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System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces

Chemphyschem, 2011-12, Vol.12 (17), p.3414-3420

2011

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Theoretical study of the adsorption of benzene on coinage metals

Beilstein journal of organic chemistry, 2014-08, Vol.10 (1), p.1775-1784

2014

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On the role of halides and thiols in additive-assisted copper electroplating

Electrochimica acta, 2013-02, Vol.89, p.537-548

2013

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Towards Allosteric Receptors: Adjustment of the Rotation Barrier of 2,2′-Bipyridine Derivatives

Chemistry : a European journal, 2009-03, Vol.15 (11), p.2572-2580

2009

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Theory and Experiment in Concert: Templated Synthesis of Amide Rotaxanes, Catenanes, and Knots

Chemistry : a European journal, 2004-10, Vol.10 (19), p.4777-4789

2004

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Substitution effect and effect of axle's flexibility at (pseudo-)rotaxanes

Beilstein journal of organic chemistry, 2014-06, Vol.10 (1), p.1299-1307

2014

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Implementation of empirical dispersion corrections to density functional theory for periodic systems

Journal of computational chemistry, 2012-09, Vol.33 (25), p.2023-2031

2012

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Theoretical study of weak chemical interactions in solid formamide

Chemical physics letters, 2011-05, Vol.508 (1-3), p.54-58

2011

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On the Carbene‐Like Reactions of Imidazolium Acetate Ionic Liquids: Can Theory and Experiments Agree?

European journal of organic chemistry, 2019-01, Vol.2019 (2-3), p.504-511

2019

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Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non‐Idle Environments

Advanced theory and simulations, 2021-04, Vol.4 (4), p.n/a

2021

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Role of functional groups in surface bonding of planar π -conjugated molecules

Physical review. B, Condensed matter and materials physics, 2012-12, Vol.86 (23), Article 235431

2012

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What Are the Reasons for the Kinetic Stability of a Mixture of H2 and O2?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-12, Vol.104 (51), p.12014-12020

2000

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Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations

Advanced theory and simulations, 2022-01, Vol.5 (1), p.n/a

2022

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Theoretical Investigation of Formamide Adsorption on Ag(111) Surfaces

Journal of physical chemistry. C, 2009-06, Vol.113 (24), p.10541-10547

2009

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Structure and Charge Transfer in Binary Ordered Monolayers of Two Sulfur-Containing Donor Molecules and TNAP on the Au(111) Surface

Journal of physical chemistry. C, 2014-02, Vol.118 (6), p.3035-3048

2014

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Uncovering Individual Hydrogen Bonds in Rotaxanes by Frequency Shifts

Journal of the American Chemical Society, 2010-01, Vol.132 (2), p.484-494

2010

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Frequency Analysis of Amide-Linked Rotaxane Mimetics

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2006-11, Vol.110 (47), p.12963-12970

2006

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Theoretical energetic and vibrational analysis of amide-templated pseudorotaxanes

Chemical physics, 2008-01, Vol.343 (2), p.186-199

2008

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Molecular Recognition between the Constituents of a Pseudorotaxane Studied by Scanning Tunneling Microscopy

Journal of physical chemistry. C, 2009-07, Vol.113 (29), p.12870-12877

2009

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Dendrimer Disassembly in the Gas Phase: A Cascade Fragmentation Reaction of Fréchet Dendrons

Chemistry : a European journal, 2009-07, Vol.15 (29), p.7139-7149

2009

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Highly Ordered 2D Hydrogen-Bonded Structures of a Tetralactam Macrocycle on the Au(111) Surface

Advanced functional materials, 2007-03, Vol.17 (4), p.513-519

2007

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Twofold Hydrogen Bridges as Observed in Amide-Templated Rotaxanes

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2003-11, Vol.107 (45), p.9634-9640

2003

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What Are the Reasons for the Kinetic Stability of a Mixture of H 2 and O 2 ?

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2000-12, Vol.104 (51), p.12014-12020

2000

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Role of functional groups in surface bonding of planar [pi]-conjugated molecules

Physical review. B, Condensed matter and materials physics, 2012-12, Vol.86 (23)

2012

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Function through Structure: An Atomistic View on Additive Ensemble Effects Relevant for the Damascene Process

Meeting abstracts (Electrochemical Society), 2011-03, Vol.MA2011-01 (27), p.1567-1567

2011

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System-Dependent Dispersion Coefficients for the DFT-D3 Treatment of Adsorption Processes on Ionic Surfaces

Theoretical study of the adsorption of benzene on coinage metals

On the role of halides and thiols in additive-assisted copper electroplating

Towards Allosteric Receptors: Adjustment of the Rotation Barrier of 2,2′-Bipyridine Derivatives

Theory and Experiment in Concert: Templated Synthesis of Amide Rotaxanes, Catenanes, and Knots

Substitution effect and effect of axle's flexibility at (pseudo-)rotaxanes

Implementation of empirical dispersion corrections to density functional theory for periodic systems

Theoretical study of weak chemical interactions in solid formamide

On the Carbene‐Like Reactions of Imidazolium Acetate Ionic Liquids: Can Theory and Experiments Agree?

Predicting Vibrational Spectroscopy for Flexible Molecules and Molecules with Non‐Idle Environments

Role of functional groups in surface bonding of planar π -conjugated molecules

What Are the Reasons for the Kinetic Stability of a Mixture of H2 and O2?

Benchmarking the Computational Costs and Quality of Vibrational Spectra from Ab Initio Simulations

Theoretical Investigation of Formamide Adsorption on Ag(111) Surfaces

Structure and Charge Transfer in Binary Ordered Monolayers of Two Sulfur-Containing Donor Molecules and TNAP on the Au(111) Surface

Uncovering Individual Hydrogen Bonds in Rotaxanes by Frequency Shifts

Frequency Analysis of Amide-Linked Rotaxane Mimetics

Theoretical energetic and vibrational analysis of amide-templated pseudorotaxanes

Molecular Recognition between the Constituents of a Pseudorotaxane Studied by Scanning Tunneling Microscopy

Dendrimer Disassembly in the Gas Phase: A Cascade Fragmentation Reaction of Fréchet Dendrons

Highly Ordered 2D Hydrogen-Bonded Structures of a Tetralactam Macrocycle on the Au(111) Surface

Twofold Hydrogen Bridges as Observed in Amide-Templated Rotaxanes

What Are the Reasons for the Kinetic Stability of a Mixture of H 2 and O 2 ?

Role of functional groups in surface bonding of planar [pi]-conjugated molecules

Function through Structure: An Atomistic View on Additive Ensemble Effects Relevant for the Damascene Process

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