Works by Jenkins, Samantha

Results: 52

Electron Dynamics Induced by Circularly Polarized Laser Pulses in Im‐3m H3S in the Superconducting Pressure Regime.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 18, p. 1, doi. 10.1002/jcc.70173

By:

Tang, Lizhi;
Hong, Genwei;
Xu, Tianlv;
Früchtl, Herbert;
van Mourik, Tanja;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

Nutrition support in children discharged from the pediatric intensive care unit: A bi-national prospective cohort study (ePICUre).

Published in:

Journal of Pediatric Gastroenterology & Nutrition, 2025, v. 80, n. 1, p. 209, doi. 10.1002/jpn3.12387

By:

Winderlich, Jacinta;
Little, Bridget;
Oberender, Felix;
Bollard, Tessa;
Farrell, Tamara;
Jenkins, Samantha;
Landorf, Emma;
McCall, Andrea;
Menzies, Jessica;
O'Brien, Katie;
Rowe, Carla;
Sim, Kirsten;
van der Wilk, Melanie;
Woodgate, Jemma;
Paul, Eldho;
Udy, Andrew A.;
Ridley, Emma J.

Publication type:

Article

Beyond energetic and scalar measures: Next generation quantum theory of atoms in molecules.

Published in:

WIREs: Computational Molecular Science, 2022, v. 12, n. 6, p. 1, doi. 10.1002/wcms.1611

By:

Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

A Geometric Berry Phase Angle Induced in Im-3m H 3 S at 200 GPa by Ultra-Fast Laser Pulses.

Published in:

Symmetry (20738994), 2025, v. 17, n. 2, p. 299, doi. 10.3390/sym17020299

By:

Hong, Genwei;
Zhou, Xinjie;
He, Huan;
Xu, Tianlv;
Früchtl, Herbert;
van Mourik, Tanja;
Zhai, Yaxin;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

Controlling Achiral and Chiral Properties with an Electric Field: A Next-Generation QTAIM Interpretation.

Published in:

Symmetry (20738994), 2022, v. 14, n. 10, p. N.PAG, doi. 10.3390/sym14102075

By:

Yu, Wenjing;
Li, Zi;
Peng, Yuting;
Feng, Xinxin;
Xu, Tianlv;
Früchtl, Herbert;
van Mourik, Tanja;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

Characteristics of enteral and oral nutrition support among infants and young children in the pediatric intensive care unit: A descriptive cohort study.

Published in:

JPEN Journal of Parenteral & Enteral Nutrition, 2024, v. 48, n. 7, p. 803, doi. 10.1002/jpen.2672

By:

Winderlich, Jacinta;
Little, Bridget;
Oberender, Felix;
Bollard, Tessa;
Farrell, Tamara;
Jenkins, Samantha;
Landorf, Emma;
McCall, Andrea;
Menzies, Jessica;
O'Brien, Katie;
Rowe, Carla;
Sim, Kirsten;
van der Wilk, Melanie;
Woodgate, Jemma;
Paul, Eldho;
Udy, Andrew A.;
Ridley, Emma J.

Publication type:

Article

Structures, energies and bonding in neutral and charged Li microclusters.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4171, doi. 10.1007/s00894-012-1406-3

By:

Yepes, Diana;
Kirk, Steven;
Jenkins, Samantha;
Restrepo, Albeiro

Publication type:

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.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4225, doi. 10.1007/s00894-012-1408-1

By:

Mitra, Sivaprasad;
Chandra, Asit;
Gashnga, Pynsakhiat;
Jenkins, Samantha;
Kirk, Steven

Publication type:

Article

A bond, ring and cage resolved Poincaré–Hopf relationship for isomerisation reaction pathways.

Published in:

Molecular Physics, 2013, v. 111, n. 20, p. 3104, doi. 10.1080/00268976.2013.771798

By:

Jenkins, Samantha;
Liu, Zeyu;
Kirk, Steven R.

Publication type:

Article

The cis -effect using the topology of the electronic charge density.

Published in:

Molecular Physics, 2013, v. 111, n. 6, p. 793, doi. 10.1080/00268976.2012.745631

By:

Jenkins, Samantha;
Kirk, Steven R.;
Rong, Chunying;
Yin, Dulin

Publication type:

Article

Corrigendum: Chirality without Stereoisomers: Insight from the Helical Response of Bond Electrons.

Published in:

ChemPhysChem, 2022, v. 23, n. 5, p. 1, doi. 10.1002/cphc.202200032

By:

Xu, Tianlv;
Nie, Xing;
Li, Shuman;
Yang, Yong;
Früchtl, Herbert;
van Mourik, Tanja;
Kirk, Steven R.;
Paterson, Martin J.;
Shigeta, Yasuteru;
Jenkins, Samantha

Publication type:

Article

Chirality without Stereoisomers: Insight from the Helical Response of Bond Electrons.

Published in:

ChemPhysChem, 2021, v. 22, n. 19, p. 1989, doi. 10.1002/cphc.202100397

By:

Xu, Tianlv;
Nie, Xing;
Li, Shuman;
Yang, Yong;
Früchtl, Herbert;
van Mourik, Tanja;
Kirk, Steven R.;
Paterson, Martin J.;
Shigeta, Yasuteru;
Jenkins, Samantha

Publication type:

Article

Differentially Expressed mRNA Targets of Differentially Expressed miRNAs Predict Changes in the TP53 Axis and Carcinogenesis-Related Pathways in Human Keratinocytes Chronically Exposed to Arsenic.

Published in:

Toxicological Sciences, 2018, v. 162, n. 2, p. 645, doi. 10.1093/toxsci/kfx292

By:

Al-Eryani, Laila;
Waigel, Sabine;
Tyagi, Ashish;
Peremarti, Jana;
Jenkins, Samantha F;
Damodaran, Chendil;
States, J C

Publication type:

Article

miRNA expression profiles of premalignant and malignant arsenic-induced skin lesions.

Published in:

PLoS ONE, 2018, v. 13, n. 8, p. 1, doi. 10.1371/journal.pone.0202579

By:

Al-Eryani, Laila;
Jenkins, Samantha F.;
States, Vanessa A.;
Pan, Jianmin;
Malone, Janine C.;
Rai, Shesh N.;
Galandiuk, Susan;
Giri, Ashok K.;
States, J. Christopher

Publication type:

Article

Influence of an electric‐field on the topological stability of the neutral lithium dimer.

Published in:

International Journal of Quantum Chemistry, 2023, v. 123, n. 18, p. 1, doi. 10.1002/qua.27180

By:

Feng, Xinxin;
Azizi, Alireza;
Xu, Tianlv;
Yu, Wenjing;
Mi, Xiaopeng;
Lu, Hui;
Früchtl, Herbert;
van Mourik, Tanja;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

The chirality of isotopomers of glycine compared using next‐generation QTAIM.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 15, p. 1, doi. 10.1002/qua.26917

By:

Nie, Xing;
Yang, Yong;
Xu, Tianlv;
Biczysko, Malgorzata;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

Chirality–helicity of cumulenes: A non‐scalar charge density derived perspective.

Published in:

International Journal of Quantum Chemistry, 2022, v. 122, n. 10, p. 1, doi. 10.1002/qua.26884

By:

Xing, Hui;
Azizi, Alireza;
Momen, Roya;
Xu, Tianlv;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

Control of chirality, bond flexing and anharmonicity in an electric field.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 22, p. 1, doi. 10.1002/qua.26793

By:

Li, Zi;
Nie, Xing;
Xu, Tianlv;
Li, Shuman;
Yang, Yong;
Früchtl, Herbert;
van Mourik, Tanja;
Kirk, Steven R.;
Paterson, Martin J.;
Shigeta, Yasuteru;
Jenkins, Samantha

Publication type:

Article

Bond flexing, twisting, anharmonicity and responsivity for the infrared‐active modes of benzene.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 8, p. 1, doi. 10.1002/qua.26584

By:

Yang, Yong;
Xu, Tianlv;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

Fatigue and fatigue resistance in S1 excited state diarylethenes in electric fields.

Published in:

International Journal of Quantum Chemistry, 2021, v. 121, n. 6, p. 1, doi. 10.1002/qua.26527

By:

Nie, Xing;
Yang, Yong;
Xu, Tianlv;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

An explanation of the unusual strength of the hydrogen bond in small water clusters.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 19, p. 1, doi. 10.1002/qua.26361

By:

Li, Shuman;
Azizi, Alireza;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

Flip rearrangement in the water pentamer: Analysis of electronic structure.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 6, p. N.PAG, doi. 10.1002/qua.26124

By:

Xu, Tianlv;
Bin, Xin;
Kirk, Steven R.;
Wales, David J.;
Jenkins, Samantha

Publication type:

Article

Next‐generation quantum theory of atoms in molecules for the S1/S0 conical intersections in dynamics trajectories of a light‐driven rotary molecular motor.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 1, p. N.PAG, doi. 10.1002/qua.26062

By:

Wang, LiLing;
Azizi, Alireza;
Momen, Roya;
Xu, Tianlv;
Kirk, Steven R.;
Filatov, Michael;
Jenkins, Samantha

Publication type:

Article

Next‐generation quantum theory of atoms in molecules for the photochemical ring‐opening reactions of oxirane.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 16, p. N.PAG, doi. 10.1002/qua.25957

By:

Bin, Xin;
Azizi, Alireza;
Xu, Tianlv;
Kirk, Steven R.;
Filatov, Michael;
Jenkins, Samantha

Publication type:

Article

A 3‐D bonding perspective of the factors influencing the relative stability of the S1/S0 conical intersections of the penta‐2,4‐dieniminium cation (PSB3).

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 11, p. N.PAG, doi. 10.1002/qua.25903

By:

Bin, Xin;
Momen, Roya;
Xu, Tianlv;
Kirk, Steven R.;
Filatov, Michael;
Jenkins, Samantha

Publication type:

Article

Next‐generation quantum theory of atoms in molecules for the ground and excited state of the ring‐opening of cyclohexadiene.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 8, p. N.PAG, doi. 10.1002/qua.25862

By:

Tian, Tian;
Xu, Tianlv;
Kirk, Steven R.;
Filatov, Michael;
Jenkins, Samantha

Publication type:

Article

Stress tensor eigenvector following with next‐generation quantum theory of atoms in molecules.

Published in:

International Journal of Quantum Chemistry, 2019, v. 119, n. 7, p. N.PAG, doi. 10.1002/qua.25847

By:

Li, Jia Hui;
Huang, Wei Jie;
Xu, Tianlv;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

Next‐generation quantum theory of atoms in molecules for the ground and excited states of fulvene.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 22, p. N.PAG, doi. 10.1002/qua.25768

By:

Huang, Wei Jie;
Momen, Roya;
Azizi, Alireza;
Xu, Tianlv;
Kirk, Steven R.;
Filatov, Michael;
Jenkins, Samantha

Publication type:

Article

A vector‐based representation of the chemical bond for predicting competitive and noncompetitive torquoselectivity of thermal ring‐opening reactions.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 20, p. N.PAG, doi. 10.1002/qua.25707

By:

Azizi, Alireza;
Momen, Roya;
Morales‐Bayuelo, Alejandro;
Xu, Tianlv;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

A vector‐based representation of the chemical bond for the normal modes of benzene.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 19, p. 1, doi. 10.1002/qua.25698

By:

Huang, Wei Jie;
Azizi, Alireza;
Xu, Tianlv;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

Quinone‐based switches for candidate building blocks of molecular junctions with QTAIM and the stress tensor.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 16, p. 1, doi. 10.1002/qua.25676

By:

Xu, Tianlv;
Wang, Lingling;
Ping, Yang;
van Mourik, Tanja;
Früchtl, Herbert;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

Fatigue and photochromism S1 excited state reactivity of diarylethenes from QTAIM and the stress tensor.

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 13, p. 1, doi. 10.1002/qua.25565

By:

Yang, Ping;
Xu, Tianlv;
Momen, Roya;
Azizi, Alireza;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

The role of weak interactions in characterizing peptide folding preferences using a QTAIM interpretation of the Ramachandran plot (ϕ-ψ).

Published in:

International Journal of Quantum Chemistry, 2018, v. 118, n. 2, p. n/a, doi. 10.1002/qua.25456

By:

Momen, Roya;
Azizi, Alireza;
Wang, Lingling;
Yang, Ping;
Xu, Tianlv;
Kirk, Steven R.;
Li, Wenxuan;
Manzhos, Sergei;
Jenkins, Samantha

Publication type:

Article

A QTAIM and stress tensor perspective of large-amplitude motions of the tetrasulfur tetranitride S4N4 molecular graph.

Published in:

International Journal of Quantum Chemistry, 2016, v. 116, n. 13, p. 1025, doi. 10.1002/qua.25122

By:

Xu, Yuning;
Xu, Tianlv;
Jiajun, Dong;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

Response of the mechanical and chiral character of ethane to ultra‐fast laser pulses.

Published in:

Journal of Computational Chemistry, 2024, v. 45, n. 3, p. 150, doi. 10.1002/jcc.27225

By:

Mi, Xiao Peng;
Lu, Hui;
Xu, Tianlv;
Früchtl, Herbert;
van Mourik, Tanja;
Paterson, Martin J.;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

Scoring molecular wires subject to an ultrafast laser pulse for molecular electronic devices.

Published in:

Journal of Computational Chemistry, 2023, v. 44, n. 21, p. 1776, doi. 10.1002/jcc.27126

By:

Lu, Hui;
Azizi, Alireza;
Mi, Xiao Peng;
Wenjing, Yu;
Peng, Yuting;
Xu, Tianlv;
Früchtl, Herbert;
van Mourik, Tanja;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

Next generation quantum theory of atoms in molecules for the design of emitters exhibiting thermally activated delayed fluorescence with laser irradiation.

Published in:

Journal of Computational Chemistry, 2022, v. 43, n. 3, p. 206, doi. 10.1002/jcc.26783

By:

Zi Li;
Yong Yang;
Tianlv Xu;
Früchtl, Herbert;
van Mourik, Tanja;
Paterson, Martin J.;
Yasuteru Shigeta;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

Next‐generation QTAIM for scoring molecular wires in E‐fields for molecular electronic devices.

Published in:

Journal of Computational Chemistry, 2020, v. 41, n. 9, p. 913, doi. 10.1002/jcc.26137

By:

Azizi, Alireza;
Momen, Roya;
Früchtl, Herbert;
van Mourik, Tanja;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

The destabilization of hydrogen bonds in an external E‐field for improved switch performance.

Published in:

Journal of Computational Chemistry, 2019, v. 40, n. 21, p. 1881, doi. 10.1002/jcc.25843

By:

Xu, Tianlv;
Momen, Roya;
Azizi, Alireza;
Mourik, Tanja;
Früchtl, Herbert;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

QTAIM and stress tensor interpretation of the (H2O)5 potential energy surface.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 31, p. 2712, doi. 10.1002/jcc.24498

By:

Xu, Tianlv;
Farrell, James;
Xu, Yuning;
Momen, Roya;
Kirk, Steven R.;
Jenkins, Samantha;
Wales, David J.

Publication type:

Article

Distinguishing and quantifying the torquoselectivity in competitive ring-opening reactions using the stress tensor and QTAIM.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 31, p. 2722, doi. 10.1002/jcc.24499

By:

Guo, Huan;
Morales‐Bayuelo, Alejandro;
Xu, Tianlv;
Momen, Roya;
Wang, Lingling;
Yang, Ping;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

A QTAIM and stress tensor investigation of the torsion path of a light-driven fluorene molecular rotary motor.

Published in:

Journal of Computational Chemistry, 2016, v. 37, n. 29, p. 2588, doi. 10.1002/jcc.24487

By:

Hu, Ming Xing;
Xu, Tianlv;
Momen, Roya;
Huan, Guo;
Kirk, Steven R.;
Jenkins, Samantha;
Filatov, Michael

Publication type:

Article

A case of capillary malformation‐arteriovenous malformation and Ebstein's anomaly in a child with EphB4 mutation.

Published in:

Pediatric Dermatology, 2021, v. 38, n. 5, p. 1305, doi. 10.1111/pde.14723

By:

Sherwani, Yousuf;
Jenkins, Samantha;
Adelanwa, Ayodele;
Burch, David Marshall;
Chaudhuri, Nita Ray;
Zinn, Zachary

Publication type:

Article

The positive environmental impact of virtual isotretinoin management.

Published in:

Pediatric Dermatology, 2021, v. 38, n. 3, p. 613, doi. 10.1111/pde.14600

By:

Lee, Justin;
Yousaf, Ahmed;
Jenkins, Samantha;
Zaki, Mohammed Tamim;
Napier, Cecelia;
Abdul‐Aziz, Omar I.;
Zinn, Zachary

Publication type:

Article

Increased microRNA-34c abundance in Alzheimer's disease circulating blood plasma.

Published in:

Frontiers in Molecular Neuroscience, 2014, v. 7, p. 1, doi. 10.3389/fnmol.2014.00002

By:

Bhatnagar, Shephali;
Chertkow, Howard;
Schipper, Hyman M.;
Zongfei Yuan;
Shetty, Vikranth;
Jenkins, Samantha;
Jones, Timothy;
Wang, Eugenia

Publication type:

Article

Hydrophobic meddling in small water clusters.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2013, v. 132, n. 8, p. 1, doi. 10.1007/s00214-013-1376-2

By:

Hadad, C.;
Restrepo, Albeiro;
Jenkins, Samantha;
Ramírez, Frank;
David, Jorge

Publication type:

Article

The Cis -Effect Explained Using Next-Generation QTAIM.

Published in:

Molecules, 2022, v. 27, n. 18, p. 6099, doi. 10.3390/molecules27186099

By:

Peng, Yuting;
Yu, Wenjing;
Feng, Xinxin;
Xu, Tianlv;
Früchtl, Herbert;
van Mourik, Tanja;
Kirk, Steven R.;
Jenkins, Samantha

Publication type:

Article

Halogen and Hydrogen Bonding in Halogenabenzene/NH3 Complexes Compared Using Next-Generation QTAIM.

Published in:

Molecules, 2019, v. 24, n. 16, p. 2875, doi. 10.3390/molecules24162875

By:

Li, Shuman;
Xu, Tianlv;
van Mourik, Tanja;
Früchtl, Herbert;
Kirk, Steven R.;
Jenkins, Samantha;
Costa, Paulo Jorge

Publication type:

Article

Biphenyl: A stress tensor and vector-based perspective explored within the quantum theory of atoms in molecules.

Published in:

International Journal of Quantum Chemistry, 2015, v. 115, n. 23, p. 1678, doi. 10.1002/qua.25006

By:

Jenkins, Samantha;
Maza, Julio R.;
Xu, Tianlv;
Jiajun, Dong;
Kirk, Steven R.

Publication type:

Article

Quantum topological resolution of catalyst proficiency.

Published in:

International Journal of Quantum Chemistry, 2015, v. 115, n. 14, p. 875, doi. 10.1002/qua.24922

By:

Jenkins, Samantha;
Xiao, Chen ‐ Xia;
Xu, Tianlv;
Yin, Dulin;
Kirk, Steven R.;
Chass, Gregory A.

Publication type:

Article