| 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 | 1067 | 2003 |
| 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 | 928 | 1995 |
| ADF2017, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands EJ Baerends, T Ziegler, J Autschbach, D Bashford, A Bérces, ... ADF. Available online: http://www. scm. com (accessed on 20 April 2020), 2014 | 495 | 2014 |
| 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 | 480 | 1995 |
| Polythiophene: From fundamental perspectives to applications TP Kaloni, PK Giesbrecht, G Schreckenbach, MS Freund Chemistry of Materials 29 (24), 10248-10283, 2017 | 384 | 2017 |
| 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 | 347 | 1997 |
| 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 | 312 | 1997 |
| 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 | 306 | 2000 |
| Density functional calculations of NMR chemical shifts and ESR g-tensors G Schreckenbach, T Ziegler Theoretical Chemistry Accounts 99, 71-82, 1998 | 287 | 1998 |
| 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 | 279 | 1999 |
| 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 | 254 | 2005 |
| Theoretical actinide molecular science G Schreckenbach, GA Shamov Accounts of chemical research 43 (1), 19-29, 2010 | 248 | 2010 |
| 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 | 200 | 1996 |
| ADF2017 EJ Baerends, T Ziegler, AJ Atkins, J Autschbach, D Bashford, O Baseggio, ... SCM, Theoretical Chemistry, 2017 | 196 | 2017 |
| 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 | 180 | 2014 |
| 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 | 170 | 2012 |
| 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 | 168 | 1998 |
| 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 | 165 | 2007 |
| 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 | 135 | 2008 |
| Molecular recognition of hydrophilic molecules in water by combining the hydrophobic effect with hydrogen bonding H Yao, H Ke, X Zhang, SJ Pan, MS Li, LP Yang, G Schreckenbach, ... Journal of the American Chemical Society 140 (41), 13466-13477, 2018 | 133 | 2018 |
Samuel OdohUniversity of Nevada Reno在 unr.edu 的电子邮件经过验证
