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QUASI: A general purpose implementation of the QM/MM approach and its application to problems in catalysis
P Sherwood, AH de Vries, MF Guest, G Schreckenbach, CRA Catlow, ...
Journal of Molecular Structure: THEOCHEM 632 (1-3), 1-28, 2003
9702003
Calculation of NMR shielding tensors using gauge-including atomic orbitals and modern density functional theory
G Schreckenbach, T Ziegler
The Journal of Physical Chemistry 99 (2), 606-611, 1995
8631995
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 …
J Li, G Schreckenbach, T Ziegler
Journal of the American Chemical Society 117 (1), 486-494, 1995
4661995
ADF2017, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands
EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ...
URL: http://www. scm. com, 2014
4362014
Calculation of NMR shielding tensors based on density functional theory and a scalar relativistic Pauli‐type Hamiltonian. The application to transition metal complexes
G Schreckenbach, T Ziegler
International Journal of Quantum Chemistry 61 (6), 899-918, 1997
3441997
Theoretical Studies of the Properties and Solution Chemistry of AnO22+ and AnO2+ Aquo Complexes for An = U, Np, and Pu
PJ Hay, RL Martin, G Schreckenbach
The Journal of Physical Chemistry A 104 (26), 6259-6270, 2000
2992000
Calculation of the g-tensor of electron paramagnetic resonance spectroscopy using gauge-including atomic orbitals and density functional theory
G Schreckenbach, T Ziegler
The Journal of Physical Chemistry A 101 (18), 3388-3399, 1997
2951997
Polythiophene: from fundamental perspectives to applications
TP Kaloni, PK Giesbrecht, G Schreckenbach, MS Freund
Chemistry of Materials 29 (24), 10248-10283, 2017
2692017
Density functional calculations of NMR chemical shifts and ESR g-tensors
G Schreckenbach, T Ziegler
Theoretical Chemistry Accounts 99 (2), 71-82, 1998
2691998
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)
G Schreckenbach, PJ Hay, RL Martin
Journal of computational chemistry 20 (1), 70-90, 1999
2661999
Density functional studies of actinyl aquo complexes studied using small-core effective core potentials and a scalar four-component relativistic method
GA Shamov, G Schreckenbach
The Journal of Physical Chemistry A 109 (48), 10961-10974, 2005
2322005
Theoretical actinide molecular science
G Schreckenbach, GA Shamov
Accounts of chemical research 43 (1), 19-29, 2010
2282010
The calculation of NMR shielding tensors based on density functional theory and the frozen‐core approximation
G Schreckenbach, T Ziegler
International Journal of Quantum Chemistry 60 (3), 753-766, 1996
1901996
ADF2017
EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ...
SCM, Theoretical Chemistry, 2017
1762017
Large enhancement and tunable band gap in silicene by small organic molecule adsorption
TP Kaloni, G Schreckenbach, MS Freund
The Journal of Physical Chemistry C 118 (40), 23361-23367, 2014
1652014
Theoretical Study of Stable Trans and Cis Isomers in [UO2(OH)4]2- Using Relativistic Density Functional Theory
G Schreckenbach, PJ Hay, RL Martin
Inorganic chemistry 37 (17), 4442-4451, 1998
1631998
Strongly coupled binuclear uranium–oxo complexes from uranyl oxo rearrangement and reductive silylation
PL Arnold, GM Jones, SO Odoh, G Schreckenbach, N Magnani, JB Love
Nature Chemistry 4 (3), 221-227, 2012
1622012
A comparative relativistic DFT and ab initio study on the structure and thermodynamics of the oxofluorides of uranium (IV),(V) and (VI)
GA Shamov, G Schreckenbach, TN Vo
Chemistry–A European Journal 13 (17), 4932-4947, 2007
1542007
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
GA Shamov, G Schreckenbach, RL Martin, PJ Hay
Inorganic chemistry 47 (5), 1465-1475, 2008
1262008
First bond dissociation energy of M (CO) 6 (M= Cr, Mo, W) revisited: the performance of density functional theory and the influence of relativistic effects
J Li, G Schreckenbach, T Ziegler
The Journal of Physical Chemistry 98 (18), 4838-4841, 1994
1251994
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