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Books and Book Chapters

E. Schröder, V.R. Cooper, K. Berland, B.I. Lundqvist, P. Hyldgaard, and T. Thonhauser
The vdW-DF Family of Nonlocal Exchange-Correlation Functionals, pp. 241 — 274,
in Non-Covalent Interactions in Quantum Chemistry and Physics: Theory and Applications,
eds. A.O. de la Roza and G.A. DiLabio, Elsevier, Amsterdam,
ISBN 978-0-12-809835-6 (2017).
DOI: 10.1016/B978-0-12-809835-6.00009-8
D. Harrison, E. Welchman, Y.J. Chabal, and T. Thonhauser
Materials for Hydrogen Storage, Vol. 5: Energy Storage, pp. 2665 — 2683,
in Handbook of Clean Energy Systems, ed. J. Yan, Wiley, Hoboken, NJ,
ISBN 978-1-11-899197-8 (2015).
DOI: 10.1002/9781118991978.hces222
T. Thonhauser
Stress and Strain in Solids: A Formalism for the LAPW Method
Shaker Verlag, Aachen, ISBN 978-3-8265-9690-2 (2001).

Amazon: http://a.co/i2taeyW

Papers

H. Pandey, H. Wang, L. Feng, K.-Y. Wang, H.-C. Zhou, J. Li, T. Thonhauser, and K. Tan
Revisiting competitive adsorption of small molecules in the
metal-organic framework Ni-MOF-74
Inorg. Chem. 62, 950 (2023).
DOI: 10.1021/acs.inorgchem.2c03751
X. Li, J. Liu, K. Zhou, S. Ullah, H. Wang, J. Zou, T. Thonhauser, and J. Li
Tuning MOF Topology by regulating ligand and SBU geometry: Structures built on 8-connected M₆ (M = Zr, Y) clusters and a flexible tetracarboxylate for propane-selective propane/propylene separation
J. Am. Chem. Soc. 144, 21702 (2022).
DOI: 10.1021/jacs.2c09487
Y. Lin, L. Yu, S. Ullah, X. Li, H. Wang, Q. Xia, T. Thonhauser, and J. Li
Temperature-programmed separation of hexane isomers by a porous
calcium chloranilate metal-organic framework
Anger. Chem. Int. Ed. 61, e202214060 (2022).
DOI: 10.1002/anie.202214060
X. Li, J. Liu, K. Zhou, S. Ullah, H. Wang, J. Zou, T. Thonhauser, and J. Li
Tuning MOF topology by regulating ligand and SBU geometry:
Structures built on 8-connected M₆ (M = Zr, Y) clusters and a flexible
tetracarboxylate for propane-selective propane/propylene separation
J. Am. Chem. Soc. 144, 21702 (2022).
DOI: 10.1021/jacs.2c09487
L. Yu, S. Ullah, H. Wang, Q. Xia, T. Thonhauser, and J. Li
High-capacity splitting of mono- and dibranched hexane
isomers by a robust zinc-based metal-organic framework
Angew. Chem. Int. Ed. 61, e202211359 (2022).
DOI: 10.1002/anie.202211359
K. Tan, S. Ullah, H. Pandey, E. Cedeno-Morales,
H. Wang, K. Wang, H.-C. Zhou, J. Li, and T. Thonhauser
Competitive adsorption of NH₃ and H₂O in
metal-organic framework materials: MOF-74
Chem. Mater. 34, 7906 (2022).
DOI: 10.1021/acs.chemmater.2c01637
S. Ullah, K. Tan, D. Sensharma, N. Kumar, S. Mukherjee,
A.A. Bezrukov, J. Li, M.J. Zaworotko, and T. Thonhauser
CO₂ capture by hybrid ultramicroporous TIFSIX-3-Ni
under humid conditions using non-equilibrium cycling
Angew. Chem. Int. Ed. 61, e202206613 (2022).
DOI: 10.1002/anie.202206613
J. Liu, J. Miao, S. Ullah, K. Zhou, L. Yu, H. Wang, Y. Wang, T. Thonhauser, and J. Li
A water-resistant hydrogen-bonded organic framework for
ethane/ethylene separation in humid environments
ACS Mater. Lett. 4, 1227 (2022).
DOI: 10.1021/acsmaterialslett.2c00370
L. Yu, S. Ullah, K. Zhou, Q. Xia, H. Wang, S. Tu,
J. Huang, H.-L. Xia, X.-Y. Liu, T. Thonhauser, and J. Li
A microporous metal-organic framework incorporating both primary
and secondary building units for splitting alkane isomers
J. Am. Chem. Soc. 144, 3766 (2022).
DOI: 10.1021/jacs.1c12068
S. Ullah, S. Jensen, K. Tan, G. Zhang, T. Jenkins,
A. Elias, M.D. Gross, J. Li, and T. Thonhauser
Decoding the gate opening mechanism of the flexible
framework RPM3-Zn upon hydrocarbon inclusion
Chem. Mater. 34, 3246 (2022).
DOI: 10.1021/acs.chemmater.2c00037
S.R. Acharya, A. Elias, T. Kui, J. Stephanie,
R.-B. Lin, B. Chen, M.D. Gross, and T. Thonhauser
Identifying the gate-opening mechanism in the flexible metal organic framework UTSA-300
Inorg. Chem. 61, 5025 (2022).
DOI: 10.1021/acs.inorgchem.1c03931
Y. Ye, S. Xian, H. Cui, K. Tan, L. Gong, B. Liang, T. Pham, H. Pandey,
R. Krishna, P.C. Lan, K.A. Forrest, B. Space, T. Thonhauser, J. Li, and S. Ma
Metal-organic framework based hydrogen-bonding nanotrap for
efficient acetylene storage and separation
J. Am. Chem. Soc. 144, 1681 (2022).
DOI: 10.1021/jacs.1c10620
L. Yu, X. Han, H. Wang, S. Ullah, Q. Xia, W. Li, J. Li, I. Silva,
P. Manuel, S. Rudi, Y. Cheng, S. Yang, T. Thonhauser, and J. Li
Pore distortion in a metal-organic framework for regulated
separation of propane and propylene
J. Am. Chem. Soc. 143, 19300 (2021).
DOI: 10.1021/jacs.1c10423
Y. Lin, J. Zhang, H. Pandey, X. Dong, Q. Gong, H. Wang,
L. Yu, K. Zhou, W. Yu, X. Huang, T. Thonhauser, Y. Han, and J. Li
Efficient separation of xylene isomers by using a robust calcium-based metal-organic
framework through a synergetic thermodynamically and kinetically controlled mechanism
J. Mater. Chem. A 9, 26202 (2021).
DOI: 10.1039/D1TA08055E
H.-Q. Yin, K. Tan, S. Jensen, S.J. Teat, S. Ullah, X. Hei, E. Velasco,
K. Oyekan, N. Meyer, X.-Y. Wang, T. Thonhauser, X.-B. Yin, and J. Li
A switchable sensor and scavenger: detection and removal of fluorinated
chemical species by a luminescent metal-organic framework
Chem. Sci. 12, 14189 (2021).
DOI: 10.1039/D1SC04070G
E. Velasco, S. Xian, H. Wang, S.J. Teat, D.H. Olson, K. Tan, S. Ullah,
T.M.O. Popp, A.D. Bernstein, K.A. Oyekan, A.J. Nieuwkoop, T. Thonhauser, and J. Li
Flexible Zn-MOF with rare underlying scu topology for
effective separation of C6 alkane isomers
ACS Appl. Mater. Interfaces 13, 51997 (2021).
DOI: 10.1021/acsami.1c08678
T. Jenkins, K. Berland, and T. Thonhauser
Reduced-gradient analysis of van der Waals complexes
Electron. Struct. 3, 34009 (2021).
DOI: 10.1088/2516-1075/ac25d7
E. Chapman, S. Ullah, H. Wang, L. Feng, K. Wang,
H.-C. Zhou, J. Li, T. Thonhauser, and K. Tan
Tuning the adsorption properties of metal-organic
frameworks through coadsorbed ammonia
ACS Appl. Mater. Interfaces 13, 43661 (2021).
DOI: 10.1021/acsami.1c11876
K. Tan, H. Pandey, H. Wang, E. Velasco, K.-Y. Wang, H.-C. Zhou, J. Li, and T. Thonhauser
Defect termination in the UiO-66 family of metal-organic
frameworks: The role of water and modulator
J. Am. Chem. Soc. 143, 6328 (2021).
DOI: 10.1021/jacs.1c01408
E. Velasco, Y. Osumi, S.J. Teat, S. Jensen, K. Tan, T. Thonhauser, and J. Li
Fluorescent detection of carbon disulfide by a highly emissive and robust
isoreticular series of Zr-based luminescent metal-organic frameworks
Chemistry 3, 327 (2021).
DOI: 10.3390/chemistry3010024
H. Pandey, T. Barrett, M.D. Gross, and T. Thonhauser
Adsorption properties of acetylene, ethylene and ethane in
UiO-66 with linker defects and NO₂ functionalization
Mater. Adv. 2, 426 (2021).
DOI: 10.1039/D0MA00722F
H. Wang, M. Warren, J. Jagiello, S. Jensen, S.K. Ghose,
K. Tan, L. Yu, T.J. Emge, T. Thonhauser, and J. Li
Crystallizing atomic xenon in a flexible MOF to probe and understand its
temperature-dependent breathing behavior and unusual gas adsorption phenomenon
J. Am. Chem. Soc. 142, 20088 (2020).
DOI: 10.1021/jacs.0c09475
K. Tan, S. Jensen, H. Wang, L. Feng, K. Wei, H.-C. Zhou, J. Li, and T. Thonhauser
Thermally activated adsorption in metal-organic frameworks
with a temperature-tunable diffusion barrier layer
Angew. Chem. Int. Ed. 59, 18468 (2020).
DOI: 10.1002/anie.202007766
S. Jensen, K. Tan, L. Feng, J. Li, H.-C. Zhou, and T. Thonhauser
Porous Ti-MOF-74 framework as a strong-binding nitric oxide scavenger
J. Am. Chem. Soc. 142, 16562 (2020).
DOI: 10.1021/jacs.0c02772
D. Chakraborty, K. Berland, and T. Thonhauser
Next-generation nonlocal van der Waals density functional
J. Chem. Theory Comput. 16, 5893 (2020).
DOI: 10.1021/acs.jctc.0c00471
S.B. Alahakoon, K. Tan, H. Pandey, S.D. Diwakara, G.T. McCandless,
D.I. Grinffiel, A. Durand-Silva, T. Thonhauser, and R.A. Smaldone
2D-covalent organic frameworks with interlayer hydrogen
bonding oriented through designed nonplanarity
J. Am. Chem. Soc. 142, 12987 (2020).
DOI: 10.1021/jacs.0c03409
L. Yu, X. Dong, Q. Gong, S.R. Acharya,
Y. Lin, H. Wang, Y. Han, T. Thonhauser, and J. Li
Splitting mono- and di-branched alkane isomers by a robust aluminum-based
metal-organic framework material with optimal pore dimensions
J. Am. Chem. Soc. 142, 6925 (2020).
DOI: 10.1021/jacs.0c01769
X. Hei, W. Liu, K. Zhu, S.J. Teat, S. Jensen, M. Li,
D.M. O'Carroll, K. Wei, K. Tan, M. Cotlet, T. Thonhauser, and J. Li
Blending ionic and coordinate bonds in hybrid semiconductor materials: A general
approach toward robust and solution-processable covalent/coordinate network structures
J. Am. Chem. Soc. 142, 4242 (2020).
DOI: 10.1021/jacs.9b13772
S. Jensen, K. Tan, W.P. Lustig, D.S. Kilin, J. Li, Y.J. Chabal, and T. Thonhauser
Structure-driven photoluminescence enhancement in a Zn-based metal-organic framework
Chem. Mater. 31, 7933 (2019).
DOI: 10.1021/acs.chemmater.9b02056
J. Cure, E. Mattson, K. Cocq, H. Assi, S. Jensen, K. Tan, M. Catalano,
S. Yuan, H. Wang, L. Feng, P. Zhang, S. Kwon, J.-F. Veyan, Y. Cabrera,
G. Zhang, J. Li, M. Kim, H.-C. Zhou, Y.J. Chabal, and T. Thonhauser
High stability of ultra-small and isolated gold nanoparticles
in metal-organic framework materials
J. Mater. Chem. A 7, 17536 (2019).
DOI: 10.1039/c8ta12334a
Z.A. Lamport, A.D. Broadnax, B. Scharmann, R.W. Bradford, A. DelaCourt,
N. Meyer, H. Li, S.M. Geyer, T. Thonhauser, M.E. Welker, and O.D. Jurchescu
Molecular rectifiers on silicon: High performance by
enhancing top-electrode/molecule coupling
ACS Appl. Mater. Interfaces 11, 18564 (2019).
DOI: 10.1021/acsami.9b02315
K. Berland, D. Chakraborty, and T. Thonhauser
van der Waals density functional with corrected C₆ coefficients
Phys. Rev. B 99, 195418 (2019).
DOI: 10.1103/PhysRevB.99.195418
K. Tan, S. Jensen, L. Feng, H. Wang, S. Yuan, M. Ferreri, J.P. Klesko,
R. Rahman, J. Cure, J. Li, H.-C. Zhou, T. Thonhauser, and Y.J. Chabal
Reactivity of atomic layer deposition precursors with OH/H₂O-containing
metal organic framework materials
Chem. Mater. 31, 2286 (2019).
DOI: 10.1021/acs.chemmater.8b01844
S. Jensen, K. Tan, W. Lustig, D. Kilin, J. Li, Y.J. Chabal, and T. Thonhauser
Quenching of photoluminescence in a Zn-MOF sensor by nitroaromatic molecules
J. Mater. Chem. C 7, 2625 (2019).
DOI: 10.1039/C8TC06281A
S.-Y. Zhang, S. Jensen, K. Tan, L. Wojtas, M. Roveto,
J. Cure, T. Thonhauser, Y.J. Chabal, and M.J. Zaworotko
Modulation of water vapor sorption by a forth-generation metal-organic
material with a rigid framework and self-switching pores
J. Am. Chem. Soc. 140, 12545 (2018).
DOI: 10.1021/jacs.8b07290
D. Harrison and T. Thonhauser
Thermodynamics of hydrogen release in complexed borohydrides
Phys. Rev. Mater. 2, 065403 (2018).
DOI: 10.1103/PhysRevMaterials.2.065403
H. Wang, X. Dong, J. Lin, S.J. Teat, S. Jensen, J. Cure,
E.V. Alexandrov, Q. Xia, K. Tan, Q. Wang, D.H. Olson,
D.M. Proserpio, Y.J. Chabal, T. Thonhauser, J. Sun, Y. Han, and J. Li
Topologically guided tuning of Zr-MOF pore structures for
highly selective separation of C6 alkane isomers
Nature Commun. 9, 1745 (2018).
DOI: 10.1038/s41467-018-04152-5
E.M.A. Fuentes-Fernandez, S. Jensen, K. Tan,
S. Zuluaga, H. Wang, J. Li, T. Thonhauser, and Y.J. Chabal
Controlling chemical reactions in confined environments:
Water dissociation in MOF-74
Appl. Sci. 8, 270 (2018).
DOI: 10.3390/app8020270
K. Tan, S. Jensen, S. Zuluaga, E.K. Chapman, H. Wang,
R. Rahman, J. Cure, T.-H. Kim, J. Li, T. Thonhauser, and Y.J. Chabal
Role of hydrogen bonding on transport of coadsorbed gases in
metal-organic frameworks materials
J. Am. Chem. Soc. 140, 856 (2018).
DOI: 10.1021/jacs.7b09943
P. Giannozzi et al.
Advanced capabilities for materials modelling with Quantum ESPRESSO
J. Phys.: Condens. Matter 29, 465901 (2017).
DOI: 10.1088/1361-648X/aa8f79
B. Li, X. Dong, H. Wang, D. Ma, K. Tan, S. Jensen, B.J. Delbert,
J. Butler, J. Cure, Z. Shi, T. Thonhauser, Y.J. Chabal, Y. Han, and J. Li
Capture of organic iodides from nuclear waste by
metal-organic framework-based molecular traps
Nature Commun. 8, 485 (2017).
DOI: 10.1038/s41467-017-00526-3
Y. Ihm, V.R. Cooper, L. Vlcek, P. Canepa, T. Thonhauser, J.H. Shim, and J.R. Morris
Continuum model of gas uptake for inhomogeneous fluids
J. Phys. Chem. C 121, 17625 (2017).
DOI: 10.1021/acs.jpcc.7b04834
K. Tan, S. Zuluaga, H. Wang, P. Canepa,
K. Soliman, J. Cure, J. Li, T. Thonhauser, and Y.J. Chabal
Interaction of acid gases SO₂ and NO₂ with coordinately unsaturated
metal organic frameworks: M-MOF-74 (M = Zn, Mg, Ni, Co)
Chem. Mater. 29, 4227 (2017).
DOI: 10.1021/acs.chemmater.7b00005
Y. Lin, E. Welchman, T. Thonhauser, and W.L. Mao
The structure and unconventional dihydrogen bonding of a
pressure-stabilized hydrogen-rich (NH₃BH₃)(H₂)_x (x = 1.5) compound
J. Mater. Chem. A 5, 7111 (2017).
DOI: 10.1039/c7ta01005b
E. Welchman and T. Thonhauser
Decomposition mechanisms in metal borohydrides and their ammoniates
J. Mater. Chem. A 5, 4084 (2017).
DOI: 10.1039/C6TA09423F
D. Harrison, E. Welchman, and T. Thonhauser
H4-Alkanes: A new class of hydrogen storage material?
Int. J. Hydrogen Energy 42, 2223 (2017).
DOI: 10.1016/j.ijhydene.2016.12.144
P.J. Diemer, J. Hayes, E. Welchman, R. Hallani, S.J. Pookpanratana,
C.A. Hacker, C.A. Richter, J.E. Anthony, T. Thonhauser, and O.D. Jurchescu
The influence of isomer purity on trap states and
performance of organic thin-film transistors
Adv. Electron. Mater. 3, 1600294 (2017).
DOI: 10.1002/aelm.201600294
K. Tan, S. Zuluaga, E. Fuentes, E.C. Mattson, J.-F. Veyan,
H. Wang, J. Li, T. Thonhauser, and Y.J. Chabal
Trapping gases in metal-organic frameworks with a
selective surface molecular barrier layer
Nature Commun. 7, 13871 (2016).
DOI: 10.1038/ncomms13871
Z.A. Lamport, A.D. Broadnax, D. Harrison, K.J. Barth, L. Mendenhall,
C.T. Hamilton, M. Guthold, T. Thonhauser, M.E. Welker, and O.D. Jurchescu
Fluorinated benzalkylsilane molecular rectifiers
Sci. Rep. 6, 38092 (2016).
DOI: 10.1038/srep38092
C.A. Arter, S. Zuluaga, D. Harrison, E. Welchman, and T. Thonhauser
Fivefold increase of hydrogen uptake in MOF74 through linker decorations
Phys. Rev. B 94, 144105 (2016).
DOI: 10.1103/PhysRevB.94.144105
S. Zuluaga, E.M.A. Fuentes-Fernandez, K. Tan,
C.A. Arter, J. Li, Y.J. Chabal, and T. Thonhauser
Chemistry in confined spaces: Reactivity of the Zn-MOF-74 channels
J. Mater. Chem. A 4, 13176 (2016).
DOI: 10.1039/C6TA04388G
S. Zuluaga, E.M.A. Fuentes-Fernandez, K. Tan, J. Li, Y.J. Chabal, and T. Thonhauser
Cluster assisted water dissociation mechanism in MOF-74 and controlling it using helium
J. Mater. Chem. A 4, 11524 (2016).
DOI: 10.1039/C6TA02501C
S. Zuluaga, E.M.A. Fuentes-Fernandez, K. Tan,
F. Xu, J. Li, Y.J. Chabal, and T. Thonhauser
Understanding and controlling water stability of MOF-74
J. Mater. Chem. A 4, 5176 (2016).
DOI: 10.1039/C5TA10416E
D. Harrison and T. Thonhauser
Suppressing diborane production during the hydrogen release
of metal borohydrides: The example of alloyed Al(BH₄)₃
Int. J. Hydrogen Energy 41, 3571 (2016).
DOI: 10.1016/j.ijhydene.2015.12.159
T. Thonhauser, S. Zuluaga, C.A. Arter, K. Berland, E. Schröder, and P. Hyldgaard
Spin signature of nonlocal correlation binding in metal-organic frameworks
Phys. Rev. Lett. 115, 136402 (2015).
DOI: 10.1103/PhysRevLett.115.136402
E. Welchman and T. Thonhauser
Lowering the hydrogen desorption temperature
of NH₃BH₃ through B-group substitutions
J. Mater. Chem. A 3, 18528 (2015).
DOI: 10.1039/c5ta02955d
K. Berland, V.R. Cooper, K. Lee, E. Schröder,
T. Thonhauser, P. Hyldgaard, and B.I. Lundqvist
van der Waals forces in density functional theory: a review of the vdW-DF method
Rep. Prog. Phys. 78, 066501 (2015).
DOI: 10.1088/0034-4885/78/6/066501
K. Tan, S. Zuluaga, Q. Gong, Y. Gao, N. Nijem, J. Li, T. Thonhauser, and Y.J. Chabal
Competitive coadsorption of CO₂ with H₂O, NH₃, SO₂, NO, NO₂, N₂, O₂,
and CH₄ in M-MOF-74 (M = Mg, Co, Ni): The role of hydrogen bonding
Chem. Mater. 27, 2203 (2015).
DOI: 10.1021/acs.chemmater.5b00315
P. Canepa, K. Tan, Y. Du, H. Lu, Y.J. Chabal, and T. Thonhauser
Structural, elastic, thermal, and electronic responses of
small-molecule-loaded metal-organic framework materials
J. Mater. Chem. A 3, 986 (2015).
DOI: 10.1039/C4TA03968H
S. Zuluaga, L.-H. Liu, N. Shafiq, S.M. Rupich,
J.-F. Veyan, Y.J. Chabal, and T. Thonhauser
Structural band-gap tuning in g-C₃N₄
Phys. Chem. Chem. Phys. 17, 957 (2015).
DOI: 10.1039/c4cp05164e
K. Tan, N. Nijem, Y. Gao, S. Zuluaga, J. Li, T. Thonhauser, and Y.J. Chabal
Water interactions in metal organic frameworks
Cryst. Eng. Comm. 17, 247 (2015).
DOI: 10.1039/C4CE01406E
K. Tan, S. Zuluaga, Q. Gong, P. Canepa, H. Wang,
J. Li, Y.J. Chabal, and T. Thonhauser
Water reaction mechanism in metal organic frameworks
with coordinatively unsaturated metal ions: MOF-74
Chem. Mater. 26, 6886 (2014).
DOI: 10.1021/cm5038183
D. Harrison and T. Thonhauser
Tuning the hydrogen desorption of Mg(BH₄)₂ through Zn alloying
Phys. Rev. B 90, 125152 (2014).
DOI: 10.1103/PhysRevB.90.125152
E. Welchman, P. Giannozzi, and T. Thonhauser
Positional disorder in ammonia borane at ambient conditions
Phys. Rev. B 89, 180101(R) (2014).
DOI: 10.1103/PhysRevB.89.180101
K. Berland, C.A. Arter, V.R. Cooper, K. Lee, B.I. Lundqvist,
E. Schröder, T. Thonhauser, and P. Hyldgaard
van der Waals density functionals built upon the electron-gas
tradition: Facing the challenge of competing interactions
J. Chem. Phys. 140, 18A539 (2014).
DOI: 10.1063/1.4871731
S. Zuluaga, P. Canepa, K. Tan, Y.J. Chabal, and T. Thonhauser
Study of van der Waals bonding and interactions in metal organic framework materials
J. Phys.: Condens. Matter 26, 133002 (2014).
DOI: 10.1088/0953-8984/26/13/133002
K. Tan, P. Canepa, Q. Gong, J. Liu, D.H. Johnson, A. Dyevoich,
P.K. Thallapally, T. Thonhauser, J. Li, and Y.J. Chabal
Mechanism of preferential adsorption of SO₂ into two
microporous paddle wheel frameworks M(bdc)(ted)_0.5
Chem. Mater. 25, 4653 (2013).
DOI: 10.1021/cm401270b
P. Canepa, C.A. Arter, E.M. Conwill, D.H. Johnson,
B.A. Shoemaker, K.Z. Soliman, and T. Thonhauser
High-throughput screening of small-molecule adsorption in MOF
J. Mater. Chem. A 1, 13597 (2013).
DOI: 10.1039/c3ta12395b
N. Nijem, P. Canepa, U. Kaipa, K. Tan, K. Roodenko, S. Tekarli, J. Halbert,
I.W.H. Oswald, R.K. Arvapally, C. Yang, T. Thonhauser, M.A. Omary, and Y.J. Chabal
Water cluster confinement and methane adsorption in the hydrophobic
cavities of a fluorinated metal-organic framework
J. Am. Chem. Soc. 135, 12615 (2013).
DOI: 10.1021/ja400754p
B. Kolb, M. Kertesz, and T. Thonhauser
Binding interactions in dimers of phenalenyl and closed-shell analogues
J. Phys. Chem. A 117, 3642 (2013).
DOI: 10.1021/jp3095424
M.G. Lopez, P. Canepa, and T. Thonhauser
NMR study of small molecule adsorption in MOF-74-Mg
J. Chem. Phys. 138, 154704 (2013).
DOI: 10.1063/1.4800952
P. Canepa, Y.J. Chabal, and T. Thonhauser
When metal organic frameworks turn into linear magnets
Phys. Rev. B 87, 094407 (2013).
DOI: 10.1103/PhysRevB.87.094407
P. Canepa, N. Nijem, Y.J. Chabal, and T. Thonhauser
Diffusion of small molecules in metal organic framework materials
Phys. Rev. Lett. 110, 026102 (2013).
DOI: 10.1103/PhysRevLett.110.026102
N. Nijem, P. Canepa, L. Kong, H. Wu, J. Li, T. Thonhauser, and Y.J. Chabal
Spectroscopic characterization of van der Waals interactions in a metal
organic framework with unsaturated metal centers: MOF-74-Mg
J. Phys.: Condens. Matter 24, 424203 (2012).
DOI: 10.1088/0953-8984/24/42/424203
R. Sabatini, E. Kucukbenli, B. Kolb, T. Thonhauser, and S. de Gironcoli
Structural evolution of amino acid crystals under
stress from a non-empirical density functional
J. Phys.: Condens. Matter 24, 424209 (2012).
DOI: 10.1088/0953-8984/24/42/424209
Q. Li and T. Thonhauser
A theoretical study of the hydrogen-storage potential of (H₂)₄CH₄
in metal organic framework materials and carbon nanotubes
J. Phys.: Condens. Matter 24, 424204 (2012).
DOI: 10.1088/0953-8984/24/42/424204
N. Nijem, H. Wu, P. Canepa, A. Marti, K.J. Balkus Jr., T. Thonhauser, J. Li, and Y.J. Chabal
Tuning the gate opening pressure of metal-organic frameworks (MOFs)
for the selective separation of hydrocarbon
J. Am. Chem. Soc. 134, 15201 (2012).
DOI: 10.1021/ja305754f
K. Lee, B. Kolb, T. Thonhauser, D. Vanderbilt, and D.C. Langreth
Structure and energetics of a ferroelectric organic crystal of
phenazine and chloranilic acid
Phys. Rev. B 86, 104102 (2012).
DOI: 10.1103/PhysRevB.86.104102
K. Tan, N. Nijem, P. Canepa, Q. Gong, J. Li, T. Thonhauser, and Y.J. Chabal
Stability and hydrolyzation of metal organic frameworks
with paddle-wheel SBUs upon hydration
Chem. Mater. 24, 3153 (2012).
DOI: 10.1021/cm301427w
B. Kolb and T. Thonhauser
Molecular biology at the quantum level: Can modern DFT forge the path?
Nano LIFE 2, 1230006 (2012).
DOI: 10.1142/S1793984412300063
Y. Yao, N. Nijem, J. Li, Y.J. Chabal, D.C. Langreth, and T. Thonhauser
Analyzing the frequency shift of physiadsorbed CO₂ in metal
organic framework materials
Phys. Rev. B 85, 064302 (2012).
DOI: 10.1103/PhysRevB.85.064302
M.G. Lopez, D. Vanderbilt, T. Thonhauser, and I. Souza
Wannier-based calculation of the orbital magnetization in crystals
Phys. Rev. B 85, 014435 (2012).
DOI: 10.1103/PhysRevB.85.014435
Y. Lin, H. Ma, C.W. Matthews, B. Kolb, S. Sinogeikin, T. Thonhauser, and W.L. Mao
Experimental and theoretical studies on a high pressure monoclinic
phase of ammonia borane
J. Phys. Chem. C 116, 2172 (2012).
DOI: 10.1021/jp206726t
Q. Li, B. Kolb, G. Roman-Perez, J.M. Soler, F. Yndurain,
L. Kong, D.C. Langreth, and T. Thonhauser
Ab initio energetics and kinetics study of H₂ and CH₄ in the SI clathrate hydrate
Phys. Rev. B 84, 153103 (2011).
DOI: 10.1103/PhysRevB.84.153103
B. Kolb and T. Thonhauser
van der Waals density functional study of energetic, structural,
and vibrational properties of small water clusters and ice I_h
Phys. Rev. B 84, 045116 (2011).
DOI: 10.1103/PhysRevB.84.045116
A. Bil, B. Kolb, R. Atkinson, D.G. Pettifor, T. Thonhauser, and A.N. Kolmogorov
van der Waals interactions in the ground state of Mg(BH₄)₂
from density functional theory
Phys. Rev. B 83, 224103 (2011).
DOI: 10.1103/PhysRevB.83.224103
T. Thonhauser
Theory of orbital magnetization in solids
Int. J. Mod. Phys. B 25, 1429 (2011).
DOI: 10.1142/S0217979211058912
D. Ceresoli, N. Marzari, M.G. Lopez, and T. Thonhauser
Ab initio converse NMR approach for pseudopotentials
Phys. Rev. B 81, 184424 (2010).
DOI: 10.1103/PhysRevB.81.184424
M. Mura, A. Gulans, T. Thonhauser, and L. Kantorovich
Role of van der Waals interaction in forming molecule-metal junctions:
ﬂat organic molecules on the Au(111) surface
Phys. Chem. Chem. Phys. 12, 4759 (2010).
DOI: 10.1039/b920121a
T. Thonhauser, D. Ceresoli, A.A. Mostoﬁ, N. Marzari, R. Resta, and D. Vanderbilt
A converse approach to the calculation of NMR shielding tensors
J. Chem. Phys. 131, 101101 (2009).
DOI: 10.1063/1.3216028
S. Li, V.R. Cooper, T. Thonhauser, B.I. Lundqvist, and D.C. Langreth
Stacking interactions and DNA intercalation
J. Phys. Chem. B 113, 11166 (2009).
DOI: 10.1021/jp905765c
T. Thonhauser, D. Ceresoli, and N. Marzari
NMR shifts for polycyclic aromatic hydrocarbons from first-principles
Int. J. Quantum Chem. 109, 3336 (2009).
DOI: 10.1002/qua.21941
D.C. Langreth, B.I. Lundqvist, S.D. Chakarova-Käck, V.R. Cooper,
M. Dion, P. Hyldgaard, A. Kelkkanen, J. Kleis, L. Kong, S. Li, P.G. Moses,
E. Murray, A. Puzder, H. Rydberg, E. Schröder, and T. Thonhauser
A density functional for sparse matter
J. Phys.: Condens. Matter 21, 084203 (2009).
DOI: 10.1088/0953-8984/21/8/084203
S. Li, V.R. Cooper, T. Thonhauser, A. Puzder, and D.C. Langreth
A density functional theory study of the benzene-water complex
J. Phys. Chem. A 112, 9031 (2008).
DOI: 10.1021/jp801693p
V.R. Cooper, T. Thonhauser, and D.C. Langreth
An application of the van der Waals density functional:
Hydrogen bonding and stacking interactions between nucleobases
J. Chem. Phys. 128, 204102 (2008).
DOI: 10.1063/1.2924133
J. Hooper, V.R. Cooper, T. Thonhauser, N.A. Romero, F. Zerilli, and D.C. Langreth
Predicting C-H/pi interactions with nonlocal density functional theory
ChemPhysChem 9, 891 (2008).
DOI: 10.1002/cphc.200700715
V.R. Cooper, T. Thonhauser, A. Puzder, E. Schröder,
B.I. Lundqvist, and D.C. Langreth
Stacking interactions and the twist of DNA
J. Am. Chem. Soc. 130, 1304 (2008).
DOI: 10.1021/ja0761941
T. Thonhauser, V.R. Cooper, S. Li, A. Puzder, P. Hyldgaard, and D.C. Langreth
Van der Waals density functional: Self-consistent potential
and the nature of the van der Waals bond
Phys. Rev. B 76, 125112 (2007).
DOI: 10.1103/PhysRevB.76.125112
T. Thonhauser and D. Vanderbilt
Insulator/Chern-insulator transition in the Haldane model
Phys. Rev. B 74, 235111 (2006).
DOI: 10.1103/PhysRevB.74.235111
D. Ceresoli, T. Thonhauser, D. Vanderbilt, and R. Resta
Orbital magnetization in crystalline solids: Multi-band
insulators, Chern insulators, and metals
Phys. Rev. B 74, 024408 (2006).
DOI: 10.1103/PhysRevB.74.024408
T. Thonhauser and K.M. Rabe
Fcc breathing instability in BaBiO₃ from ﬁrst principles
Phys. Rev. B 73, 212106 (2006).
DOI: 10.1103/PhysRevB.73.212106
T. Thonhauser, A. Puzder, and D.C. Langreth
Interaction energies of monosubstituted benzene
dimers via nonlocal density functional theory
J. Chem. Phys. 124, 164106 (2006).
DOI: 10.1063/1.2189230
T. Thonhauser, D. Ceresoli, D. Vanderbilt, and R. Resta
Orbital magnetization in periodic insulators
Phys. Rev. Lett. 95, 137205 (2005).
DOI: 10.1103/PhysRevLett.95.137205
R. Resta, D. Ceresoli, T. Thonhauser, and D. Vanderbilt
Orbital magnetization in extended systems
ChemPhysChem 6, 1815 (2005).
DOI: 10.1002/cphc.200400641
T. Thonhauser and G.D. Mahan
Predicted Raman spectra of Si [111] nanowires
Phys. Rev. B 71, 081307(R) (2005).
DOI: 10.1103/PhysRevB.71.081307
T. Thonhauser, G.D. Mahan, L. Zikatanov, and J. Roe
Improved supercooling in transient thermoelectrics
Appl. Phys. Lett. 85, 3247 (2004).
DOI: 10.1063/1.1806276
C. Ambrosch-Draxl, T. Thonhauser, and E.Ya. Sherman
The role of doping and pressure in Hg based high T_c
cuprates: A theoretical study
Current Appl. Phys. 8, 149 (2008).
DOI: 10.1016/j.cap.2007.04.016
V. Bellini, F. Manghi, T. Thonhauser, and C. Ambrosch-Draxl
Structure optimization effects on the electronic and
vibrational properties of Bi₂Sr₂CaCu₂O₈
Phys. Rev. B 69, 184508 (2004).
DOI: 10.1103/PhysRevB.69.184508
T. Thonhauser, T.J. Scheidemantel, and J.O. Sofo
Improved thermoelectric devices using bismuth alloys
Appl. Phys. Lett. 85, 588 (2004).
DOI: 10.1063/1.1775286
C. Ambrosch-Draxl, E.Y. Sherman, H. Auer, and T. Thonhauser
Hole doping and inhomogeneous charge distribution in
high T_c cuprates investigated from first principles
J. Supercond. 17, 215 (2004).
DOI: 10.1023/B:JOSC.0000021216.28351.e7
C. Ambrosch-Draxl , E.Ya. Sherman, H. Auer, and T. Thonhauser
Pressure-induced hole doping of the Hg-based cuprate superconductors
Phys. Rev. Lett. 92, 187004 (2004).
DOI: 10.1103/PhysRevLett.92.187004
T. Thonhauser, H. Auer, E.Ya. Sherman, and C. Ambrosch-Draxl
First-principles study of HgBa₂Ca_n-1Cu_nO_2n+2 under pressure
Phys. Rev. B 69, 104508 (2004).
DOI: 10.1103/PhysRevB.69.104508
C. Ambrosch-Draxl, E.Ya. Sherman, H. Auer, and T. Thonhauser
First-principles study on the creation of holes in high T_c cuprates
phys. stat. sol. (b) 241, 1199 (2004).
DOI: 10.1002/pssb.200304485
T. Thonhauser and G.D. Mahan
Phonon modes in Si [111] nanowires
Phys. Rev. B 69, 075213 (2004).
DOI: 10.1103/PhysRevB.69.075213
T. Thonhauser
Inﬂuence of negative pressure on thermoelectric properties of Sb₂Te₃
Solid State Commun. 129, 249 (2004).
DOI: 10.1016/j.ssc.2003.10.006
G.D. Mahan, G.S. Jeon, and T. Thonhauser
Influence of stress on thermoelectric properties of antimony telluride
Mat. Res. Soc. Symp. Proc. 793, S10.1.1 (2004).
DOI: 10.1557/PROC-793-S10.1
T. Thonhauser and G.D. Mahan
Influence of stress on the power factor of antimony telluride
Proceedings of the 22. International Conference on Thermoelectrics,
La Grande-Motte, France, IEEE, p. 19 (2003).
DOI: 10.1109/ICT.2003.1287439
T. Thonhauser, G.S. Jeon, G.D. Mahan, and J.O. Sofo
Stress-induced defects in Sb₂Te₃
Phys. Rev. B 68, 205207 (2003).
DOI: 10.1103/PhysRevB.68.205207
T.J. Scheidemantel, C. Ambrosch-Draxl, T. Thonhauser,
J.V. Badding, and J.O. Sofo
Transport coefﬁcients from ﬁrst-principles calculations
Phys. Rev. B 68, 125210 (2003).
DOI: 10.1103/PhysRevB.68.125210
T. Thonhauser, T.J. Scheidemantel, J.O. Sofo, J.V. Badding, and G.D. Mahan
Thermoelectric properties of Sb₂Te₃ under pressure and uniaxial stress
Phys. Rev. B 68, 085201 (2003).
DOI: 10.1103/PhysRevB.68.085201
T. Thonhauser and C. Ambrosch-Draxl
Doping dependence of the electronic structure and the
Raman-active modes in La_2-xBa_xCuO₄
Phys. Rev. B 67, 134508 (2003).
DOI: 10.1103/PhysRevB.67.134508
T. Thonhauser, C. Ambrosch-Draxl, and D.J. Singh
Stress and pressure within the linearized-augmented plane-wave method
Solid State Commun. 124, 275 (2002).
DOI: 10.1016/S0038-1098(02)00181-3
T. Thonhauser and C. Ambrosch-Draxl
Effect of Ba-doping on zone-boundary phonons in La₂CuO₄
Physica C 341-348, 281 (2000).
DOI: 10.1016/S0921-4534(00)00480-9