Water clusters to nanodrops: a tight-binding density functional study

Pere Miró; Christopher J. Cramer

doi:10.1039/c2cp43305b

Water clusters to nanodrops: a tight-binding density functional study

Physical Chemistry Chemical Physics ◽

10.1039/c2cp43305b ◽

2013 ◽

Vol 15 (6) ◽

pp. 1837-1843 ◽

Cited By ~ 21

Author(s):

Pere Miró ◽

Christopher J. Cramer

Keyword(s):

Density Functional ◽

Water Clusters ◽

Tight Binding ◽

Functional Study ◽

Density Functional Study

Download Full-text

van der Waals density functional study of energetic, structural, and vibrational properties of small water clusters and iceIh

Physical Review B ◽

10.1103/physrevb.84.045116 ◽

2011 ◽

Vol 84 (4) ◽

Cited By ~ 40

Author(s):

Brian Kolb ◽

T. Thonhauser

Keyword(s):

Density Functional ◽

Water Clusters ◽

Van Der Waals ◽

Functional Study ◽

Vibrational Properties ◽

Density Functional Study ◽

Small Water

Download Full-text

Density-functional study of hydration of ammonium in water clusters

The Journal of Chemical Physics ◽

10.1063/1.478360 ◽

1999 ◽

Vol 110 (10) ◽

pp. 4734-4736 ◽

Cited By ~ 24

Author(s):

Filippo Brugé ◽

Marco Bernasconi ◽

Michele Parrinello

Keyword(s):

Density Functional ◽

Water Clusters ◽

Functional Study ◽

Density Functional Study

Download Full-text

An ab initio and density functional study of microsolvation of carbon dioxide in water clusters and formation of carbonic acid

Theoretical Chemistry Accounts ◽

10.1007/s00214-005-0660-1 ◽

2005 ◽

Vol 114 (1-3) ◽

pp. 189-199 ◽

Cited By ~ 20

Author(s):

N.R. Jena ◽

P.C. Mishra

Keyword(s):

Carbon Dioxide ◽

Ab Initio ◽

Density Functional ◽

Carbonic Acid ◽

Water Clusters ◽

Functional Study ◽

Density Functional Study

Download Full-text

Interaction of alanine with small water clusters; Ala–(H2O)n (n=1, 2 and 3): A density functional study

Journal of Molecular Structure THEOCHEM ◽

10.1016/j.theochem.2009.10.015 ◽

2010 ◽

Vol 940 (1-3) ◽

pp. 95-102 ◽

Cited By ~ 14

Author(s):

Nidhi Vyas ◽

Animesh K. Ojha

Keyword(s):

Density Functional ◽

Water Clusters ◽

Functional Study ◽

Density Functional Study ◽

Small Water

Download Full-text

Density-functional study of hydration of sodium in water clusters

The Journal of Chemical Physics ◽

10.1063/1.477250 ◽

1998 ◽

Vol 109 (16) ◽

pp. 6839-6843 ◽

Cited By ~ 57

Author(s):

Lavanya M. Ramaniah ◽

Marco Bernasconi ◽

Michele Parrinello

Keyword(s):

Density Functional ◽

Water Clusters ◽

Functional Study ◽

Density Functional Study

Download Full-text

Combinedab initio and density functional study of ring chain tautomerism in benzofurazan-1-oxide

Journal of Computational Chemistry ◽

10.1002/jcc.5 ◽

1996 ◽

Vol 17 (16) ◽

pp. 1848-1856 ◽

Cited By ~ 2

Author(s):

Guntram Rauhut

Keyword(s):

Density Functional ◽

Functional Study ◽

Density Functional Study

Download Full-text

Density Functional Study of the First-Row Transition-Metal Monoxides*

Zeitschrift für Physikalische Chemie ◽

10.1524/zpch.1996.1.1.039 ◽

1996 ◽

Vol 1 (1) ◽

pp. 39-49

Author(s):

J. Piechota ◽

M. Suffczyński

Keyword(s):

Transition Metal ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

Download Full-text

Predicted structures and electronic properties of gallium-indium clusters GamInn–m (n = 4, 6, 8 and m < n): A density functional study

Журнал структурной химии ◽

10.26902/jsc20180501 ◽

2018 ◽

Vol 59 (5) ◽

Keyword(s):

Electronic Properties ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

Download Full-text

Electronic structure of oxide, peroxide, and superoxide clusters of the 3d elements: A comparative density functional study

The Journal of Chemical Physics ◽

10.1063/1.2831583 ◽

2008 ◽

Vol 128 (9) ◽

pp. 094307 ◽

Cited By ~ 51

Author(s):

Ellie L. Uzunova ◽

Hans Mikosch ◽

Georgi St. Nikolov

Keyword(s):

Electronic Structure ◽

Density Functional ◽

Functional Study ◽

Density Functional Study ◽

3D Elements

Download Full-text

Density functional study of non-isothermal hard sphere fluids

Molecular Physics ◽

10.1080/00268976.2021.1875077 ◽

2021 ◽

pp. e1875077

Author(s):

Wenhan Jia ◽

Isamu Kusaka

Keyword(s):

Hard Sphere ◽

Density Functional ◽

Functional Study ◽

Density Functional Study

Download Full-text