Potential optical molecular switch: Lithium@cyclo[18]carbon complex transforming between two stable configurations

Comment on “Theoretical investigation on bond and spectrum of cyclo[18]carbon (C18) with sp-hybridized”

(2021) Zeyu Liu et al.   JOURNAL OF MOLECULAR MODELING

Remarkable Size Effect on Photophysical and Nonlinear Optical Properties of All‐Carboatomic Rings, Cyclo[18]carbon and Its Analogues

(2021) Zeyu Liu et al.   Chemistry-An Asian Journal

Shermo: A general code for calculating molecular thermochemistry properties

(2021) Tian Lu et al.   Computational and Theoretical Chemistry

Comment on “18 and 12 – Member carbon rings (cyclo[n]carbons) – A density functional study”

(2021) Tian Lu et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

Diverse Transport Behaviors in Cyclo[18]carbon–based Molecular Devices

(2020) Lishu Zhang et al.   Journal of Physical Chemistry Letters

Achieving Adaptive Aromaticity in Cyclo[10]carbon by Screening Cyclo[n]carbon (n = 8‐24)

(2020) Chenshu Dai et al.   Chemistry-An Asian Journal

Optical Properties of Novel Conjugated Nanohoops: Revealing the Effects of Topology and Size

(2020) Zeyu Liu et al.   Journal of Physical Chemistry C

Theoretical Framework of 1,3-Thiazolium-5-Thiolates Mesoionic Compounds: Exploring the Nature of Photophysical Property and Molecular Nonlinearity

(2020) Zeyu Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Synthesis of Cyclo[18]carbon via Debromination of C18Br6

(2020) Lorel M. Scriven et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Bonding character, electron delocalization, and aromaticity

(2020) Zeyu Liu et al.   CARBON

An sp-hybridized all-carboatomic ring, cyclo[18]carbon: Electronic structure, electronic spectrum, and optical nonlinearity

(2020) Zeyu Liu et al.   CARBON

Cyclo[18]carbon as an ultra-elastic molecular O-ring with unique mechanical properties

(2020) Siyuan Fang et al.   CARBON

Intermolecular interaction characteristics of the all-carboatomic ring, cyclo[18]carbon: Focusing on molecular adsorption and stacking

(2020) Zeyu Liu et al.   CARBON

Vibrational Spectra and Molecular Vibrational Behaviors of All‐Carboatomic Rings, cyclo[18]carbon and Its Analogues

(2020) Zeyu Liu et al.   Chemistry-An Asian Journal

Ultrastrong Regulation Effect of the Electric Field on the All‐Carboatomic Ring Cyclo[18]Carbon**

(2020) Tian Lu et al.   CHEMPHYSCHEM

Hopping of Li@AR (AR = Benzene and Naphthalene) between Electride and Lithium Salt Configurations Brings Considerably Different First Hyperpolarizabilities: Candidate for High-Performance Nonlinear Optical Molecular Switches

(2019) Yin-Feng Wang et al.   Journal of Physical Chemistry C

An sp-hybridized molecular carbon allotrope, cyclo[18]carbon

(2019) Katharina Kaiser et al.   SCIENCE

Cyclo[18]carbon: Insight into Electronic Structure, Aromaticity, and Surface Coupling

(2019) Glib V. Baryshnikov et al.   Journal of Physical Chemistry Letters

Controllable Photophysical and Nonlinear Properties in Conformation Isomerization of Macrocyclic [32]Octaphyrin(1.0.1.0.1.0.1.0) Involving Hückel and Möbius Topologies

(2019) Zeyu Liu et al.   Journal of Physical Chemistry C

Extended First Hyperpolarizability of Quasi-Octupolar Molecules by Halogenated Methylation: Whether the Iodine Atom is the Best Choice

(2018) Zeyu Liu et al.   Journal of Physical Chemistry C

Theoretical investigation of the topology and metalation effects on the first hyperpolarizability of rosarins

(2015) Zeyu Liu et al.   CHEMICAL PHYSICS LETTERS

Multilithiation Effect on the First Hyperpolarizability of Carbon–Boron–Nitride Heteronanotubes: Activating Segment versus Connecting Pattern

(2014) Rong-Lin Zhong et al.   Journal of Physical Chemistry C

Theoretical investigation of the structures, stabilities, and NLO responses of calcium-doped pyridazine: Alkaline-earth-based alkaline salt electrides

(2013) Yin-Feng Wang et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

The interaction between superalkalis (M3O, M = Na, K) and a C20F20 cage forming superalkali electride salt molecules with excess electrons inside the C20F20 cage: dramatic superalkali effect on the nonlinear optical property

(2012) Jia-Jun Wang et al.   JOURNAL OF MATERIALS CHEMISTRY

Alkali metal atom-aromatic ring: A novel interaction mode realizes large first hyperpolarizabilities of M@AR (M = Li, Na, and K, AR = pyrrole, indole, thiophene, and benzene)

(2011) Guangtao Yu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Quantum Chemical Research on Structures, Linear and Nonlinear Optical Properties of the Li@n-Acenes Salt (n= 1, 2, 3, and 4)

(2011) Cui-Cui Zhang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Widening or Lengthening? Enhancing the First Hyperpolarizability of Tubiform Multilithium Salts

(2011) Hong-Liang Xu et al.   Journal of Physical Chemistry C

The lithium-orientation effect on the hyperpolarizability in the short zigzag-edged monolithiated aza-Möbius graphene ribbon [2,7] isomers

(2010) Yin-Feng Wang et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries

(2010) I. M. Alecu et al.   Journal of Chemical Theory and Computation

Three-dimensional visualization of the first hyperpolarizability tensor

(2010) Adam Tuer et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Gaussian basis sets for use in correlated molecular calculations. VII. Valence, core-valence, and scalar relativistic basis sets for Li, Be, Na, and Mg

(2010) Brian P. Prascher et al.   THEORETICAL CHEMISTRY ACCOUNTS

Minimally augmented Karlsruhe basis sets

(2010) Jingjing Zheng et al.   THEORETICAL CHEMISTRY ACCOUNTS

Lithiation and Li-Doped Effects of [5]Cyclacene on the Static First Hyperpolarizability

(2009) Hong-Liang Xu et al.   Journal of Physical Chemistry C

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS