UB Paderborn / Katalog / Suche / in CDI

Beerkan estimation of soil transfer parameters through infiltration experiments--BEST

Soil Science Society of America journal, 2006-03, Vol.70 (2), p.521-532

2006

Volltextzugriff (PDF)

A natural orbital functional for multiconfigurational states

The Journal of chemical physics, 2011-04, Vol.134 (16), p.164102-164102-6

2011

Volltextzugriff (PDF)

Iterative diagonalization for orbital optimization in natural orbital functional theory

Journal of computational chemistry, 2009-10, Vol.30 (13), p.2078-2086

2009

Volltextzugriff (PDF)

Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2011-06, Vol.115 (24), p.6717-6723

2011

Volltextzugriff (PDF)

Electron-Pair Distribution in Chemical Bond Formation

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-02, Vol.122 (7), p.1916-1923

2018

Volltextzugriff (PDF)

Communication: The role of the positivity N-representability conditions in natural orbital functional theory

The Journal of chemical physics, 2010-09, Vol.133 (11), p.111101-111101

2010

Volltextzugriff (PDF)

The natural orbital functional theory of the bonding in Cr2, Mo2 and W2

Physical chemistry chemical physics : PCCP, 2013-02, Vol.15 (6), p.2055-2062

2013

Volltextzugriff (PDF)

Aluminum speciation in biological environments. The deprotonation of free and aluminum bound citrate in aqueous solution

Physical chemistry chemical physics : PCCP, 2012-09, Vol.14 (36), p.12465-12475

2012

Volltextzugriff (PDF)

Communications: Accurate description of atoms and molecules by natural orbital functional theory

The Journal of chemical physics, 2010-01, Vol.132 (3), p.031103-031103

2010

Volltextzugriff (PDF)

Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations

Physical chemistry chemical physics : PCCP, 2013-01, Vol.15 (4), p.1148-1153

2013

Volltextzugriff (PDF)

Molecular Dynamics Simulations of Iron- and Aluminum-Loaded Serum Transferrin: Protonation of Tyr188 Is Necessary To Prompt Metal Release

Biochemistry (Easton), 2012-09, Vol.51 (35), p.7017-7027

2012

Volltextzugriff (PDF)

Aluminum Interaction with Glutamate and α‑Ketoglutarate: A Computational Study

The journal of physical chemistry. B, 2014-06, Vol.118 (24), p.6680-6686

2014

Volltextzugriff (PDF)

Homolytic molecular dissociation in natural orbital functional theory

Physical chemistry chemical physics : PCCP, 2011-01, Vol.13 (45), p.2129-2135

2011

Volltextzugriff (PDF)

DYNAMICS OF CHANGES OF IRRIGATED CROPLANDS IN THE STATE OF GUANAJUATO, MEXICO

International archives of the photogrammetry, remote sensing and spatial information sciences., 2023, Vol.XLVIII-1/W2-2023, p.483-489

2023

Volltextzugriff (PDF)

Dispersion interactions within the Piris natural orbital functional theory: The helium dimer

The Journal of chemical physics, 2007-06, Vol.126 (21), p.214103-214103-5

2007

Volltextzugriff (PDF)

Performance of PNOF3 for reactivity studies: X[BO] and X[CN] isomerization reactions (X = H, Li) as a case study

Physical chemistry chemical physics : PCCP, 2010-01, Vol.12 (40), p.12931-12934

2010

Volltextzugriff (PDF)

The trans Effect in Palladium Phosphine Sulfonate Complexes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-10, Vol.121 (40), p.7709-7716

2017

Volltextzugriff (PDF)

Ab Initio Study of Microsolvated Al3+−Aromatic Amino Acid Complexes

The journal of physical chemistry. B, 2010-07, Vol.114 (27), p.9017-9022

2010

Volltextzugriff (PDF)

A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]

Physical chemistry chemical physics : PCCP, 2012-07, Vol.14 (26), p.9306-9310

2012

Volltextzugriff (PDF)

Pro-oxidant activity of aluminum: Promoting the Fenton reaction by reducing Fe(III) to Fe(II)

Journal of inorganic biochemistry, 2012-12, Vol.117, p.118-123

2012

Volltextzugriff (PDF)

Spin conserving natural orbital functional theory

The Journal of chemical physics, 2009-07, Vol.131 (2), p.021102-021102-4

2009

Volltextzugriff (PDF)

Numerical evaluation of a set of analytical infiltration equations

Water resources research, 2009, Vol.45 (12), p.n/a

2009

Volltextzugriff (PDF)

Exact exchange–correlation functional for the infinitely stretched hydrogen molecule

Theoretical chemistry accounts, 2016-09, Vol.135 (9), p.1-4, Article 226

2016

Volltextzugriff (PDF)

New Solids Based on B12N12 Fullerenes

Journal of physical chemistry. C, 2007-09, Vol.111 (36), p.13354-13360

2007

Volltextzugriff (PDF)

Assessment of Approximate Density Functional Methods for the Study of the Interactions of Al(III) with Aromatic Amino Acids

Journal of chemical theory and computation, 2007-09, Vol.3 (5), p.1830-1836

2007

Volltextzugriff (PDF)

Menü

Weitere Dienste

Einstellungen

Beerkan estimation of soil transfer parameters through infiltration experiments--BEST

A natural orbital functional for multiconfigurational states

Iterative diagonalization for orbital optimization in natural orbital functional theory

Pro-oxidant Activity of Aluminum: Stabilization of the Aluminum Superoxide Radical Ion

Electron-Pair Distribution in Chemical Bond Formation

Communication: The role of the positivity N-representability conditions in natural orbital functional theory

The natural orbital functional theory of the bonding in Cr2, Mo2 and W2

Aluminum speciation in biological environments. The deprotonation of free and aluminum bound citrate in aqueous solution

Communications: Accurate description of atoms and molecules by natural orbital functional theory

Quantum chemical study of the catalytic activation of methane by copper oxide and copper hydroxide cations

Molecular Dynamics Simulations of Iron- and Aluminum-Loaded Serum Transferrin: Protonation of Tyr188 Is Necessary To Prompt Metal Release

Aluminum Interaction with Glutamate and α‑Ketoglutarate: A Computational Study

Homolytic molecular dissociation in natural orbital functional theory

DYNAMICS OF CHANGES OF IRRIGATED CROPLANDS IN THE STATE OF GUANAJUATO, MEXICO

Dispersion interactions within the Piris natural orbital functional theory: The helium dimer

Performance of PNOF3 for reactivity studies: X[BO] and X[CN] isomerization reactions (X = H, Li) as a case study

The trans Effect in Palladium Phosphine Sulfonate Complexes

Ab Initio Study of Microsolvated Al3+−Aromatic Amino Acid Complexes

A computational study on the intriguing mechanisms of the gas-phase thermal activation of methane by bare [Ni(H)(OH)]

Pro-oxidant activity of aluminum: Promoting the Fenton reaction by reducing Fe(III) to Fe(II)

Spin conserving natural orbital functional theory

Numerical evaluation of a set of analytical infiltration equations

Exact exchange–correlation functional for the infinitely stretched hydrogen molecule

New Solids Based on B12N12 Fullerenes

Assessment of Approximate Density Functional Methods for the Study of the Interactions of Al(III) with Aromatic Amino Acids

Suchergebnisse filtern