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Andreas Heyden
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Advances in methods and algorithms in a modern quantum chemistry program package
Y Shao, LF Molnar, Y Jung, J Kussmann, C Ochsenfeld, ST Brown, ...
Physical Chemistry Chemical Physics 8 (27), 3172-3191, 2006
29842006
Efficient methods for finding transition states in chemical reactions: Comparison of improved dimer method and partitioned rational function optimization method
A Heyden, AT Bell, FJ Keil
The Journal of chemical physics 123 (22), 2005
9262005
A growing string method for determining transition states: Comparison to the nudged elastic band and string methods
B Peters, A Heyden, AT Bell, A Chakraborty
The Journal of chemical physics 120 (17), 7877-7886, 2004
4402004
Upcycling single-use polyethylene into high-quality liquid products
G Celik, RM Kennedy, RA Hackler, M Ferrandon, A Tennakoon, S Patnaik, ...
ACS central science 5 (11), 1795-1803, 2019
4212019
Removal of contaminants of emerging concern by metal-organic framework nanoadsorbents: A review
L Joseph, BM Jun, M Jang, CM Park, JC Muņoz-Senmache, ...
Chemical Engineering Journal 369, 928-946, 2019
3772019
Catalytic upcycling of high-density polyethylene via a processive mechanism
A Tennakoon, X Wu, AL Paterson, S Patnaik, Y Pei, AM LaPointe, ...
Nature Catalysis 3 (11), 893-901, 2020
3722020
Analysis of kinetics and reaction pathways in the aqueous-phase hydrogenation of levulinic acid to form γ-valerolactone over Ru/C
OA Abdelrahman, A Heyden, JQ Bond
ACS catalysis 4 (4), 1171-1181, 2014
3362014
Electronic properties of bimetallic metal–organic frameworks (MOFs): tailoring the density of electronic states through MOF modularity
EA Dolgopolova, AJ Brandt, OA Ejegbavwo, AS Duke, ...
Journal of the American Chemical Society 139 (14), 5201-5209, 2017
2172017
Comprehensive DFT study of nitrous oxide decomposition over Fe-ZSM-5
A Heyden, B Peters, AT Bell, FJ Keil
The Journal of Physical Chemistry B 109 (5), 1857-1873, 2005
2162005
Adaptive partitioning in combined quantum mechanical and molecular mechanical calculations of potential energy functions for multiscale simulations
A Heyden, H Lin, DG Truhlar
The Journal of Physical Chemistry B 111 (9), 2231-2241, 2007
2102007
Progress in accurate chemical kinetic modeling, simulations, and parameter estimation for heterogeneous catalysis
S Matera, WF Schneider, A Heyden, A Savara
Acs Catalysis 9 (8), 6624-6647, 2019
2012019
Synthesis and characterization of Mo-doped SrFeO3− δ as cathode materials for solid oxide fuel cells
G Xiao, Q Liu, S Wang, VG Komvokis, MD Amiridis, A Heyden, S Ma, ...
Journal of Power Sources 202, 63-69, 2012
1902012
On the importance of metal–oxide interface sites for the water–gas shift reaction over Pt/CeO2 catalysts
S Aranifard, SC Ammal, A Heyden
Journal of Catalysis 309, 314-324, 2014
1832014
β-O-4 bond cleavage mechanism for lignin model compounds over Pd catalysts identified by combination of first-principles calculations and experiments
J Lu, M Wang, X Zhang, A Heyden, F Wang
ACS Catalysis 6 (8), 5589-5598, 2016
1412016
Theoretical investigation of the reaction mechanism of the guaiacol hydrogenation over a Pt (111) catalyst
J Lu, S Behtash, O Mamun, A Heyden
ACS Catalysis 5 (4), 2423-2435, 2015
1302015
Liquid-phase modeling in heterogeneous catalysis
M Saleheen, A Heyden
ACS Catalysis 8 (3), 2188-2194, 2018
1272018
Conservative algorithm for an adaptive change of resolution in mixed atomistic/coarse-grained multiscale simulations
A Heyden, DG Truhlar
Journal of Chemical Theory and Computation 4 (2), 217-221, 2008
1242008
Theoretical investigation of the reaction mechanism of the hydrodeoxygenation of guaiacol over a Ru (0 0 0 1) model surface
J Lu, A Heyden
Journal of catalysis 321, 39-50, 2015
1232015
Active sites in copper-based metal–organic frameworks: understanding substrate dynamics, redox processes, and valence-band structure
AS Duke, EA Dolgopolova, RP Galhenage, SC Ammal, A Heyden, ...
The Journal of Physical Chemistry C 119 (49), 27457-27466, 2015
1092015
Origin of the unique activity of Pt/TiO2 catalysts for the water–gas shift reaction
SC Ammal, A Heyden
Journal of catalysis 306, 78-90, 2013
1062013
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