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1

Calculation of 125 Te Chemical Shifts Using Gauge-Including Atomic Orbitals and Density Functional Theory

Ruiz-Morales, Yosadara, Schreckenbach, Georg, Ziegler, Tom

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 209 KB

english, 1997

2

Calculation of the G-Tensor of Electron Paramagnetic Resonance Spectroscopy Using Gauge-Including Atomic Orbitals and Density Functional Theory

Schreckenbach, Georg, Ziegler, Tom

Journal:

Journal of Physical Chemistry A

Year:

1997

Language:

english

File:

PDF, 273 KB

english, 1997

3

Quantum-Chemical Study of the Diffusion of Hg(0, I, II) into the Ice(Ih)

Asaduzzaman, Abu Md., Wang, Feiyue, Schreckenbach, Georg

Journal:

The Journal of Physical Chemistry C

Year:

2012

Language:

english

File:

PDF, 837 KB

english, 2012

4

Molecular Recognition of Hydrophilic Molecules in Water by Combining the Hydrophobic Effect with Hydrogen Bonding

Yao, Huan, Ke, Hua, Zhang, Xiaobin, Pan, San-Jiang, Li, Ming-Shuang, Yang, Liu-Pan, Schreckenbach, Georg, Jiang, Wei

Journal:

Journal of the American Chemical Society

Year:

2018

Language:

english

File:

PDF, 3.27 MB

english, 2018

5

Proton affinities of pertechnetate (TcO 4â ) and perrhenate (ReO 4â )

Jian, Jiwen, Varathan, Elumalai, Cheisson, Thibault, Jian, Tian, Lukens, Wayne W., Davis, Rebecca L., Schelter, Eric J., Schreckenbach, Georg, Gibson, John K.

Journal:

Physical Chemistry Chemical Physics

Year:

2020

File:

PDF, 1.80 MB

2020

6

Interaction potential energy surface between superatoms

Zhang, Qingyue, Gao, Yang, Wang, Rui, Zhu, Yu, Xie, Weiyu, Schreckenbach, Georg, Wang, Zhigang

Journal:

Chemical Communications

Year:

2020

File:

PDF, 1.28 MB

2020

7

Density functional calculations on actinide compounds: Survey of recent progress and application to [UO2X4]2? (X=F, Cl, OH) and AnF6 (An=U, Np, Pu)

Schreckenbach, Georg, Hay, P. Jeffrey, Martin, Richard L.

Journal:

Journal of Computational Chemistry

Year:

1999

Language:

english

File:

PDF, 318 KB

english, 1999

8

The calculation of NMR shielding tensors based on density functional theory and the frozen-core approximation

Georg Schreckenbach, Tom Ziegler

Journal:

International Journal of Quantum Chemistry

Year:

1996

Language:

english

File:

PDF, 1.09 MB

english, 1996

9

Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli-type Hamiltonian. The application to transition metal complexes

Georg Schreckenbach, Tom Ziegler

Journal:

International Journal of Quantum Chemistry

Year:

1997

Language:

english

File:

PDF, 253 KB

english, 1997

10

A Comparative Relativistic DFT and Ab Initio Study on the Structure and Thermodynamics of the Oxofluorides of Uranium(IV), (V) and (VI)

Grigory A. Shamov, Georg Schreckenbach, Thach N. Vo

Journal:

Chemistry - A European Journal

Year:

2007

Language:

english

File:

PDF, 240 KB

english, 2007

11

Binuclear Uranium(VI) Complexes with a “Pacman” Expanded Porphyrin: Computational Evidence for Highly Unusual Bis-Actinyl Structures

Qing-Jiang Pan, Grigory A. Shamov, Georg Schreckenbach

Journal:

Chemistry - A European Journal

Year:

2010

Language:

english

File:

PDF, 314 KB

english, 2010

12

Characterising Lone-Pair Activity of Lead(II) by 207Pb Solid-State NMR Spectroscopy: Coordination Polymers of [N(CN)2]− and [Au(CN)2]− with Terpyridine Ancillary Ligands

Brandon J. Greer, Dr. Vladimir K. Michaelis, Dr. Michael J. Katz, Prof. Daniel B. Leznoff, Prof. Georg Schreckenbach, Prof. Scott Kroeker

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 526 KB

english, 2011

13

Adsorption of Uranyl Species onto the Rutile (110) Surface: A Periodic DFT Study

Qing-Jiang Pan, Samuel O. Odoh, Abu Md. Asaduzzaman, Georg Schreckenbach

Journal:

Chemistry - A European Journal

Year:

2012

Language:

english

File:

PDF, 367 KB

english, 2012

14

Cover Picture: Characterising Lone-Pair Activity of Lead(II) by 207Pb Solid-State NMR Spectroscopy: Coordination Polymers of [N(CN)2]− and [Au(CN)2]− with Terpyridine Ancillary Ligands (Chem. Eur. J. 13/2011)

Brandon J. Greer, Dr. Vladimir K. Michaelis, Dr. Michael J. Katz, Prof. Daniel B. Leznoff, Prof. Georg Schreckenbach, Prof. Scott Kroeker

Journal:

Chemistry - A European Journal

Year:

2011

Language:

english

File:

PDF, 1.13 MB

english, 2011

15

ChemInform Abstract: Effect of Counterions on the Structure and Stability of Aqueous Uranyl(VI) Complexes. A First-Principles Molecular Dynamics Study.

Michael Buehl, Georg Schreckenbach, Nicolas Sieffert, Georges Wipff

Journal:

Year:

2009

Language:

english

File:

PDF, 13 KB

english, 2009

16

NMR quantum computing: applying theoretical methods to designing enhanced systems

Robert C. Mawhinney, Georg Schreckenbach

Journal:

Magnetic Resonance in Chemistry

Year:

2004

Language:

english

File:

PDF, 187 KB

english, 2004

17

QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis

Paul Sherwood, Alex H. de Vries, Martyn F. Guest, Georg Schreckenbach, C.Richard A. Catlow, Samuel A. French, Alexey A. Sokol, Stefan T. Bromley, Walter Thiel, Alex J. Turner, Salomon Billeter, Frank

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2003

Language:

english

File:

PDF, 680 KB

english, 2003

18

Density functional calculations of 19F and 235U NMR chemical shifts in uranium (VI) chloride fluorides UF6−nCln: Influence of the relativistic approximation and role of the exchange-correlation functional

Georg Schreckenbach

Journal:

International Journal of Quantum Chemistry

Year:

2005

Language:

english

File:

PDF, 104 KB

english, 2005

19

The implementation of analytical energy gradients based on a quasi-relativistic density functional method: The application to metal carbonyls

Georg Schreckenbach, Tom Ziegler, Jian Li

Journal:

International Journal of Quantum Chemistry

Year:

1995

Language:

english

File:

PDF, 1001 KB

english, 1995

20

On the relation between a common gauge origin formulation and the GIAO formulation of the NMR shielding tensor

Georg Schreckenbach

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2002

Language:

english

File:

PDF, 136 KB

english, 2002

21

Computational study of the ground state properties of iodine and polyiodide ions

Abu Md Asaduzzaman, Georg Schreckenbach

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2009

Language:

english

File:

PDF, 196 KB

english, 2009

22

Computational studies of the interactions of I−and I3−with TiO2clusters: implications for dye-sensitized solar cells

Abu Md. Asaduzzaman, Georg Schreckenbach

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2011

Language:

english

File:

PDF, 458 KB

english, 2011

23

Density functional calculations of NMR chemical shifts and ESR g-tensors

Georg Schreckenbach, Tom Ziegler

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

1998

Language:

english

File:

PDF, 572 KB

english, 1998

24

Density Functional Studies of Actinyl Aquo Complexes Studied Using Small-Core Effective Core Potentials and a Scalar Four-Component Relativistic Method

Shamov, Grigory A., Schreckenbach, Georg

Journal:

Journal of Physical Chemistry A

Year:

2005

Language:

english

File:

PDF, 296 KB

english, 2005

25

Crown Ether Inclusion Complexes of the Early Actinide Elements, [AnO2(18-crown-6)]n+, An = U, Np, Pu and n = 1, 2: A Relativistic Density Functional Study

Shamov, Grigory A., Schreckenbach, Georg, Martin, Richard L., Hay, P. Jeffrey

Journal:

Inorganic Chemistry

Year:

2008

Language:

english

File:

PDF, 441 KB

english, 2008

26

Performance of Relativistic Effective Core Potentials in DFT Calculations on Actinide Compounds

Odoh, Samuel O., Schreckenbach, Georg

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 532 KB

english, 2010

27

Density functional study of substituted (–SH, –S, –OH, –Cl) hydrated ions of Hg2+

Akef T. Afaneh, Georg Schreckenbach, Feiyue Wang

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2012

Language:

english

File:

PDF, 566 KB

english, 2012

28

Chalcogenophilicity of Mercury

Asaduzzaman, Abu Md., Schreckenbach, Georg

Journal:

Inorganic Chemistry

Year:

2011

Language:

english

File:

PDF, 1.97 MB

english, 2011

29

Theoretical Study of the Reduction of Uranium(VI) Aquo Complexes on Titania Particles and by Alcohols

Samuel O. Odoh, Qing-Jiang Pan, Grigory A. Shamov, Feiyue Wang, Mostafa Fayek, Georg Schreckenbach

Journal:

Chemistry - A European Journal

Year:

2012

Language:

english

File:

PDF, 1.08 MB

english, 2012

30

On the Structure of Fatty Acid Synthetase of Yeast

Feodor LYNEN, Hansjorg Engeser, Ernst-Christoph Foerster, J. Lawrence Fox, Stefan Hess, Georg-Burkhard Kresze, Thomas Schmitt, Thomas Schreckenbach, Elmar Siess, Felix Wieland, Wolfram Winnewisser

Journal:

Year:

1980

Language:

english

File:

PDF, 1.19 MB

english, 1980

31

Interactions of the N3 dye with the iodide redox shuttle: quantum chemical mechanistic studies of the dye regeneration in the dye-sensitized solar cell

Asaduzzaman, Abu Md, Schreckenbach, Georg

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 1.71 MB

english, 2011

32

Calculation of NMR Shielding Tensors Using Gauge-Including Atomic Orbitals and Modern Density Functional Theory

Schreckenbach, Georg, Ziegler, Tom

Journal:

Journal of Physical Chemistry

Year:

1995

Language:

english

File:

PDF, 714 KB

english, 1995

33

Relationship between dye–iodine binding and cell voltage in dye-sensitized solar cells: A quantum-mechanical look

Abu Md. Asaduzzaman, Guy A. G. Chappellaz, Georg Schreckenbach

Journal:

Journal of Computational Chemistry

Year:

2012

Language:

english

File:

PDF, 382 KB

english, 2012

34

Theoretical Actinide Molecular Science

Schreckenbach, Georg, Shamov, Grigory A.

Journal:

Accounts of Chemical Research

Year:

2010

Language:

english

File:

PDF, 443 KB

english, 2010

35

Conformational Preference of Fused Carbohydrate-Templated Proline Analogues—A Computational Study

Teklebrhan, Robel B., Owens, Neil W., Xidos, James D., Schreckenbach, Georg, Wetmore, Stacey D., Schweizer, Frank

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 1.46 MB

english, 2013

36

Theoretical Study of 13 C and 17 O NMR Shielding Tensors in Transition Metal Carbonyls Based on Density Functional Theory and Gauge-Including Atomic Orbitals

Ruiz-Morales, Yosadara, Schreckenbach, Georg, Ziegler, Tom

Journal:

Journal of Physical Chemistry

Year:

1996

Language:

english

File:

PDF, 578 KB

english, 1996

37

Theoretical Study of the Structural Properties of Plutonium(IV) and (VI) Complexes

Odoh, Samuel O., Schreckenbach, Georg

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.88 MB

english, 2011

38

Relativistic Density Functional Theory Study of Dioxoactinide(VI) and -(V) Complexation with Alaskaphyrin and Related Schiff-Base Macrocyclic Ligands

Shamov, Grigory A., Schreckenbach, Georg

Journal:

Journal of Physical Chemistry A

Year:

2006

Language:

english

File:

PDF, 315 KB

english, 2006

39

Stability of Hydrocarbons of the Polyhedrane Family Containing Bridged CH Groups: A Case of Failure of the Colle−Salvetti Correlation Density Functionals

Shamov, Grigory A., Schreckenbach, Georg, Budzelaar, Peter H. M.

Journal:

Journal of Chemical Theory and Computation

Year:

2010

Language:

english

File:

PDF, 973 KB

english, 2010

40

Stability of Hydrocarbons of the Polyhedrane Family Containing Bridged CH Groups: A Case of Failure of the Colle−Salvetti Correlation Density Functionals.

Shamov, Grigory A., Schreckenbach, Georg, Budzelaar, Peter H. M.

Journal:

Journal of Chemical Theory and Computation

Year:

2011

Language:

english

File:

PDF, 1.14 MB

english, 2011

41

Co-linear, double-uranyl coordination by an expanded Schiff-base polypyrrole macrocycle

Arnold, Polly L., Jones, Guy M., Pan, Qing-Jiang, Schreckenbach, Georg, Love, Jason B.

Journal:

Dalton Transactions

Year:

2012

Language:

english

File:

PDF, 1.01 MB

english, 2012

42

The [sup 57]Fe nuclear magnetic resonance shielding in ferrocene revisited. A density-functional study of orbital energies, shielding mechanisms, and the influence of the exchange-correlation functional

Schreckenbach, Georg

Journal:

The Journal of Chemical Physics

Year:

1999

Language:

english

File:

PDF, 397 KB

english, 1999

43

Synthesis, characterization and structures of methylmercury complexes with selenoamino acids

Khan, Mohammad A. K., Asaduzzaman, Abu Md., Schreckenbach, Georg, Wang, Feiyue

Journal:

Dalton Transactions

Year:

2009

Language:

english

File:

PDF, 192 KB

english, 2009

44

Strongly coupled binuclear uranium–oxo complexes from uranyl oxo rearrangement and reductive silylation

Arnold, Polly L., Jones, Guy M., Odoh, Samuel O., Schreckenbach, Georg, Magnani, Nicola, Love, Jason B.

Journal:

Nature Chemistry

Year:

2012

Language:

english

File:

PDF, 1.82 MB

english, 2012

45

Computational studies on the interactions among redox couples, additives and TiO2: implications for dye-sensitized solar cells

Asaduzzaman, Abu Md., Schreckenbach, Georg

Journal:

Physical Chemistry Chemical Physics

Year:

2010

Language:

english

File:

PDF, 1.50 MB

english, 2010

46

Cation–Cation Interactions in [(UO 2 ) 2 (OH) n ] 4– n Complexes

Odoh, Samuel O., Govind, Niranjan, Schreckenbach, Georg, de Jong, Wibe A.

Journal:

Inorganic Chemistry

Year:

2013

Language:

english

File:

PDF, 2.07 MB

english, 2013

47

Origin of the Hydridic 1 H NMR Chemical Shift in Low-Valent Transition-Metal Hydrides

Ruiz-Morales, Yosadara, Schreckenbach, Georg, Ziegler, Tom

Journal:

Organometallics

Year:

1996

Language:

english

File:

PDF, 136 KB

english, 1996

48

A Reassessment of the First Metal-Carbonyl Dissociation Energy in M(CO)4 (M = Ni, Pd, Pt), M(CO)5 (M = Fe, Ru, Os), and M(CO)6 (M = Cr, Mo, W) by a Quasirelativistic Density Functional Method

Li, Jian, Schreckenbach, Georg, Ziegler, Tom

Journal:

Journal of the American Chemical Society

Year:

1995

Language:

english

File:

PDF, 1.61 MB

english, 1995

49

Investigation of the Electronic Structure of Mono(1,1′-Diamidoferrocene) Uranium(IV) Complexes

Duhović, Selma, Oria, Jeremy V., Odoh, Samuel O., Schreckenbach, Georg, Batista, Enrique R., Diaconescu, Paula L.

Journal:

Organometallics

Year:

2013

Language:

english

File:

PDF, 3.56 MB

english, 2013

50

Pteridine-based fluorescent pH sensors designed for physiological applications

Saleh, Na’il, Graham, John, Afaneh, Akef, Al-Soud, Yaseen A., Schreckenbach, Georg, Esmadi, Fatima T.

Journal:

Journal of Photochemistry and Photobiology A: Chemistry

Year:

2012

Language:

english

File:

PDF, 1.06 MB

english, 2012

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