Publications by authors named "Michael Springborg"

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DFT evaluation of structural, electronic and variation properties for complex carbohydrates with biological interest.
Khadidja Adjir, Majda Sekkal-Rahal, Michael Springborg

J Biomol Struct Dyn· July 2023

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The shape effect and its consequences for polar surfaces and for heterogeneous catalysis.
Michael Springborg, Meijuan Zhou, Bernard Kirtman

Phys Chem Chem Phys· May 2023

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Properties of Naked Silver Clusters with Up to 100 Atoms as Found with Embedded-Atom and Density-Functional Calculations.
Shivangi Garg, Navjot Kaur, Neetu Goel, Mohammad Molayem, Valeri G Grigoryan, Michael Springborg

Molecules· April 2023

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Mechanistic insights into aerobic oxidative cleavage of glycol catalyzed by an Anderson-type polyoxometalate [IMoO].
Meriem Almi, Meijuan Zhou, Amar Saal, Michael Springborg

J Mol Model· January 2023

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Theoretical Study on Non-Linear Optics Properties of Polycyclic Aromatic Hydrocarbons and the Effect of Their Intercalation with Carbon Nanotubes.
Imane Khelladi, Michael Springborg, Ali Rahmouni, Redouane Chadli, Majda Sekkal-Rahal

Molecules· December 2022

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Nonlinear optical properties DFT calculations of polyacethylene and copolymers models substituted with aldimines chromophores as side chains.
Fatima-Zohra Benchehaima, Michael Springborg, Majda Sekkal Rahal

J Comput Chem· September 2022

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Efficient model photosensitizers based on metallocenyl complexes with thiophene-N = N-pyrimidine as π-conjugated bridge and cyanoacrylate as an anchoring group: a density functional theory study.
Amina C Berrekhchi-Berrahma, Michael Springborg, Meijuan Zhou, Abdelghani Haddou, Majda Sekkal Rahal

J Mol Model· July 2022

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Role of the Backbone when Optimizing Functional Groups─A Theoretical Study Based on an Improved Inverse-Design Approach.
Chencheng Fan, Mohammad Molayem, Michael Springborg, Moritz Kick, Yaqing Feng

J Phys Chem A· February 2022

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Kinetics and Thermodynamics of CO Oxidation by (TiO).
Navjot Kaur, Neetu Goel, Michael Springborg, Mohammad Molayem

Molecules· October 2021

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Optimizing small conjugated molecules for solar-cell applications using an inverse-design method.
Abdullah S Khazaal, Michael Springborg, Chencheng Fan, Kai Huwig

J Mol Graph Model· November 2020

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Competition between tubular, planar and cage geometries: a complete picture of structural evolution of B (n = 31-50) clusters.
Xue Wu, Linwei Sai, Si Zhou, Panwang Zhou, Maodu Chen, Michael Springborg

Phys Chem Chem Phys· June 2020

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Theoretical study of the mechanism behind the site- and enantio-selectivity of C-H functionalization catalysed by chiral dirhodium catalyst.
Meijuan Zhou, Michael Springborg

Phys Chem Chem Phys· May 2020

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Ultranarrow heterojunctions of armchair-graphene nanoribbons as resonant-tunnelling devices.
F Sánchez-Ochoa, Jie Zhang, Yueyao Du, Zhiwei Huang, G Canto, Michael Springborg

Phys Chem Chem Phys· December 2019

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Density Functional Theory Descriptors for Ionic Liquids and the Introduction of a Coulomb Correction.
Frederik Philippi, Anna Quinten, Daniel Rauber, Michael Springborg, Rolf Hempelmann

J Phys Chem A· May 2019

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Temperature and isomeric effects in nanoclusters.
Valeri G Grigoryan, Michael Springborg

Phys Chem Chem Phys· March 2019

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Application of an inverse-design method to optimizing porphyrins in dye-sensitized solar cells.
Chencheng Fan, Michael Springborg, Yaqing Feng

Phys Chem Chem Phys· March 2019

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Density Functional Theory Descriptors for Ionic Liquids and the Charge-Transfer Interpretation of the Haven Ratio.
Frederik Philippi, Daniel Rauber, Michael Springborg, Rolf Hempelmann

J Phys Chem A· January 2019

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A structural DFT study of MM, GG, MG, and GM alginic acid disaccharides and reactivity of the MG metallic complexes.
Lahcène Bekri, Mourad Zouaoui-Rabah, Michael Springborg, Majda Sekkal Rahal

J Mol Model· October 2018

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Structure and stability of propellane-like E.
Ann-Christin Andres, Julian Beckmann, Lukas Klemmer, Stephan Muth, David Scheschkewitz, Michael Springborg

J Mol Model· July 2018

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From properties to materials: An efficient and simple approach.
Kai Huwig, Chencheng Fan, Michael Springborg

J Chem Phys· December 2017

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Surface effects on converse piezoelectricity of crystals.
Mohammad Molayem, Michael Springborg, Bernard Kirtman

Phys Chem Chem Phys· September 2017

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Electronic orbital response of regular extended and infinite periodic systems to magnetic fields. I. Theoretical foundations for static case.
Michael Springborg, Mohammad Molayem, Bernard Kirtman

J Chem Phys· September 2017

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Computational study of the reactivity of cytosine derivatives.
Jihène Jerbi, Michael Springborg

J Comput Chem· May 2017

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Growth patterns and structural motifs of cadmium clusters with up to 60 atoms: disordered or not?
Stephan Kohaut, Michael Springborg

Phys Chem Chem Phys· October 2016

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Energetic, Structural, and Vibrational Properties of 4,4'-Methylenediphenyl Diisocyanate with Relevance for Adhesion.
Max Ramírez, Jorge Vargas, Michael Springborg

J Phys Chem A· June 2016

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