The Cis-Effect Explained Using Next-Generation QTAIM
Peng, Yuting, Yu, Wenjing, Feng, Xinxin, Xu, Tianlv, Früchtl, Herbert, van Mourik, Tanja, Kirk, Steven R., Jenkins, Samantha
Published in Molecules (Basel, Switzerland) (18.09.2022)
Published in Molecules (Basel, Switzerland) (18.09.2022)
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Journal Article
QTAIM and Stress Tensor Characterization of Intramolecular Interactions Along Dynamics Trajectories of a Light-Driven Rotary Molecular Motor
Wang, Lingling, Huan, Guo, Momen, Roya, Azizi, Alireza, Xu, Tianlv, Kirk, Steven R, Filatov, Michael, Jenkins, Samantha
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.06.2017)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (29.06.2017)
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Journal Article
A QTAIM and stress tensor investigation of the torsion path of a light-driven fluorene molecular rotary motor
Hu, Ming Xing, Xu, Tianlv, Momen, Roya, Huan, Guo, Kirk, Steven R., Jenkins, Samantha, Filatov, Michael
Published in Journal of computational chemistry (05.11.2016)
Published in Journal of computational chemistry (05.11.2016)
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Journal Article
Ionic liquid-functionalized biochar sulfonic acid as a biomimetic catalyst for hydrolysis of cellulose and bamboo under microwave irradiation
Zhang, Chao, Fu, Zaihui, Liu, Ya Chun, Dai, Baohua, Zou, Yanhong, Gong, Xinglang, Wang, Yanlong, Deng, Xiaolin, Wu, Haitao, Xu, Qiong, Steven, Kirk R, Yin, Dulin
Published in Green chemistry : an international journal and green chemistry resource : GC (01.01.2012)
Published in Green chemistry : an international journal and green chemistry resource : GC (01.01.2012)
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Journal Article
Controlling Achiral and Chiral Properties with an Electric Field: A Next-Generation QTAIM Interpretation
Yu, Wenjing, Li, Zi, Peng, Yuting, Feng, Xinxin, Xu, Tianlv, Früchtl, Herbert, van Mourik, Tanja, Kirk, Steven R., Jenkins, Samantha
Published in Symmetry (Basel) (01.10.2022)
Published in Symmetry (Basel) (01.10.2022)
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Journal Article
Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density
Guevara-García, Alfredo, Echegaray, Eleonora, Toro-Labbe, Alejandro, Jenkins, Samantha, Kirk, Steven R, Ayers, Paul W
Published in The Journal of chemical physics (21.06.2011)
Published in The Journal of chemical physics (21.06.2011)
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Journal Article
Exploring hydrogen bond in the excited state leading toward intramolecular proton transfer: detailed analysis of the structure and charge density topology along the reaction path using QTAIM
Mitra, Sivaprasad, Chandra, Asit K., Gashnga, Pynsakhiat Miki, Jenkins, Samantha, Kirk, Steven R.
Published in Journal of molecular modeling (01.09.2012)
Published in Journal of molecular modeling (01.09.2012)
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Journal Article
Chirality–helicity of cumulenes: A non‐scalar charge density derived perspective
Xing, Hui, Azizi, Alireza, Momen, Roya, Xu, Tianlv, Kirk, Steven R., Jenkins, Samantha
Published in International journal of quantum chemistry (15.05.2022)
Published in International journal of quantum chemistry (15.05.2022)
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Journal Article
3-D bond-paths of QTAIM and the stress tensor in neutral lithium clusters, Lim (m = 2–5), presented on the Ehrenfest force molecular graph
Azizi, Alireza, Momen, Roya, Kirk, Steven R, Jenkins, Samantha
Published in Physical chemistry chemical physics : PCCP (01.01.2020)
Published in Physical chemistry chemical physics : PCCP (01.01.2020)
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Journal Article
Non-nuclear attractors in small charged lithium clusters, Limq (m = 2–5, q = ±1), with QTAIM and the Ehrenfest force partitioning
Azizi, Alireza, Momen, Roya, Xu, Tianlv, Kirk, Steven R, Jenkins, Samantha
Published in Physical chemistry chemical physics : PCCP (01.01.2018)
Published in Physical chemistry chemical physics : PCCP (01.01.2018)
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Journal Article
The response of the electronic structure to electronic excitation and double bond torsion in fulvene: a combined QTAIM, stress tensor and MO perspective
Jenkins, Samantha, Blancafort, Lluís, Kirk, Steven R, Bearpark, Michael J
Published in Physical chemistry chemical physics : PCCP (21.04.2014)
Published in Physical chemistry chemical physics : PCCP (21.04.2014)
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Journal Article
3-D bond-paths of QTAIM and the stress tensor in neutral lithium clusters, Li m (m = 2-5), presented on the Ehrenfest force molecular graph
Azizi, Alireza, Momen, Roya, Kirk, Steven R, Jenkins, Samantha
Published in Physical chemistry chemical physics : PCCP (02.01.2020)
Published in Physical chemistry chemical physics : PCCP (02.01.2020)
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Journal Article
The chirality of isotopomers of glycine compared using next‐generation QTAIM
Nie, Xing, Yang, Yong, Xu, Tianlv, Biczysko, Malgorzata, Kirk, Steven R., Jenkins, Samantha
Published in International journal of quantum chemistry (05.08.2022)
Published in International journal of quantum chemistry (05.08.2022)
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Journal Article
Fatigue and fatigue resistance in S1 excited state diarylethenes in electric fields
Nie, Xing, Yang, Yong, Xu, Tianlv, Kirk, Steven R., Jenkins, Samantha
Published in International journal of quantum chemistry (15.03.2021)
Published in International journal of quantum chemistry (15.03.2021)
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Journal Article