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Journal Articles

Calculations of pathways of precise P incorporation into chlorinated Si(100) surface

T. V. Pavlova

J. Chem. Phys. 162, 194701 (2025)

https://doi.org/10.1063/5.0266110

Published: May 2025

View articletitled, Calculations of pathways of precise P incorporation into chlorinated Si(100) surface

Journal Articles

Coverage-dependent activation of CO over Ni/Cu(100) single atom alloys (SAAs)

Weiwen Meng, Ling Li, Rui Zhao, Yu Liu, Xuan Wang, Hengshan Qiu

J. Chem. Phys. 161, 014712 (2024)

https://doi.org/10.1063/5.0213809

Published: July 2024

View articletitled, Coverage-dependent activation of CO over Ni/Cu(100) single atom alloys (SAAs)

Journal Articles

Remote regulation on the hydration sites of adenine molecules via derivatization

Yuanqi Ding, Chi Zhang, Lei Xie, Wei Xu

J. Chem. Phys. 159, 221101 (2023)

https://doi.org/10.1063/5.0182990

Published: December 2023

View articletitled, Remote regulation on the hydration sites of adenine molecules via derivatization

Includes: Supplementary data

Journal Articles

Enhancing the reactivity of Si(100)–Cl toward PBr₃ by charging Si dangling bonds

T. V. Pavlova, V. M. Shevlyuga

J. Chem. Phys. 159, 214701 (2023)

https://doi.org/10.1063/5.0178757

Published: December 2023

View articletitled, Enhancing the reactivity of Si(100)–Cl toward PBr3 by charging Si dangling bonds

Includes: Supplementary data

Journal Articles

Vacancy diffusion on a brominated Si(100) surface: Critical effect of the dangling bond charge state

T. V. Pavlova, V. M. Shevlyuga

J. Chem. Phys. 157, 124705 (2022)

https://doi.org/10.1063/5.0102546

Published: September 2022

View articletitled, Vacancy diffusion on a brominated Si(100) surface: Critical effect of the dangling bond charge state

Includes: Supplementary data

Journal Articles

Nonequilibrium reaction rate theory: Formulation and implementation within the hierarchical equations of motion approach

Yaling Ke, Christoph Kaspar, André Erpenbeck, Uri Peskin, Michael Thoss

J. Chem. Phys. 157, 034103 (2022)

https://doi.org/10.1063/5.0098545

Published: July 2022

View articletitled, Nonequilibrium reaction rate theory: Formulation and implementation within the hierarchical equations of motion approach

Includes: Supplementary data

Journal Articles

Structural and electronic properties of C₆₀ fullerene network self-assembled on metal-covered semiconductor surfaces

A. N. Mihalyuk, T. V. Utas, S. V. Eremeev, C. R. Hsing, C. M. Wei, A. V. Zotov, A. A. Saranin

J. Chem. Phys. 154, 104703 (2021)

https://doi.org/10.1063/5.0040483

Published: March 2021

View articletitled, Structural and electronic properties of C60 fullerene network self-assembled on metal-covered semiconductor surfaces

Journal Articles

Spin-flip excitations induced by dehydrogenation in a magnetic single-molecule junction

Yu Wang, Xiaoguang Li, Jinlong Yang

J. Chem. Phys. 151, 224704 (2019)

https://doi.org/10.1063/1.5129288

Published: December 2019

View articletitled, Spin-flip excitations induced by dehydrogenation in a magnetic single-molecule junction

Journal Articles

Stability of functionalized platform molecules on Au(111)

Torben Jasper-Tönnies, Igor Poltavsky, Sandra Ulrich, Tobias Moje, Alexandre Tkatchenko, Rainer Herges, Richard Berndt

J. Chem. Phys. 149, 244705 (2018)

https://doi.org/10.1063/1.5059344

Published: December 2018

View articletitled, Stability of functionalized platform molecules on Au(111)

Includes: Supplementary data

Journal Articles

An extended chiral surface coordination network based on Ag₇-clusters

Katrine L. Svane, Mahdi S. Baviloliaei, Bjørk Hammer, Lars Diekhöner

J. Chem. Phys. 149, 164710 (2018)

https://doi.org/10.1063/1.5051510

Published: October 2018

View articletitled, An extended chiral surface coordination network based on Ag7-clusters

Journal Articles

Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111)

Melissa L. Liriano, Amanda M. Larson, Chiara Gattinoni, Javier Carrasco, Ashleigh E. Baber, Emily A. Lewis, Colin J. Murphy, Timothy J. Lawton, Matthew D. Marcinkowski, Andrew J. Therrien, Angelos Michaelides, E. Charles H. Sykes

J. Chem. Phys. 149, 034703 (2018)

https://doi.org/10.1063/1.5035500

Published: July 2018

View articletitled, Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111)

Journal Articles

Rotation and diffusion of naphthalene on Pt(111)

E. L. Kolsbjerg, G. Goubert, P. H. McBreen, B. Hammer

J. Chem. Phys. 148, 124703 (2018)

https://doi.org/10.1063/1.5017581

Published: March 2018

View articletitled, Rotation and diffusion of naphthalene on Pt(111)

Includes: Supplementary data

Journal Articles

Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au

Takashi Kumagai, Janina N. Ladenthin, Yair Litman, Mariana Rossi, Leonhard Grill, Sylwester Gawinkowski, Jacek Waluk, Mats Persson

J. Chem. Phys. 148, 102330 (2018)

https://doi.org/10.1063/1.5004602

Published: December 2017

View articletitled, Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au

Includes: Supplementary data

Journal Articles

Coverage dependent molecular assembly of anthraquinone on Au(111)

Andrew S. DeLoach, Brad R. Conrad, T. L. Einstein, Daniel B. Dougherty

J. Chem. Phys. 147, 184701 (2017)

https://doi.org/10.1063/1.4999623

Published: November 2017

View articletitled, Coverage dependent molecular assembly of anthraquinone on Au(111)

Journal Articles

Conformational adaptation and manipulation of manganese tetra(4-pyridyl)porphyrin molecules on Cu(111)

Xianwen Chen, Shulai Lei, Christian Lotze, Constantin Czekelius, Beate Paulus, Katharina J. Franke

J. Chem. Phys. 146, 092316 (2017)

https://doi.org/10.1063/1.4974313

Published: January 2017

View articletitled, Conformational adaptation and manipulation of manganese tetra(4-pyridyl)porphyrin molecules on Cu(111)

Journal Articles

Destructive quantum interference in electron transport: A reconciliation of the molecular orbital and the atomic orbital perspective

Xin Zhao, Victor Geskin, Robert Stadler

J. Chem. Phys. 146, 092308 (2017)

https://doi.org/10.1063/1.4972572

Published: December 2016

View articletitled, Destructive quantum interference in electron transport: A reconciliation of the molecular orbital and the atomic orbital perspective

Journal Articles

On the tautomerisation of porphycene on copper (111): Finding the subtle balance between van der Waals interactions and hybridisation

Dino Novko, Jean Christophe Tremblay, María Blanco-Rey

J. Chem. Phys. 145, 244701 (2016)

https://doi.org/10.1063/1.4972213

Published: December 2016

View articletitled, On the tautomerisation of porphycene on copper (111): Finding the subtle balance between van der Waals interactions and hybridisation

Journal Articles

Hydrogen-induced atomic structure evolution of the oxygen-chemisorbed Cu(110) surface

Weitao Shan, Qianqian Liu, Jonathan Li, Na Cai, Wissam A. Saidi, Guangwen Zhou

J. Chem. Phys. 145, 234704 (2016)

https://doi.org/10.1063/1.4972070

Published: December 2016

View articletitled, Hydrogen-induced atomic structure evolution of the oxygen-chemisorbed Cu(110) surface

Journal Articles

Soft versus hard junction formation for α-terthiophene molecular wires and their charge transfer complexes

Andrea Vezzoli, Iain M. Grace, Carly Brooke, Richard J. Nichols, Colin J. Lambert, Simon J. Higgins

J. Chem. Phys. 146, 092307 (2017)

https://doi.org/10.1063/1.4969077

Published: December 2016

View articletitled, Soft versus hard junction formation for α-terthiophene molecular wires and their charge transfer complexes

Includes: Supplementary data

Journal Articles

The interplay of covalency, hydrogen bonding, and dispersion leads to a long range chiral network: The example of 2-butanol

Melissa L. Liriano, Javier Carrasco, Emily A. Lewis, Colin J. Murphy, Timothy J. Lawton, Matthew D. Marcinkowski, Andrew J. Therrien, Angelos Michaelides, E. Charles H. Sykes

J. Chem. Phys. 144, 094703 (2016)

https://doi.org/10.1063/1.4941560

Published: March 2016

View articletitled, The interplay of covalency, hydrogen bonding, and dispersion leads to a long range chiral network: The example of 2-butanol

Includes: Supplementary data

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Calculations of pathways of precise P incorporation into chlorinated Si(100) surface

Coverage-dependent activation of CO over Ni/Cu(100) single atom alloys (SAAs)

Remote regulation on the hydration sites of adenine molecules via derivatization

Enhancing the reactivity of Si(100)–Cl toward PBr₃ by charging Si dangling bonds

Vacancy diffusion on a brominated Si(100) surface: Critical effect of the dangling bond charge state

Nonequilibrium reaction rate theory: Formulation and implementation within the hierarchical equations of motion approach

Structural and electronic properties of C₆₀ fullerene network self-assembled on metal-covered semiconductor surfaces

Spin-flip excitations induced by dehydrogenation in a magnetic single-molecule junction

Stability of functionalized platform molecules on Au(111)

An extended chiral surface coordination network based on Ag₇-clusters

Chirality at two-dimensional surfaces: A perspective from small molecule alcohol assembly on Au(111)

Rotation and diffusion of naphthalene on Pt(111)

Quantum tunneling in real space: Tautomerization of single porphycene molecules on the (111) surface of Cu, Ag, and Au

Coverage dependent molecular assembly of anthraquinone on Au(111)

Conformational adaptation and manipulation of manganese tetra(4-pyridyl)porphyrin molecules on Cu(111)

Destructive quantum interference in electron transport: A reconciliation of the molecular orbital and the atomic orbital perspective

On the tautomerisation of porphycene on copper (111): Finding the subtle balance between van der Waals interactions and hybridisation

Hydrogen-induced atomic structure evolution of the oxygen-chemisorbed Cu(110) surface

Soft versus hard junction formation for α-terthiophene molecular wires and their charge transfer complexes

The interplay of covalency, hydrogen bonding, and dispersion leads to a long range chiral network: The example of 2-butanol

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