference

16 August 2017

1 reference

16 August 2017

PubMed publication ID

17474727

1 reference