• Quantum Chemistry

Full List of Publications with a Quantum Chemistry theme.

Number of publications listed in category: 56

2022

2021

2020

2019

Reactivity of Polycyclic Aromatic Hydrocarbon Soot Precursors: Implications of Localized π-Radicals on Rim-Based Pentagonal Rings

Jacob W. Martin, Dingyu Hou, Angiras Menon, Laura Pascazio, Jethro Akroyd, Xiaoqing You, and Markus Kraft, The Journal of Physical Chemistry C 123(43), 26673-26682, (2019).

From database to knowledge graph - using data in chemistry

Angiras Menon, Nenad Krdzavac, and Markus Kraft, Current Opinion in Chemical Engineering 26, 33-37, (2019).

Topology of Disordered 3D Graphene Networks

Jacob W. Martin, Carla de Tomas, Irene Suarez-Martinez, Markus Kraft, and Nigel Marks, Physical Review Letters 123, 116105, (2019).

Optical band gap of cross-linked, curved, and radical polyaromatic hydrocarbons

Angiras Menon, Jochen Dreyer, Jacob W. Martin, Jethro Akroyd, John Robertson, and Markus Kraft, Physical Chemistry Chemical Physics 21, 16240-16251, (2019).

An Ontology and Semantic Web Service for Quantum Chemistry Calculations

Nenad Krdzavac, Sebastian Mosbach, Daniel Nurkowski, Philipp Buerger, Jethro Akroyd, Jacob W. Martin, Angiras Menon, and Markus Kraft, Journal of Chemical Information and Modeling 59(7), 3154-3165, (2019).

Dynamic polarity of curved aromatic soot precursors

Jacob W. Martin, Angiras Menon, Chung Ting Lao, Jethro Akroyd, and Markus Kraft, Combustion and Flame 206, 150-157, (2019).

Ion-Induced Soot Nucleation Using a New Potential for Curved Aromatics

Kimberly L. Bowal, Jacob W. Martin, Alston J. Misquitta, and Markus Kraft, Combustion Science and Technology 191(5-6), 747-765, (2019).

Extended first-principles thermochemistry for the oxidation of titanium tetrachloride

Philipp Buerger, Jethro Akroyd, and Markus Kraft, Combustion and Flame 199, 441-450, (2019).

Polar curved polycyclic aromatic hydrocarbons in soot formation

Jacob W. Martin, Kimberly L. Bowal, Angiras Menon, Radomir I. Slavchov, Jethro Akroyd, Sebastian Mosbach, and Markus Kraft, Proceedings of the Combustion Institute 37(1), 1117-1123, (2019).

2018

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2016

2015

2013

2012

2011

2010

2009

Modelling soot formation in a premixed flame using an aromatic-site soot model and an improved oxidation rate

Matthew S. Celnik, Markus Sander, Abhijeet Raj, Richard H. West, and Markus Kraft, Proceedings of the Combustion Institute 32, 639-646, (2009).

The simultaneous reduction of nitric oxide and soot in emissions from diesel engines

Markus Sander, Abhijeet Raj, Oliver R. Inderwildi, Markus Kraft, Sven Kureti, and Henning Bockhorn, Carbon 47, 866-875, (2009).

A statistical approach to develop a detailed soot growth model using PAH characteristics

Abhijeet Raj, Matthew S. Celnik, Raphael Shirley, Markus Sander, Robert I. A. Patterson, Richard H. West, and Markus Kraft, Combustion and Flame 156, 896-913, (2009).

First-Principles Thermochemistry for Silicon Species in the Decomposition of Tetraethoxysilane

Weerapong Phadungsukanan, Shraddha Shekar, Raphael Shirley, Markus Sander, Richard H. West, and Markus Kraft, Journal of Physical Chemistry A 113(31), 9041-9049, (2009).

A detailed kinetic model for combustion synthesis of titania from TiCl4

Richard H. West, Raphael Shirley, Markus Kraft, C. F. Goldsmith, and William H. Green, Combustion and Flame 156, 1764-1770, (2009).

First-Principles Thermochemistry for the Combustion of a TiCl4 and AlCl3 Mixture

Raphael Shirley, Yaoyao Liu, Tim Totton, Richard H. West, and Markus Kraft, Journal of Physical Chemistry A 113, 13790-13796, (2009).

Experimental and modeling study of laminar flame speed and non-premixed counterflow ignition of n-heptane

Andrew J. Smallbone, W. Liu, C. K. Law, Xiaoqing You, and Hai Wang, Proceedings of the Combustion Institute 32, 1245-1252, (2009).

2007