Nucleus-independent chemical shifts (NICS) as an aromaticity criterion

Z Chen, CS Wannere, C Corminboeuf, R Puchta… - Chemical …, 2005 - ACS Publications
Few concepts are as frequently used as aromaticity in the current chemical literature. 1 This
may be quantified by ca. 300 000 papers dealing with the aromatic properties of chemical …

All-metal aromaticity and antiaromaticity

AI Boldyrev, LS Wang - Chemical reviews, 2005 - ACS Publications
Since its introduction by August Kekulé in 1865, 1 the concept of aromaticity has been
continuously conquering new territories in chemistry (refs 2-20 are only a small fraction of …

” Develo** paradigms of chemical bonding: adaptive natural density partitioning

DY Zubarev, AI Boldyrev - Physical chemistry chemical physics, 2008 - pubs.rsc.org
A method of description of the chemical bonding combining the compactness and intuitive
simplicity of Lewis theory with the flexibility and generality of canonical molecular orbital …

Spherical aromaticity: recent work on fullerenes, polyhedral boranes, and related structures

Z Chen, RB King - Chemical Reviews, 2005 - ACS Publications
Aromaticity, 1 one of the most important concepts in chemistry, is confined not only to planar
twodimensional (2D) molecules but also can be extended to diverse structures of other …

Unconventional aromaticity in organometallics: the power of transition metals

D Chen, Q **e, J Zhu - Accounts of Chemical Research, 2019 - ACS Publications
Conspectus Aromaticity, one of the most fundamental concepts in chemistry, has attracted
considerable attention from both theoreticians and experimentalists. Much effort on …

Comprehensive analysis of chemical bonding in boron clusters

DY Zubarev, AI Boldyrev - Journal of computational chemistry, 2007 - Wiley Online Library
We present a comprehensive analysis of chemical bonding in pure boron clusters. It is now
established in joint experimental and theoretical studies that pure boron clusters are planar …

Search for the Lin0/+1/-1 (n = 5−7) Lowest-Energy Structures Using the ab Initio Gradient Embedded Genetic Algorithm (GEGA). Elucidation of the Chemical …

AN Alexandrova, AI Boldyrev - Journal of chemical theory and …, 2005 - ACS Publications
We report the study of small lithium clusters Li n 0/+ 1/-1 (n= 5− 7), performed via the novel
Gradient Embedded Genetic Algorithm (GEGA) technique and molecular orbital analysis …

Aromaticity and antiaromaticity in transition-metal systems

DY Zubarev, BB Averkiev, HJ Zhai, LS Wang… - Physical Chemistry …, 2008 - pubs.rsc.org
Aromaticity is an important concept in chemistry primarily for organic compounds, but it has
been extended to compounds containing transition-metal atoms. Recent findings of …

Beyond organic chemistry: aromaticity in atomic clusters

AI Boldyrev, LS Wang - Physical Chemistry Chemical Physics, 2016 - pubs.rsc.org
We describe joint experimental and theoretical studies carried out collaboratively in the
authors' labs for understanding the structures and chemical bonding of novel atomic …

On the potential application of superalkali clusters in designing novel alkalides with large nonlinear optical properties

WM Sun, LT Fan, Y Li, JY Liu, D Wu, ZR Li - Inorganic chemistry, 2014 - ACS Publications
A new series of superalkali-based alkalides, ie, Li3+ (calix [4] pyrrole) M–, Li3O+ (calix [4]
pyrrole) M–, and M3O+ (calix [4] pyrrole) K–(M= Li, Na, and K), have been theoretically …