A comparative density functional study of the high-pressure phases of solid ZnX, CdX, and HgX (X = S, Se, and Te): Trends and relativistic effects

ChemInform Abstract: A Density Functional Study of Phosphorus Nitride P3N5: Refined Geometries, Properties, and Relative Stability of α-P3N5 and γ-P3N5 and a Further Possible High-Pressure Phase δ-P3N5 with Kyanite-Type Structure.

ChemInform ◽

10.1002/chin.200241002 ◽

2010 ◽

Vol 33 (41) ◽

pp. no-no

Author(s):

Peter Kroll ◽

Wolfgang Schnick

Keyword(s):

High Pressure ◽

Relative Stability ◽

Density Functional ◽

High Pressure Phase ◽

Type Structure ◽

Functional Study ◽

Pressure Phase

Density functional study of stability of high pressure phases in InP and InAs crystals

physica status solidi (b) ◽

10.1002/pssb.200945382 ◽

2009 ◽

Vol 247 (2) ◽

pp. 273-277 ◽

Cited By ~ 5

Author(s):

I. Lukačević ◽

D. Kirin ◽

P. K. Jha ◽

S. K. Gupta

Keyword(s):

High Pressure ◽

Density Functional ◽

Functional Study ◽

Relativistic Effects on Metal-Ligand Bond Strengths in .pi.-Complexes: Quasi-Relativistic Density Functional Study of M(PH3)2X2 (M = Ni, Pd, Pt; X2 = O2, C2H2, C2H4) and M(CO)4(C2H4) (M = Fe, Ru, Os)

Inorganic Chemistry ◽

10.1021/ic00116a017 ◽

1995 ◽

Vol 34 (12) ◽

pp. 3245-3252 ◽

Cited By ~ 50

Author(s):

Jian Li ◽

Georg Schreckenbach ◽

Tom Ziegler

Keyword(s):

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Relativistic Effects ◽

Functional Study ◽

Bond Strengths ◽

Pi Complexes ◽

Metal Ligand ◽

Ligand Bond

Density Functional Study of N2Activation by Molybdenum(III) Complexes. Unusually Strong Relativistic Effects in 4d Metal Compounds

Organometallics ◽

10.1021/om9607863 ◽

1997 ◽

Vol 16 (5) ◽

pp. 995-1000 ◽

Cited By ~ 38

Author(s):

Konstantin M. Neyman ◽

Vladimir A. Nasluzov ◽

Jutta Hahn ◽

Clark R. Landis ◽

Notker Rösch

Keyword(s):

Density Functional ◽

Relativistic Effects ◽

Functional Study ◽

Metal Compounds ◽

A Density Functional Study of Phosphorus Nitride P3N5: Refined Geometries, Properties, and Relative Stability of α-P3N5 and γ-P3N5 and a Further Possible High-Pressure Phase δ-P3N5 with Kyanite-Type Structure

Chemistry - A European Journal ◽

10.1002/1521-3765(20020802)8:15<3530::aid-chem3530>3.0.co;2-6 ◽

2002 ◽

Vol 8 (15) ◽

pp. 3530 ◽

Cited By ~ 37

Author(s):

Peter Kroll ◽

Wolfgang Schnick

Keyword(s):

High Pressure ◽

Relative Stability ◽

Density Functional ◽

High Pressure Phase ◽

Type Structure ◽

Functional Study ◽

Pressure Phase

High-pressure transitions in bulk mercury: a density functional study

Theoretical Chemistry Accounts ◽

10.1007/s00214-011-1023-8 ◽

2011 ◽

Vol 130 (2-3) ◽

pp. 455-462 ◽

Cited By ~ 11

Author(s):

S. Biering ◽

P. Schwerdtfeger

Keyword(s):

High Pressure ◽

Density Functional ◽

Functional Study ◽

Density functional study of the high-pressure behavior of Ta3N5

Physica B Condensed Matter ◽

10.1016/j.physb.2016.04.035 ◽

2016 ◽

Vol 494 ◽

pp. 7-12 ◽

Cited By ~ 1

Author(s):

Ji-Dong Zhang

Keyword(s):

High Pressure ◽

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Density Functional Study of Calcium Nitride: Refined Geometries and Prediction of High-Pressure Phases

The Journal of Physical Chemistry C ◽

10.1021/jp8077002 ◽

2009 ◽

Vol 113 (7) ◽

pp. 2943-2949 ◽

Cited By ~ 7

Author(s):

S. Rebecca Römer ◽

Wolfgang Schnick ◽

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Keyword(s):

High Pressure ◽

Density Functional ◽

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ChemInform Abstract: Novel High Pressure Phases of β-AlH3: A Density-Functional Study.

ChemInform ◽

10.1002/chin.200901002 ◽

2009 ◽

Vol 40 (1) ◽

Author(s):

P. Vajeeston ◽

P. Ravindran ◽

H. Fjellvaag

Keyword(s):

High Pressure ◽

Density Functional ◽

Functional Study ◽

A density functional study of the high-pressure chemistry of MSiN2(M = Be, Mg, Ca): prediction of high-pressure phases and examination of pressure-induced decomposition

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/21/27/275407 ◽

2009 ◽

Vol 21 (27) ◽

pp. 275407 ◽

Cited By ~ 11

Author(s):

S Rebecca Römer ◽

Peter Kroll ◽

Wolfgang Schnick

Keyword(s):

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Density Functional ◽

Functional Study ◽

Induced Decomposition