S. Kirk

发表

Molecular dynamics simulation of nanocolloidal amorphous silica particles: Part I.

M. Persson, Z. Abbas, S. Jenkins, 2007, The Journal of chemical physics.

Imidazolyl activated carbon refluxed with ethanediamine as reusable heterogeneous catalysts for Michael addition

D. Yin, Qiong Xu, Xianxiang Liu, 2018, RSC advances.

Chlorocuprate Ionic Liquid Functionalized Biochar Sulfonic Acid as an Efficiently Biomimetic Catalyst for Direct Hydrolysis of Bamboo under Microwave Irradiation

D. Yin, Z. Fu, Qiong Xu, 2013 .

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

S. Manzhos, Wenxuan Li, S. Jenkins, 2017, 1706.05658.

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

T. van Mourik, S. Jenkins, S. Kirk, 2019, Molecules.

Next‐generation quantum theory of atoms in molecules for the S 1 /S 0 conical intersections in dynamics trajectories of a light‐driven rotary molecular motor

M. Filatov, S. Jenkins, S. Kirk, 2019, International Journal of Quantum Chemistry.

Mixed Chiral and Achiral Character in Substituted Ethane: A Next Generation QTAIM Perspective

T. Mourik, S. Jenkins, S. Kirk, 2022, Chemical Physics Letters.

Molecular dynamics simulations of the aggregation of nanocolloidal amorphous silica monomers and dimers

D. Yin, M. Persson, S. Jenkins, 2011 .

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

S. Jenkins, S. Kirk, Roya Momen, 2018, International Journal of Quantum Chemistry.

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

S. Jenkins, S. Kirk, 2022, WIREs Computational Molecular Science.

Visible light-triggered vanadium-substituted molybdophosphoric acids to catalyze liquid phase oxygenation of cyclohexane to KA oil by nitrous oxide

D. Yin, Z. Fu, Haihong Zhao, 2016 .

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

M. Filatov, S. Jenkins, S. Kirk, 2019, International Journal of Quantum Chemistry.

Intramolecular mode coupling of the isotopomers of water: a non-scalar charge density-derived perspective.

Yong Boon Tan, S. Manzhos, Y. Shigeta, 2020, Physical chemistry chemical physics : PCCP.

A stress tensor eigenvector projection space for the (H 2 O) 5 potential energy surface

D. Wales, S. Jenkins, S. Kirk, 2017 .

Biomimetic conversion of α-pinene with H2O2 to sobrerol over V2O5: Dihydroxylation by a peroxo vanadium peracid vectoring gentle synergistic oxidation

D. Yin, Qiong Xu, L. Mao, 2020 .

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

S. Jenkins, S. Kirk, Alireza Azizi, 2018, International Journal of Quantum Chemistry.

Bamboo-derived porous biochar for efficient adsorption removal of dibenzothiophene from model fuel

D. Yin, Z. Fu, Debao Li, 2018 .

π-Extended "Earring" Porphyrins with Multiple Cavities and Near-Infrared Absorption.

Shubin Liu, Dongho Kim, M. Ma, 2016, Angewandte Chemie.

Azobenzene-Bridged Porphyrin Nanorings: Syntheses, Structures, and Photophysical Properties.

Shubin Liu, Y. Sung, Dongho Kim, 2015, Chemistry.

Identification of phases in scale-free networks

S. Jenkins, S. Kirk, 2004, cond-mat/0410528.

8-Quinolinolato iron(III)-catalyzed oxygenation of cyclohexane with hydrogen peroxide under heating or visible light irradiation

D. Yin, Z. Fu, Chunying Rong, 2014 .

Control of Chirality, Bond flexing and Anharmonicity in an Electric Field

Y. Shigeta, M. Paterson, T. Mourik, 2021, International Journal of Quantum Chemistry.

Quantum topological resolution of catalyst proficiency

D. Yin, G. Chass, S. Jenkins, 2015 .

Oxidation of cyclohexane to adipic acid catalyzed by Mn-doped titanosilicate with hollow structure

D. Yin, Qiong Xu, L. Mao, 2015 .

Vanadium‐Substituted Tungstophosphoric Acids as Efficient Catalysts for Visible‐Light‐Driven Oxygenation of Cyclohexane by Dioxygen

D. Yin, Z. Fu, Haihong Zhao, 2015 .

New non-metallic mesoporous SBA-15 catalyst with high selectivity for the gas-phase oxidation of cyclohexylamine to cyclohexanone oxime

D. Yin, L. Mao, Wen-Jun Yi, 2014 .

Preparation of Fe2O3 doped SBA-15 for vapor phase ortho-position C-alkylation of phenol with methanol

D. Yin, Z. Fu, Junyi Liu, 2017 .

Solvent-free selective oxidation of toluene by oxygen over MnOx/SBA-15 catalysts: Relationship between catalytic behavior and surface structure

D. Yin, L. Mao, S. Kirk, 2015 .

Highly efficient and recyclable alkylammonium hydrosulfate catalyst for formation of bisphenol F by condensation of phenol with formaldehyde

D. Yin, Z. Fu, Qiong Xu, 2016 .

Selective Catalytic Isomerization of β‐Pinene Oxide to Perillyl Alcohol Enhanced by Protic Tetraimidazolium Nitrate

D. Yin, Qiong Xu, Juan Zhao, 2021, ChemistryOpen.

Allylic oxidation of α-isophorone to keto-isophorone with molecular oxygen catalyzed by copper chloride in acetylacetone

D. Yin, Z. Fu, Qiong Xu, 2014 .

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

Samantha Jenkins, S. Mitra, Steven R Kirk, 2012, Journal of Molecular Modeling.

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

Tianlv Xu, Samantha Jenkins, Steven R. Kirk, 2016 .

Consideration of roles of commercial TiO2 pigments in aromatic polyurethane coating via the photodegradation of dimethyl toluene-2,4-dicarbamate in non-aqueous solution

D. Yin, Qiong Xu, Ningya Yu, 2015, Research on Chemical Intermediates.

Effective transformation of cellulose to 5-hydroxymethylfurfural catalyzed by fluorine anion-containing ionic liquid modified biochar sulfonic acids in water

D. Yin, Z. Fu, Anmin Zheng, 2016, Cellulose.

Direct cyclohexanone oxime synthesis via oxidation-oximization of cyclohexane with ammonium acetate.

D. Yin, L. Mao, Ling Peng, 2020, Chemical communications.

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

Wenjing Yu, T. Mourik, S. Jenkins, 2022, Symmetry.

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

M. Biczysko, S. Jenkins, S. Kirk, 2022, International Journal of Quantum Chemistry.

Chiral and Steric Effects in Ethane: A Next Generation QTAIM Interpretation

T. Mourik, S. Jenkins, S. Kirk, 2022, Chemical Physics Letters.

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

S. Jenkins, S. Kirk, Roya Momen, 2022, International Journal of Quantum Chemistry.

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

Y. Shigeta, M. Paterson, T. Mourik, 2021, Chemphyschem : a European journal of chemical physics and physical chemistry.

A comparison of QTAIM and the stress tensor for Chirality-Helicity equivalence in S and R stereoisomers

S. Jenkins, S. Kirk, Tianlv Xu, 2020 .

Chirality-Helicity Equivalence in the S and R Stereoisomers: A Theoretical Insight.

Yasuteru Shigeta, Tianlv Xu, Roya Momen, 2019, Journal of the American Chemical Society.

The Chirality of Isotopomers of Glycine Compared using Next-Generation QTAIM

M. Biczysko, S. Jenkins, S. Kirk, 2021, International Journal of Quantum Chemistry.

Chirality-Helicity of Cumulenes: A Non-Scalar Charge Density Derived Perspective

H. Xing, S. Jenkins, S. Kirk, 2021, International Journal of Quantum Chemistry.

QTAIM and stress tensor bond-path framework sets for the ground and excited states of fulvene

M. Filatov, S. Jenkins, S. Kirk, 2018, Chemical Physics Letters.

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

Tianlv Xu, Samantha Jenkins, Steven R. Kirk, 2018, International Journal of Quantum Chemistry.

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

Tianlv Xu, Roya Momen, Samantha Jenkins, 2018 .

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

Tianlv Xu, Samantha Jenkins, Steven R. Kirk, 2018, International Journal of Quantum Chemistry.

The normal modes of vibration of benzene from the trajectories of stress tensor eigenvector projection space

Tianlv Xu, Roya Momen, Samantha Jenkins, 2017 .

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

Lingling Wang, Ping Yang, Tianlv Xu, 2016, J. Comput. Chem..

The Cis-Effect Explained Using Next-Generation QTAIM

T. van Mourik, S. Jenkins, S. Kirk, 2022, Molecules.

Bond-path-rigidity and bond-path-flexibility of the ground state and first excited state of fulvene

M. Filatov, S. Jenkins, S. Kirk, 2021 .

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

S. Jenkins, S. Kirk, Tianlv Xu, 2020 .

Fatigue and fatigue resistance in S 1 excited state diarylethenes in electric fields

S. Jenkins, S. Kirk, Tianlv Xu, 2020 .

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

Tanja Van Mourik, Roya Momen, Herbert Früchtl, 2019, J. Comput. Chem..

Stress Tensor Eigenvector Following with Next-Generation Quantum Theory of Atoms in Molecules: Excited State Photochemical Reaction Path from Benzene to Benzvalene.

M. Paterson, Thomas Malcomson, S. Jenkins, 2019, The journal of physical chemistry. A.

The directional bonding of [1.1.1]propellane with next generation QTAIM

S. Jenkins, S. Kirk, Tianlv Xu, 2019, Chemical Physics Letters.

A 3‐D bonding perspective of the factors influencing the relative stability of the S1/S0conical intersections of the penta‐2,4‐dieniminium cation (PSB3)

M. Filatov, S. Jenkins, S. Kirk, 2019, International Journal of Quantum Chemistry.

Next generation QTAIM for the design of quinone-based switches

T. van Mourik, Tian Tian, S. Jenkins, 2019, Chemical Physics Letters.

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

Tianlv Xu, Roya Momen, Alireza Azizi, 2019, J. Comput. Chem..

Next-generation quantum theory of atoms in molecules for the ground and excited state of DHCL

M. Filatov, Tian Tian, S. Jenkins, 2018, Chemical Physics Letters.

Next-generation quantum theory of atoms in molecules for the ground and excited state of DHCL

M. Filatov, Tian Tian, S. Jenkins, 2018, Chemical Physics Letters.

A stress tensor and QTAIM perspective on the substituent effects of biphenyl subjected to torsion

Yuning Xu, Tianlv Xu, Roya Momen, 2016, J. Comput. Chem..

Dependence of the normal modes on the electronic structure of various phases of ice as calculated by ab initio methods

Samantha Jenkins, Steven R. Kirk, Ian Morrison, 2003 .

Synergistic hydrogen atom transfer with the active role of solvent: Preferred one-step aerobic oxidation of cyclohexane to adipic acid by N-hydroxyphthalimide

D. Yin, Qiong Xu, L. Mao, 2019, Journal of Catalysis.

Understanding Chemical Coupling in Cyclic Versus Compact Water Clusters with the Ehrenfest Force

H. Xing, S. Jenkins, S. Kirk, 2021 .

Photochemical ring-opening reactions of oxirane with the Ehrenfest force topology

M. Filatov, S. Jenkins, S. Kirk, 2021 .

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

S. Jenkins, S. Kirk, Alireza Azizi, 2020, International Journal of Quantum Chemistry.

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.

S. Jenkins, S. Kirk, Roya Momen, 2019, Physical chemistry chemical physics : PCCP.

Electronic stress as a guiding force for chemical bonding.

Paul W Ayers, Samantha Jenkins, Alfredo Guevara-García, 2014, Topics in current chemistry.

The Ehrenfest force topology: a physically intuitive approach for analyzing chemical interactions.

James S. M. Anderson, Paul W Ayers, Samantha Jenkins, 2013, Physical chemistry chemical physics : PCCP.

The mechanics of charge-shift bonds: A perspective from the electronic stress tensor

A. Toro‐Labbé, P. Ayers, S. Jenkins, 2011 .

Pointing the way to the products? Comparison of the stress tensor and the second-derivative tensor of the electron density.

Paul W. Ayers, Samantha Jenkins, Steven R. Kirk, 2011, The Journal of chemical physics.

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

Tianlv Xu, Samantha Jenkins, Steven R. Kirk, 2015 .

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

D. Yin, Chunying Rong, S. Jenkins, 2013 .

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

M. Filatov, S. Jenkins, S. Kirk, 2018, International Journal of Quantum Chemistry.

QTAIM and Stress Tensor Characterization of Intramolecular Interactions Along Dynamics Trajectories of a Light-Driven Rotary Molecular Motor.

Lingling Wang, Tianlv Xu, Roya Momen, 2017, The journal of physical chemistry. A.

11- cis retinal torsion: A QTAIM and stress tensor analysis of the S 1 excited state

Samantha Jenkins, Steven R. Kirk, Julio R. Maza, 2016 .

The 3-D bonding morphology of the infra-red active normal modes of benzene

Tianlv Xu, Samantha Jenkins, Steven R. Kirk, 2018, Chemical Physics Letters.

The response of the electronic structure to electronic excitation and double bond torsion in fulvene: a combined QTAIM, stress tensor and MO perspective.

Samantha Jenkins, Lluís Blancafort, Michael J Bearpark, 2014, Physical chemistry chemical physics : PCCP.

Exploration of the forbidden regions of the Ramachandran plot (ϕ-ψ) with QTAIM.

Sergei Manzhos, Tianlv Xu, Roya Momen, 2017, Physical chemistry chemical physics : PCCP.

A QTAIM perspective of the Si6Li6 potential energy surface using quantum topology phase diagrams

Julio R. Maza, S. Jenkins, S. Kirk, 2014 .

Biochar sulfonic acid immobilized chlorozincate ionic liquid: an efficiently biomimetic and reusable catalyst for hydrolysis of cellulose and bamboo under microwave irradiation

D. Yin, Z. Fu, Qiong Xu, 2014, Cellulose.

A Vector-Based Representation of the Chemical Bond for the Ground and Excited States of Fulvene

M. Filatov, S. Jenkins, S. Kirk, 2018 .

Structures, energies and bonding in neutral and charged Li microclusters

S. Jenkins, S. Kirk, Diana Yepes, 2012, Journal of Molecular Modeling.

Light-triggered oxy-chlorination of cyclohexane by metal chlorides

D. Yin, Z. Fu, Y. Meng, 2014 .

A non-nitric acid method of adipic acid synthesis: organic solvent- and promoter-free oxidation of cyclohexanone with oxygen over hollow-structured Mn/TS-1 catalysts

D. Yin, Qiong Xu, L. Mao, 2015 .

The role of hydrogen bonding in nanocolloidal amorphous silica particles in electrolyte solutions.

M. Persson, Z. Abbas, S. Jenkins, 2009, Journal of colloid and interface science.

An Investigation of Merging and Collapsing of Software Networks

Samantha Jenkins, Steven R. Kirk, S. Jenkins, 2007, Adv. Complex Syst..

A QTAIM exploration of the competition between hydrogen and halogen bonding in halogenated 1-methyluracil: water systems

T. Mourik, S. Jenkins, S. Kirk, 2016 .

Hydroxyl-assisted selective epoxidation of perillyl alcohol with hydrogen peroxide by vanadium-substituted phosphotungstic acid hinged on imidazolyl activated carbon

Qiong Xu, Juan Zhao, Xianxiang Liu, 2022, New Journal of Chemistry.

Molecular dynamics simulation of nanocolloidal amorphous silica particles: Part II.

M. Persson, Z. Abbas, S. Jenkins, 2007, The Journal of chemical physics.

Non-nuclear attractors in small charged lithium clusters, Limq (m = 2-5, q = ±1), with QTAIM and the Ehrenfest force partitioning.

S. Jenkins, S. Kirk, Roya Momen, 2018, Physical chemistry chemical physics : PCCP.

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

Mingxing Hu, Tianlv Xu, Roya Momen, 2016, J. Comput. Chem..

Software architecture graphs as complex networks: A novel partitioning scheme to measure stability and evolution

Samantha Jenkins, Steven R. Kirk, S. Jenkins, 2007, Inf. Sci..

Information theory-based software metrics and obfuscation

Samantha Jenkins, Steven R. Kirk, S. Jenkins, 2004, J. Syst. Softw..

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

S. Jenkins, S. Kirk, T. Xu, 2023, Journal of Computational Chemistry.

Tools for overcoming reliance on energy-based measures in chemistry: a tutorial review.

S. Jenkins, S. Kirk, 2023, Chemical Society reviews.

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

T. van Mourik, S. Jenkins, S. Kirk, 2023, International Journal of Quantum Chemistry.

Flip rearrangement in the water pentamer: Analysis of electronic structure

D. Wales, S. Jenkins, S. Kirk, 2020 .

Isomerization of the RPSB chromophore in the gas phase along the torsional pathways using QTAIM

M. Filatov, S. Jenkins, S. Kirk, 2017 .

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

Yuning Xu, Tianlv Xu, Roya Momen, 2016, J. Comput. Chem..

The Pt site reactivity of the molecular graphs of Au6Pt isomers

Tianlv Xu, Samantha Jenkins, Steven R. Kirk, 2013 .

Spanning QTAIM topology phase diagrams of water isomers W4, W5 and W6.

Samantha Jenkins, Albeiro Restrepo, D. Yin, 2011, Physical chemistry chemical physics : PCCP.

Spanning set of silica cluster isomer topologies from QTAIM.

Shubin Liu, Samantha Jenkins, Chunying Rong, 2011, The journal of physical chemistry. A.

Bond metallicity of materials from real space charge density distributions

Paul W. Ayers, Samantha Jenkins, Steven R. Kirk, 2009 .

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

T. Mourik, S. Jenkins, S. Kirk, 2023, J. Comput. Chem..

Non-nuclear attractors in small charged lithium clusters, Limq (m = 2-5, q = ±1), with QTAIM and the Ehrenfest force partitioning.

S. Jenkins, S. Kirk, Roya Momen, 2018, Physical chemistry chemical physics : PCCP.

The role of the natural transition orbital density in the S0 → S1 and S0 → S2 transitions of fulvene with next generation QTAIM

M. Filatov, M. Paterson, S. Jenkins, 2020 .

Software architecture graphs as complex networks: A novel partitioning scheme to measure stability and evolution

S. Jenkins, S. Kirk, 2007, Inf. Sci..

Azobenzene-Bridged Porphyrin Nanorings: Syntheses, Structures, and Photophysical Properties.

Shubin Liu, Y. Sung, Dongho Kim, 2015, Chemistry.