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List of works by Kwang Soo Kim

(R)-lipo-diaza-18-crown-6 self-assembled monolayer as a selective serotonin receptor

scientific article

2-Dimensional Analytic Approach for Anion Differentiation with Chromofluorogenic Receptors

scientific article published on 12 June 2007

A Facile Route for Patterned Growth of Metal-Insulator Carbon Lateral Junction through One-Pot Synthesis

scientific article published on 10 July 2015

A New Perspective on the Role of A-Site Cations in Perovskite Solar Cells

A Radical Polymer as a Two‐Dimensional Organic Half Metal ⬇️

scientific article published on October 25, 2010

A calix[4]imidazolium[2]pyridine as an anion receptor

scientific article published in May 2005

A combined spectroscopic and ab initio investigation of phenylacetylene-methylamine complex. Observation of σ and π type hydrogen-bonded configurations and fluorescence quenching by weak C-H···N hydrogen bonding.

scientific article

A highly selective fluorescent chemosensor for guanosine-5′-triphosphate via excimer formation in aqueous solution of physiological pH ⬇️

scientific article published on January 5, 2012

A new type of helix pattern in polyalanine peptide

scientific article published in January 2001

A new type of ionophore family utilizing the cation-olefinic pi interaction: theoretical study of [n]beltenes.

scientific article

A pi-stacked phenylacetylene and 1,3,5-triazine heterodimer: a combined spectroscopic and ab initio investigation

scientific article published on 20 October 2009

A “turn-on” fluorescent probe for the detection of permanganate in aqueous media

scientific article published on 01 January 2019

Ab Initio Molecular Dynamics Simulations of an Excited State of X-(H2O)3(X = Cl, I) Complex

article

Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction.

scientific article

Ab initio studies of π-water tetramer complexes: Evolution of optimal structures, binding energies, and vibrational spectra of π-(H2O)n (n=1–4) complexes

article

Ab initio study of hydrated potassium halides KX(H2O)1–6 (X=F,Cl,Br,I)

scientific article published on 01 April 2007

Ab initio study of hydrated sodium halides NaX(H2O)1–6 (X=F, Cl, Br, and I)

scientific article published on 01 January 2006

Ab initio study of the complexation of benzene with ammonium cations

Ab initio study of the isomerization of retinal chromophore and its derivatives

Ab initiostudies of neutral and anionic p-benzoquinone–water clusters

Accelerated Bone Regeneration by Two-Photon Photoactivated Carbon Nitride Nanosheets

scientific article

Accurate Description of Nuclear Quantum Effects with High-Order Perturbed Path Integrals (HOPPI)

scientific article published on 22 January 2020

Adsorption of Carbon Tetrahalides on Coronene and Graphene

Ambipolar memory devices based on reduced graphene oxide and nanoparticles

scientific article

An Imidazolium-Based Fluorescent Cyclophane for the Selective Recognition of Iodide

article

An electrochemically controllable nanomechanical molecular system utilizing edge-to-face and face-to-face aromatic interactions

scientific article published in October 2002

An ultra-sensitive, flexible and transparent gas detection film based on well-ordered flat polypyrrole on single-layered graphene

Anharmonicity-Driven Rashba Cohelical Excitons Break Quantum Efficiency Limitation

scientific article published on 18 December 2020

Anion Binding by Electron-Deficient Arenes Based on Complementary Geometry and Charge Distribution

Anisole-(H2O)n (n=1–3) complexes: An experimental and theoretical investigation of the modulation of optimal structures, binding energies, and vibrational spectra in both the ground and first excited states

article

Anisotropic and amphoteric characteristics of diverse carbenes

scientific article published on 01 May 2018

Anomalous Ambipolar Transport of Organic Semiconducting Crystals via Control of Molecular Packing Structures.

scientific article published on 2 August 2017

Anomalous behavior of mercury in one dimension: Density-functional calculations

scholarly article in Physical Review B, vol. 71 no. 11, March 2005

Anthracene derivatives bearing thiourea and glucopyranosyl groups for the highly selective chiral recognition of amino acids: opposite chiral selectivities from similar binding units

scientific article published on 6 December 2007

Anthracene derivatives bearing two urea groups as fluorescent receptors for anions

Antiferromagnetic spin ordering in the dissociative adsorption of H2 on Si(001): Density-functional calculations

scientific article published on 01 December 2009

Antimony Nanowires Self-Assembled from Sb Nanoparticles

scholarly article by Ye Wu Wang et al published October 2004 in Journal of Physical Chemistry

Antimony(III) Sulfide Thin Films as a Photoanode Material in Photocatalytic Water Splitting

scientific article published on 22 March 2016

Aqua dissociation nature of cesium hydroxide

scientific article published on 01 July 2004

Aromatic Excimers: Ab Initio and TD-DFT Study

scientific article published on 7 November 2012

Aromatic pi-pi interaction mediated by a metal atom: structure and ionization of the bis(eta(6)-benzene)chromium-benzene cluster

scientific article published on 4 June 2010

Assembling Phenomena of Calix[4]hydroquinone Nanotube Bundles by One-Dimensional Short Hydrogen Bonding and Displaced π−π Stacking

scientific article published on 01 November 2002

Atomic structure and energetics of adsorbed water on the NaCl(001) surface

scholarly article in Physical Review B, vol. 69 no. 23, June 2004

Band and bonding characteristics of N2+ ion-doped graphene

scholarly article in RSC Advances, vol. 6 no. 88, 2016

Binary complexes of tertiary amines with phenylacetylene. Dispersion wins over electrostatics

scientific article published on 13 April 2010

Brueckner-Goldstone quantum Monte Carlo for correlation energies and quasiparticle energy bands of one-dimensional solids

scholarly article in Physical Review B, vol. 90 no. 20, November 2014

CO capture and conversion to HOCO radical by ionized water clusters

scientific article published on 27 March 2014

CO2 Capturing Mechanism in Aqueous Ammonia: NH3-Driven Decomposition−Recombination Pathway

Calix[n]imidazolium as a new class of positively charged homo-calix compounds

scientific article published on January 2013

Can Electron-Rich π Systems Bind Anions?

Carbon nanotube, graphene, nanowire, and molecule-based electron and spin transport phenomena using the nonequilibrium Green's function method at the level of first principles theory

scientific article published in May 2008

Catalytic Mechanism of Enzymes: Preorganization, Short Strong Hydrogen Bond, and Charge Buffering†

scientific article published on 01 April 2002

Catalytic role of enzymes: short strong H-bond-induced partial proton shuttles and charge redistributions.

scientific article published on June 2000

Cation−π Interactions: A Theoretical Investigation of the Interaction of Metallic and Organic Cations with Alkenes, Arenes, and Heteroarenes

article

Cation−π−Anion Interaction: A Theoretical Investigation of the Role of Induction Energies

scientific article published on 26 July 2007

Characterization of weak NH-pi intermolecular interactions of ammonia with various substituted pi-systems

scientific article published in April 2006

Charge-Transfer-to-Solvent-Driven Dissolution Dynamics of I-(H2O)2-5upon Excitation: Excited-State ab Initio Molecular Dynamics Simulations

article

Chiral transformation in protonated and deprotonated adipic acids through multistep internal proton transfer

scientific article published in September 2010

Choosing a density functional for modeling adsorptive hydrogen storage: reference quantum mechanical calculations and a comparison of dispersion-corrected density functionals.

scientific article published on March 2015

Chromium Porphyrin Arrays As Spintronic Devices ⬇️

scientific article published on May 25, 2011

Comparison of arsenic acid with phosphoric acid in the interaction with a water molecule and an alkali/alkaline-earth metal cation

scientific article published on September 16, 2011

Comparison of cationic, anionic and neutral hydrogen bonded dimers

scientific article published on 20 April 2010

Complete basis set limit of Ab initio binding energies and geometrical parameters for various typical types of complexes

scientific article published in June 2008

Comprehensive Energy Analysis for Various Types of π-Interaction

article

Control of Graphene Field‐Effect Transistors by Interfacial Hydrophobic Self‐Assembled Monolayers ⬇️

scientific article published on July 4, 2011

Controllable n-Type Doping on CVD-Grown Single- and Double-Layer Graphene Mixture

Controlling metal nanotoppings on the tip of silicide nanostructures.

scientific article

Convergence Acceleration of Parallel Monte Carlo Second-Order Many-Body Perturbation Calculations Using Redundant Walkers

scientific article published on 10 September 2013

Coordinate space translation technique for simulation of electronic process in the ion–atom collision

scientific article published on 01 April 2011

Corrigendum: Selective self-assembly and characterization of GaN nanopyramids on m-plane InGaN/GaN quantum disks

scholarly article published in Nanotechnology

Counterintuitive Coulomb hole around the bond midplane

scientific article published on 01 May 2010

Covalent versus Charge Transfer Modification of Graphene/Carbon-Nanotubes with Vitamin B1: Co/N/S–C Catalyst toward Excellent Oxygen Reduction

scientific article published on 14 June 2016

Cumulant expansion and analytic continuation in Monte Carlo simulation of classical Lennard-Jones clusters

scientific article published on 2 November 2012

Cyameluric Acid as Anion-π Type Receptor for ClO4−and NO3−: π-Stacked and Edge-to-Face Structures

De novo design approach based on nanorecognition toward development of functional molecules/materials and nanosensors/nanodevices

article

Density functional theory based study of molecular interactions, recognition, engineering, and quantum transport in π molecular systems.

scientific article published on 22 October 2014

Description of ground and excited electronic states by ensemble density functional method with extended active space

scientific article published in August 2017

Design of Carbene-Based Organocatalysts for Nitrogen Fixation: Theoretical Study

scientific article

Diameter- and Length-Dependent Volume Plasmon Excitation of Bismuth Nanorods Investigated by Electron Energy Loss Spectroscopy

scholarly article by Yewu Wang et al published August 2007 in Chemistry of Materials

Differences in structure, energy, and spectrum between neutral, protonated, and deprotonated phenol dimers: comparison of various density functionals with ab initio theory

Direct Nonadiabatic Dynamics by Mixed Quantum-Classical Formalism Connected with Ensemble Density Functional Theory Method: Application to trans-Penta-2,4-dieniminium Cation

scientific article published on 16 August 2018

Dissociation chemistry of hydrogen halides in water

scientific article published on 01 May 2004

Dissolution nature of cesium fluoride by water molecules

scientific article published in March 2006

Dissolution nature of the lithium hydroxide by water molecules

scientific article published on 01 August 2005

Dissolution of a base (RbOH) by water clusters

scientific article published on 01 September 2004

Do N-heterocyclic aromatic rings prefer π-stacking?

scientific article published on 01 March 2011

Dynamics and structural changes of small water clusters on ionization

article

Effect of dimensionality on the electronic structure of Cu, Ag, and Au

scholarly article in Physical Review B, vol. 68 no. 3, July 2003

Effect of dimensionality on transition-metal elements of groups 3–7

scholarly article in Physical Review B, vol. 74 no. 17, November 2006

Effect of electrodes on electronic transport of molecular electronic devices

scientific article published in April 2009

Effects of an electric field on interaction of aromatic systems

scientific article published on 23 December 2015

Efficient CO Oxidation by 50-Facet Cu2O Nanocrystals Coated with CuO Nanoparticles

scientific article published on 27 December 2016

Efficient electron dynamics with the planewave-based real-time time-dependent density functional theory: absorption spectra, vibronic electronic spectra, and coupled electron-nucleus dynamics

scientific article published in December 2011

Efficient separation of C2 hydrocarbons in a permanently porous hydrogen-bonded organic framework

scientific article published on 01 August 2018

Eigen and Zundel forms of small protonated water clusters: structures and infrared spectra

scientific article published on 2 October 2007

Electric field effects on water clusters (n=3–5): Systematic ab initio study of structures, energetics, and transition states

scientific article published on 01 March 2006

Electron Transport in Graphene Nanoribbon Field-Effect Transistor under Bias and Gate Voltages: Isochemical Potential Approach

scientific article published on 14 June 2016

Electron pair density in the lowest 1Σu+ and 1Σg+ states of H2

scientific article published on 01 August 2011

Electronic structure of silver subnanowires in self-assembled organic nanotubes: Density functional calculations

article

Engineered Carbon-Nanomaterial-Based Electrochemical Sensors for Biomolecules.

scientific article

Enhanced Cr(vi) removal using iron nanoparticle decorated graphene ⬇️

scientific article published on August 4, 2011

Enhanced differentiation of human neural stem cells into neurons on graphene

scientific article published on 8 August 2011

Environmental applications using graphene composites: water remediation and gas adsorption.

scientific article published on 14 March 2013

Extended Drude model analysis of noble metals

article

Extracting subnanometer single shells from ultralong multiwalled carbon nanotubes

scientific article published on 26 September 2005

Extremely stable graphene electrodes doped with macromolecular acid.

scientific article published on 23 May 2018

Fast benchtop visualization of graphene grain boundaries using adhesive properties of defects ⬇️

scientific article published on May 13, 2013

First-Principles Modeling of Non-Covalent Interactions in Supramolecular Systems: The Role of Many-Body Effects

scientific article published on 18 October 2012

First-order and continuous melting transitions in two-dimensional Lennard-Jones systems and repulsive disks

scientific article published on 01 February 2019

Fluorescent GTP-sensing in aqueous solution of physiological pH.

scientific article

Fluorescent imidazolium receptors for the recognition of pyrophosphate

article published in 2006

Fluorescent imidazolium-based cyclophane for detection of guanosine-5'-triphosphate and I(-) in aqueous solution of physiological pH.

scientific article

Fluorobenzene and p-difluorobenzene microsolvated by methanol: An infrared spectroscopic and ab initio theoretical investigation

article published in 2000

Fluorogenic sensing of CH3CO2− and H2PO4− by ditopic receptor through conformational change

scientific article published on 01 February 2012

Fulgides as Light-Driven Molecular Rotary Motors: Computational Design of a Prototype Compound

scientific article published on 21 August 2018

Fullerol-titania charge-transfer-mediated photocatalysis working under visible light

scientific article published in October 2009

Functional molecules and materials by π-Interaction based quantum theoretical design

scientific article published on 18 February 2016

Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications

scientific article published on 14 November 2012

Gap Opening of Graphene by Dual FeCl3-Acceptor and K-Donor Doping

Geometrical and Electronic Characteristics of AunO2–(n= 2–7)

Geometrical and Electronic Structures of Gold, Silver, and Gold−Silver Binary Clusters: Origins of Ductility of Gold and Gold−Silver Alloy Formation

Graphene Spin-Valve Device Grown Epitaxially on the Ni(111) Substrate: A First Principles Study

Graphene and Graphene Analogs toward Optical, Electronic, Spintronic, Green-Chemical, Energy-Material, Sensing, and Medical Applications.

scientific article

Graphene edges and beyond: temperature-driven structures and electromagnetic properties

scientific article published on May 2015

Graphene nanonet for biological sensing applications ⬇️

scientific article published on August 21, 2013

Graphene-SnO2 composites for highly efficient photocatalytic degradation of methylene blue under sunlight

scientific article published on 15 August 2012

Graphene‐Encapsulated Nanoparticle‐Based Biosensor for the Selective Detection of Cancer Biomarkers ⬇️

scientific article published on April 5, 2011

Graphene–nanowire hybrid structures for high-performance photoconductive devices

Ground state structures and excited state dynamics of pyrrole-water complexes: ab initio excited state molecular dynamics simulations

scientific article published on January 2008

H2-Binding by Neutral and Multiply Charged Titaniums: Hydrogen Storage Capacity of Titanium Mono- and Dications

scholarly article by Han Myoung Lee et al published 12 April 2011 in Journal of Chemical Theory and Computation

HF(H[sub 2]O)[sub n] clusters with an excess electron: Ab initio study

article

Hemoglobin-carbon nanotube derived noble-metal-free Fe5C2-based catalyst for highly efficient oxygen reduction reaction

scientific article published on 3 February 2016

High-Affinity-Assisted Nanoscale Alloys as Remarkable Bifunctional Catalyst for Alcohol Oxidation and Oxygen Reduction Reactions

scientific article published on 16 July 2017

High-resolution spatial mapping of the temperature distribution of a Joule self-heated graphene nanoribbon

High-temperature in situ crystallographic observation of reversible gas sorption in impermeable organic cages

scientific article

Highly Stable CO2/N2 and CO2/CH4 Selectivity in Hyper-Cross-Linked Heterocyclic Porous Polymers

scientific article published on 13 May 2014

Highly effective fluorescent sensor for H2PO4(-).

scientific article

Highly selective CO2 capture by S-doped microporous carbon materials

scholarly article by Humaira Seema et al published January 2014 in Carbon

Highly selective CO2 capture on N-doped carbon produced by chemical activation of polypyrrole functionalized graphene sheets

scientific article published in 2012

Highly selective adsorption of Hg2+ by a polypyrrole–reduced graphene oxide composite

scientific article published on 24 February 2011

Highly selective and stable carbon dioxide uptake in polyindole-derived microporous carbon materials

scientific article published on 9 May 2013

Highly stereospecific epimerization of alpha-amino acids: conducted tour mechanism

scientific article published in August 2003

High‐Performance Hydrogen Evolution by Ru Single Atoms and Nitrided‐Ru Nanoparticles Implanted on N‐Doped Graphitic Sheet

Homology modeling and molecular dynamics study of West Nile virus NS3 protease: a molecular basis for the catalytic activity increased by the NS2B cofactor.

scientific article

Homology modeling and molecular dynamics study of chorismate synthase from Shigella flexneri

article

How Can We Make Stable Linear Monoatomic Chains? Gold-Cesium Binary Subnanowires as an Example of a Charge-Transfer-Driven Approach to Alloying

scientific article published in Physical Review Letters

How Different Are Aromatic π Interactions from Aliphatic π Interactions and Non-π Stacking Interactions?

article

How Different are Electron-Rich and Electron-Deficient π Interactions?

Hydrated copper and gold monovalent cations:Ab initiostudy

scientific article published on 01 February 2005

Hydrated hydride anion clusters

scientific article published in October 2007

Hydration and Dissociation of Hydrogen Fluoric Acid (HF)

scientific article published on 01 June 2006

Hydration phenomena of sodium and potassium hydroxides by water molecules

scientific article published in November 2006

Hydration structures and energetics of phospholipid

article published in 1987

Hydrogen detachment of the hexahydrated hydroiodic acid upon attaching an excess electron

article

Hydrogen detachment of the hydrated hydrohalogen acids upon attaching an excess electron

scientific article published on 01 March 2008

Hydrogen-release mechanisms in lithium amidoboranes

scientific article

In Search of a Two-Dimensional Material for DNA Sequencing

article published in 2014

Induction‐Driven Stabilization of the Anion–π Interaction in Electron‐Rich Aromatics as the Key to Fluoride Inclusion in Imidazolium‐Cage Receptors ⬇️

scientific article published on December 13, 2010

Insights into the Nature of SiH4−BH3Complex: Theoretical Investigation of New Mechanistic Pathways Involving SiH3•and BH4•Radicals

Insights into the Structures, Energetics, and Vibrations of Monovalent Cation−(Water)1-6Clusters†

article

Insights into the structure of cyclohexane from femtosecond degenerate four-wave mixing spectroscopy and ab initio calculations

scientific article published in December 2003

Insights into the structures, energetics, and vibrations of aqua-rubidium(I) complexes: ab initio study

scientific article

Interaction of Benzene with Transition Metal Cations: Theoretical Study of Structures, Energies, and IR Spectra

scientific article published in June 2009

Interaction of the water dimer with π-systems: A theoretical investigation of structures, energies, and vibrational frequencies

article

Interactions of CO2 with various functional molecules

scientific article published on 01 April 2015

Interactions of Neutral and Cationic Transition Metals with the Redox System of Hydroquinone and Quinone: Theoretical Characterization of the Binding Topologies, and Implications for the Formation of Nanomaterials

Intercalation of Transition Metals into Stacked Benzene Rings: A Model Study of the Intercalation of Transition Metals into Bilayered Graphene

article

Interconnected Pt-Nanodendrite/DNA/Reduced-Graphene-Oxide Hybrid Showing Remarkable Oxygen Reduction Activity and Stability

scientific article published on 05 September 2013

Intramolecular deformation of zeotype-borogermanate toward a three-dimensional porous germanium anode for high-rate lithium storage

scholarly article by Taeseung Yoon et al published 2018 in Journal of Materials Chemistry A

Intriguing π+−π Interaction in Crystal Packing

scientific article published on 01 April 2010

Inverse transfer method using polymers with various functional groups for controllable graphene doping

scientific article published on 28 July 2014

Ionophores and receptors using cation-pi interactions: collarenes

scientific article published on October 1998

Iron-oxide-supported nanocarbon in lithium-ion batteries, medical, catalytic, and environmental applications

scientific article published on 21 July 2014

Is the molecular Berry phase an artifact of the Born-Oppenheimer approximation? ⬇️

scientific article published on 30 December 2014

Isoreticular MOFs based on a rhombic dodecahedral MOP as a tertiary building unit

article

Label‐Free Polypeptide‐Based Enzyme Detection Using a Graphene‐Nanoparticle Hybrid Sensor ⬇️

scientific article published on September 7, 2012

Large orbital magnetic moment and Coulomb correlation effects inFeBr2

scholarly article in Physical Review B, vol. 65 no. 5, January 2002

Large-scale pattern growth of graphene films for stretchable transparent electrodes

scientific article

Large-scale polyol synthesis of single-crystal bismuth nanowires and the role of NaOH in the synthesis process

scientific article published on 19 May 2008

Linear and nonlinear optical properties of indeno[2,1-b]fluorene and its structural isomers

Lower Electric Field-Driven Magnetic Phase Transition and Perfect Spin Filtering in Graphene Nanoribbons by Edge Functionalization.

scientific article published on 29 November 2016

Magic Structures and Quantum Conductance of[110]Silver Nanowires

scientific article published in Physical Review Letters

Magic and antimagic protonated water clusters: exotic structures with unusual dynamic effects

scientific article

Mechanistic Study on Electrochemical Reduction of Calix[4]quinone in Acetonitrile Containing Water§

Mesoporous Silicon Hollow Nanocubes Derived from Metal-Organic Framework Template for Advanced Lithium-Ion Battery Anode

scientific article published on 3 May 2017

Metastable phase of symmetric dimers on Si(001)

scholarly article in Physical Review B, vol. 69 no. 12, March 2004

Microscopic effect of an applied voltage on the solvated gramicidin a transmembrane channel in the presence of Na+ and K+ cations

Model calculation of the band energy gap for poly(p-phenylenevinylene)

Molecular Clusters of π-Systems: Theoretical Studies of Structures, Spectra, and Origin of Interaction Energies

scientific article published on 01 November 2000

Molecular recognition of fluoride anion: benzene-based tripodal imidazolium receptor

scientific article published in March 2003

Molecular sensing using armchair graphene nanoribbon

Multicomponent electrocatalyst with ultralow Pt loading and high hydrogen evolution activity

NH4(+) Resides Inside the Water 20-mer Cage As Opposed to H3O(+), Which Resides on the Surface: A First Principles Molecular Dynamics Simulation Study

scientific article published on 18 October 2011

Nanowires for spintronics: A study of transition-metal elements of groups 8–10

scholarly article in Physical Review B, vol. 69 no. 19, May 2004

Nature of One-Dimensional Short Hydrogen Bonding: Bond Distances, Bond Energies, and Solvent Effects

scientific article published in 2004

Nature of anion-templated π+–π+ interactions

Nature of the interaction of paramagnetic atoms (A=4N,4P,3O,3S) with π systems and C60: A theoretical investigation of A⋅⋅⋅C6H6 and endohedral fullerenes A@C60

Near-field focusing and magnification through self-assembled nanoscale spherical lenses

scientific article published in Nature

Negative differential resistance of carbon nanotube electrodes with asymmetric coupling phenomena

scholarly article in Physical Review B, vol. 76 no. 3, July 2007

Nested Fermi surfaces, optical peaks, and laser-induced structural transition in Al

scholarly article in Physical Review B, vol. 69 no. 3, January 2004

Neutral and Anionic Gold Decamers: Planar Structure with Unusual Spatial Charge-Spin Separation

New Fluorescent Photoinduced Electron Transfer Chemosensor for the Recognition of H2PO4-

scientific article published in 2003

New Quantum Chemical Parameter for the Substituent Effect in Benzene Based on Charge Flux

New imidazolium systems bearing two pyrene groups as fluorescent chemosensors for anions and anion induced logic gates

Noncovalent Functionalization of Graphene and Graphene Oxide for Energy Materials, Biosensing, Catalytic, and Biomedical Applications

scientific article published on 30 March 2016

Noncovalent Functionalization with Alkali Metal to Separate Semiconducting from Metallic Carbon Nanotubes: A Theoretical Study

Novel Amphi-ionophore in Aqueous Solution: Cyclohexaalanyl

Novel Ionophores with 2n-Crown-n Topology: Anion Sensing via Pure Aliphatic C–H···Anion Hydrogen Bonding

scientific article published on 31 December 2013

Observable Structures of Small Neutral and Anionic Gold Clusters

Observation of Mg-induced structural and electronic properties of graphene

Olefinic vs. aromatic pi-H interaction: a theoretical investigation of the nature of interaction of first-row hydrides with ethene and benzene.

scientific article published in April 2001

On effective methods to treat solvent effects in macromolecular mechanics and simulations

scholarly article by Kwang S. Kim published March 1989 in Chemical Physics Letters

On the microscopic interaction of para-chlorofluorobenzene with water

article

Orbital Selective Fermi Surface Shifts and Mechanism of HighTcSuperconductivity in CorrelatedAFeAs(A=Li, Na) ⬇️

scientific article published in Physical Review Letters

Organic cation steered interfacial electron transfer within organic–inorganic perovskite solar cells

article

Organic−Inorganic Hybrid Compounds of Li with Bisimidazole Derivatives: Li Ion Binding Study and Topochemical Properties

scientific article published on 01 October 2006

Origin of the High Affinity and Selectivity of Novel Receptors for NH4+over K+:  Charged Hydrogen Bonds vs Cation−π Interaction

scientific article published on 01 August 2000

Origin of the magic numbers of water clusters with an excess electron

scientific article published on 01 January 2005

Persistent topological surface state at the interface of Bi2Se3 film grown on patterned graphene

scientific article

Phenol vs Water Molecule Interacting with Various Molecules: σ-type, π-type, and χ-type Hydrogen Bonds, Interaction Energies, and Their Energy Components

article by Indrajit Bandyopadhyay et al published March 2005 in Journal of Physical Chemistry A

Photodissociation of Hydrated Hydrogen Iodide Clusters

scientific article published on 01 March 2008

Photoexcitation and Photoionization Dynamics of Water Photolysis

article

Potential new high energy density materials: Cyclooctaoxygen O8, including comparisons with the well‐known cyclo‐S8 molecule

Precise Tuning of Cationic Cyclophanes toward Highly Selective Fluorogenic Recognition of Specific Biophosphate Anions

scientific article published on 04 April 2014

Prediction of reorganization free energies for biological electron transfer: a comparative study of Ru-modified cytochromes and a 4-helix bundle protein

scientific article published on 5 November 2010

Prediction of very large values of magnetoresistance in a graphene nanoribbon device

scientific article published on 15 June 2008

Proximity Effect Induced Electronic Properties of Graphene on Bi₂Te₂Se.

scientific article published on 7 November 2015

Pseudorotation-driven dynamical structure of the tropyl radical

scientific article published on 01 October 2006

Pt-like hydrogen evolution on a V 2 O 5 /Ni(OH) 2 electrocatalyst

Publisher's Note: “Relation between primes and nontrivial zeros in the Riemann hypothesis; Legendre polynomials, modified zeta function and Schrödinger equation” [J. Math. Phys. 53, 122108 (2012)]

Quantum Monte Carlo Study of the Water Dimer Binding Energy and Halogen-π Interactions

scientific article published on 28 August 2019

Quantum mechanical probabilistic structure of the benzene-water complex

scientific article published in February 1997

Quantum size effects in the volume plasmon excitation of bismuth nanoparticles investigated by electron energy loss spectroscopy

scholarly article by Y. W. Wang et al published 3 April 2006 in Applied Physics Letters

Quantum-mechanical probabilistic structure of the water dimer with an excess electron

scientific article published in February 1999

Quasi-continuous growth of ultralong carbon nanotube arrays

scientific article published in November 2005

Quencher-free molecular beacon: Enhancement of the signal-to-background ratio with graphene oxide

scientific article published in 2011

Quinoxaline−Imidazolium Receptors for Unique Sensing of Pyrophosphate and Acetate by Charge Transfer

scientific article published on 01 February 2007

Radioactive iodine capture and storage from water using magnetite nanoparticles encapsulated in polypyrrole.

scientific article published on 2 November 2017

Rashba–Dresselhaus Effect in Inorganic/Organic Lead Iodide Perovskite Interfaces

Rational design of biologically important chemosensors: a novel receptor for selective recognition of acetylcholine over ammonium cations

scientific article

Reduced graphene oxide-based hydrogels for the efficient capture of dye pollutants from aqueous solutions

scholarly article in Carbon, vol. 56, May 2013

Relation between primes and nontrivial zeros in the Riemann hypothesis; Legendre polynomials, modified zeta function and Schrödinger equation

Reversible CO2adsorption by an activated nitrogen doped graphene/polyaniline material

scientific article published on 13 May 2013

Rhodamine-Based Hg2+-Selective Chemodosimeter in Aqueous Solution: Fluorescent OFF−ON

scientific article published in 2007

Role of molecular orbitals of the benzene in electronic nanodevices

scientific article published in March 2005

Roll-to-roll production of 30-inch graphene films for transparent electrodes

scientific article

Rotated domains in chemical vapor deposition-grown monolayer graphene on Cu(111): an angle-resolved photoemission study

scientific article

Selective detection of guanosine-5'-triphosphate and iodide by fluorescent benzimidazolium-based cyclophanes.

scientific article

Selective fluorescent detection of RNA in living cells by using imidazolium-based cyclophane.

scientific article

Selective n-type doping of graphene by photo-patterned gold nanoparticles

scientific article published on 15 April 2011

Selective-Area Fluorination of Graphene with Fluoropolymer and Laser Irradiation ⬇️

scientific article published on April 6, 2012

Self-assembled thermally highly stable 1-dimensional proton arrays

scientific article published in June 2010

Self-consistent implementation of ensemble density functional theory method for multiple strongly correlated electron pairs.

scientific article published in December 2016

Self-organizing properties of triethylsilylethynyl-anthradithiophene on monolayer graphene electrodes in solution-processed transistors

article

Short-term Outcomes of Ceramic Coated Metal-on-Metal Large Head in Total Hip Replacement Arthroplasty.

scientific article

Simultaneous transfer and doping of CVD-grown graphene by fluoropolymer for transparent conductive films on plastic

scientific article

Single crystal structure of copper hexadecafluorophthalocyanine (F16CuPc) ribbon

scholarly article by Seok Min Yoon et al published 2010 in Chemical Communications

Single-gate bandgap opening of bilayer graphene by dual molecular doping.

scientific article

Size control of semimetal bismuth nanoparticles and the UV-visible and IR absorption spectra

scientific article published in April 2005

Size scaling of intramolecular charge transfer driven optical properties of substituted polyenes and polyynes

Solvent rearrangement for an excited electron of I−(H2O)6: Analog to structural rearrangement of e−(H2O)6

Solvent rearrangement for an excited electron of the iodide–water pentamer

Solvent-Driven Structural Changes in Anion−π Complexes

Spatial structure of Au8: Importance of basis set completeness and geometry relaxation

scientific article published on November 2006

Spectromicroscopic observation of a live single cell in a biocompatible liquid-enclosing graphene system.

scientific article

Stable platinum nanoclusters on genomic DNA–graphene oxide with a high oxygen reduction reaction activity ⬇️

scientific article published on January 1, 2013

Stochastic evaluation of second-order Dyson self-energies

scientific article published in April 2013

Stochastic evaluation of second-order many-body perturbation energies

scientific article published in November 2012

Structural and Mechanistic Insights into Development of Chemical Tools to Control Individual and Inter-Related Pathological Features in Alzheimer's Disease.

scientific article published on 22 December 2016

Structure and binding energies of unsaturated hydrocarbons on Si(001) and Ge(001).

scientific article published in January 2006

Structure and spectral features of H+(H2O)7: Eigen versus Zundel forms

scientific article published in December 2006

Structure and stability of fluorine-substituted benzene-argon complexes: The decisive role of exchange-repulsion and dispersion interactions

article

Structure, Stabilities, Thermodynamic Properties, and IR Spectra of Acetylene Clusters (C2H2)n=2-5.

scientific article published on October 2010

Structure, Stability, Thermodynamic Properties, and IR Spectra of the Protonated Water Decamer H+(H2O)10

scientific article published on 01 August 2009

Structure, electronic properties, and vibrational spectra of the water octamer with an extra electron: Ab initio study

article

Structure, stability, thermodynamic properties, and infrared spectra of the protonated water octamer H(+)(H2O)8.

scientific article published on 13 September 2008

Structure, vertical electron-detachment energy, and O–H stretching frequencies of e+(H2O)12

Structure-mechanism-based engineering of chemical regulators targeting distinct pathological factors in Alzheimer's disease

scientific article

Structures and spectra of iodide–water clusters I[sup −](H[sub 2]O)[sub n=1–6]: An ab initio study

article

Structures, Energetics, and IR Spectra of Monohydrated Inorganic Acids: Ab initio and DFT Study

scientific article published on 08 September 2011

Structures, Magnetic Properties, and Aromaticity of Cyclacenes

scientific article published on 01 August 1999

Structures, energetics, and spectra of aqua-cesium (I) complexes: An ab initio and experimental study

scientific article published on 01 February 2007

Structures, energetics, and spectra of electron–water clusters, e−–(H2O)2–6 and e−–HOD(D2O)1–5

article published in 2003

Structures, energetics, and spectra of hydrated hydroxide anion clusters

scientific article published on 01 September 2004

Structures, energetics, vibrational spectra of NH4+ (H2O)(n=4,6) clusters: Ab initio calculations and first principles molecular dynamics simulations.

scientific article published in June 2008

Structures, energies, and spectra of aqua-silver (I) complexes

Structures, energies, and vibrational spectra of water undecamer and dodecamer: An ab initio study

article

Structures, spectra, and electronic properties of halide-water pentamers and hexamers, X−(H2O)5,6 (X=F,Cl,Br,I): Ab initio study

Study of interactions of various ionic species with solvents toward the design of receptors

article

Substituent effects on the edge-to-face aromatic interactions

scientific article published in March 2005

Substrate-induced solvent intercalation for stable graphene doping.

scientific article published on 31 January 2013

Superb water splitting activity of the electrocatalyst Fe3Co(PO4)4 designed with computation aid

scientific article published on 15 November 2019

Suppressed β-Hydride Elimination in Palladium-Catalyzed Cascade Cyclization−Coupling Reactions:  An Efficient Synthesis of 3-Arylmethylpyrrolidines

scientific article published on 01 May 2000

Surface-Directed Molecular Assembly of Pentacene on Monolayer Graphene for High-Performance Organic Transistors

article

Surface-Effect-Induced Optical Bandgap Shrinkage in GaN Nanotubes

scientific article published on 10 June 2015

Synthesis and Electrical Characterization of Magnetic Bilayer Graphene Intercalate ⬇️

scientific article published on January 26, 2011

Synthesis of N-doped microporous carbon via chemical activation of polyindole-modified graphene oxide sheets for selective carbon dioxide adsorption

scientific article published on 24 May 2013

Synthesis of Unsymmetrical Chiral Triaza-18-crown-6 and Diaza-12-crown-4 with a Pendant Group

article

Synthesis of single-crystal tetra(4-pyridyl)porphyrin rectangular nanotubes in the vapor phase.

scientific article

Tailoring Electronic and Magnetic Properties of MoS2 Nanotubes

Theoretical Design of Nanomaterials and Nanodevices: Nanolensing, Supermagnetoresistance, and Ultrafast DNA Sequencing

article by Seung Kyu Min et al published 25 August 2011 in Journal of Physical Chemistry C

Theoretical Investigation of Normal to Strong Hydrogen Bonds

Theoretical Investigations of Anion−π Interactions: The Role of Anions and the Nature of π Systems

Theoretical Study of the Conformations and Strain Energies of [n,n]Metaparacyclophanes: Indication of Stable Edge-to-Face and Displaced Face-to-Face Conformers forn= 4

scientific article published on 01 July 1999

Theoretical Study of the Electron Transport in Graphene with Vacancy and Residual Oxygen Defects after High-Temperature Reduction

Theoretical Study of the Gas Phase Sc + (NO, O2) → ScO + (N, O) Reactions

article

Theoretical insights into the mechanism of acetylcholinesterase-catalyzed acylation of acetylcholine

scientific article published in April 2005

Theoretical studies on the mechanism of acid-promoted hydrolysis of N-formylaziridine in comparison with formamide

scientific article published in April 2005

Theoretical study of photoinduced electron transfer from tetramethylethylene to tetracyanoethylene

article

Thermally stable intermolecular proton bonds in polyaromatic aldehyde crystals

scientific article published on 27 May 2011

Towards molecular magnetic switching with an electric bias

scientific article published in January 2007

Transparent flexible organic transistors based on monolayer graphene electrodes on plastic

scientific article published on 25 February 2011

Triazine-Based Microporous Polymers for Selective Adsorption of CO2

Trifluoroethanol increases the stability of Delta(5)-3-ketosteroid isomerase. 15N NMR relaxation studies

scientific article published on 24 April 2002

Tripodal Nitro-Imidazolium Receptor for Anion Binding Driven by (C−H)+- - -X-Hydrogen Bonds

scientific article published on 01 August 2002

Tunable Photoluminescence across the Visible Spectrum and Photocatalytic Activity of Mixed-Valence Rhenium Oxide Nanoparticles

scientific article published on 9 October 2017

Tuning Molecular Self‐Assembly Toward Intriguing Nanomaterial Architectures ⬇️

article by Ju Young Lee et al published 24 May 2013 in Chemistry—A European Journal

Tuning the graphene work function by electric field effect

scientific article published in October 2009

Turn-On Ratiometric Fluorescent Probe for Selective Discrimination of Cr3+from Fe3+in Aqueous Media for Living Cell Imaging

Turn-on and Turn-off Fluorescent Probes for Carbon Monoxide Detection and Blood Carboxyhemoglobin Determination

scientific article published on 25 May 2018

Two dimensional molecular electronics spectroscopy for molecular fingerprinting, DNA sequencing, and cancerous DNA recognition.

scientific article published on 24 January 2014

Two-Dimensional Excitonic Photoluminescence in Graphene on a Cu Surface

scientific article published on 23 February 2017

UV/Ozone-Oxidized Large-Scale Graphene Platform with Large Chemical Enhancement in Surface-Enhanced Raman Scattering ⬇️

scientific article published on November 16, 2011

Ultrathin single-crystalline silver nanowire arrays formed in an ambient solution phase.

scientific article

Understanding Clusters toward the Design of Functional Molecules and Nanomaterials

Understanding of assembly phenomena by aromatic-aromatic interactions: benzene dimer and the substituted systems

scientific article

Understanding structures and electronic/spintronic properties of single molecules, nanowires, nanotubes, and nanoribbons towards the design of nanodevices

article by Woo Youn Kim et al published 2008 in Journal of Materials Chemistry

Undissociated versus Dissociated Structures for Water Clusters and Ammonia−Water Clusters: (H2O)nand NH3(H2O)n−1(n= 5, 8, 9, 21). Theoretical Study

scientific article published on 26 June 2008

Using the GVB Ansatz to develop ensemble DFT method for describing multiple strongly correlated electron pairs

scientific article published on 7 March 2016

Van der Waals Epitaxial Double Heterostructure: InAs/Single-Layer Graphene/InAs

scientific article published on 25 September 2013

Versatile p-Type Chemical Doping to Achieve Ideal Flexible Graphene Electrodes

scientific article published on 13 April 2016

Vibrational spectra and electron detachment energy of the anionic water hexamer

article

Violation of DNA neighbor exclusion principle in RNA recognition

scientific article published on 15 February 2016

Water Dimer Cation: Density Functional Theory vs Ab Initio Theory

scientific article published on 01 April 2009

Water heptamer with an excess electron: Ab initio study

Water-cluster distribution with respect to pressure and temperature in the gas phase

scientific article published on 01 November 1993

Water-dispersible magnetite-reduced graphene oxide composites for arsenic removal.

scientific article

What is the global minimum energy structure of the water hexamer? The importance of nonadditive interactions

Why Is MP2-Water “Cooler” and “Denser” than DFT-Water?

scientific article published on 01 February 2016

Why the hydration energy of Au+ is larger for the second water molecule than the first one: Skewed orbitals overlap

Work-Function Engineering of Graphene Electrodes by Self-Assembled Monolayers for High-Performance Organic Field-Effect Transistors

scientific article published on 25 March 2011

Zero-dimensional, one-dimensional, two-dimensional and three-dimensional nanostructured materials for advanced electrochemical energy devices

article

cyclo-Bis(urea-3,6-dichlorocarbazole) as a Chromogenic and Fluorogenic Receptor for Anions and a Selective Sensor of Zinc and Copper Cations

scientific article published on 15 June 2011

p-benzoquinone-benzene clusters as potential nanomechanical devices: a theoretical study

scientific article

pH-Responsive self-duplex of PyA-substituted oligodeoxyadenylate in graphene oxide solution as a molecular switch ⬇️

scientific article published on September 8, 2011

σ to π conformational transition: Interactions of the water trimer with π systems

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