Journal ArticleDOI
Stretching bonds in main group element compounds—Borderlines between biradicals and closed-shell species
Reads0
Chats0
TLDR
The main group element biradicaloids as discussed by the authors are molecules consisting of two unpaired electrons in two nearly degenerate non-bonding molecular orbitals (NBMOs) which play a central role in bond breaking and formation processes and are usually very short-lived species under standard laboratory conditions.About:
This article is published in Coordination Chemistry Reviews.The article was published on 2007-04-01. It has received 261 citations till now. The article focuses on the topics: Open shell & Main group element.read more
Citations
More filters
Journal ArticleDOI
Main-group elements as transition metals
TL;DR: The last quarter of the twentieth century and the beginning decade of the twenty-first witnessed spectacular discoveries in the chemistry of the heavier main-group elements, which led to new structural and bonding insights as well as a gradually increasing realization that the science more resembles that of transition-metal complexes than that of their lighter main- group congeners.
Journal ArticleDOI
Structures and properties of metalloid Al and Ga clusters open our eyes to the diversity and complexity of fundamental chemical and physical processes during formation and dissolution of metals.
Journal ArticleDOI
Theoretical Design of Open-Shell Singlet Molecular Systems for Nonlinear Optics
TL;DR: In this paper, design principles for open-shell singlet molecular systems exhibiting remarkable nonlinear optical (NLO) responses are derived based on a two-site diradical model within the valence configuration interaction scheme.
Journal ArticleDOI
Reactive Oxygen Species: the Dual Role in Physiological and Pathological Conditions of the Human Body.
Sanaa K. Bardaweel,Mustafa Gul,Muhammad Al-Zweiri,Aman A. Ishaqat,Husam A. AlSalamat,Rasha M. Bashatwah +5 more
TL;DR: This review provides a concise view on some of the current research published in this topic for an improved understanding of the key roles of ROS in diverse conditions of health and disease.
References
More filters
Book
Atoms in molecules : a quantum theory
TL;DR: In this article, the quantum atom and the topology of the charge desnity of a quantum atom are discussed, as well as the mechanics of an atom in a molecule.
Journal ArticleDOI
Advances in methods and algorithms in a modern quantum chemistry program package
Yihan Shao,Laszlo Fusti Molnar,Yousung Jung,Jörg Kussmann,Christian Ochsenfeld,Shawn T. Brown,Andrew T. B. Gilbert,Lyudmila V. Slipchenko,Sergey V. Levchenko,Darragh P. O’Neill,Robert A. DiStasio,Rohini C. Lochan,Tao Wang,Gregory J. O. Beran,Nicholas A. Besley,John M. Herbert,Ching Yeh Lin,Troy Van Voorhis,Siu Hung Chien,Alexander J. Sodt,Ryan P. Steele,Vitaly A. Rassolov,Paul E. Maslen,Prakashan P. Korambath,Ross D. Adamson,Brian Austin,Jon Baker,Edward F. C. Byrd,Holger Dachsel,Robert J. Doerksen,Andreas Dreuw,Barry D. Dunietz,Anthony D. Dutoi,Thomas R. Furlani,Steven R. Gwaltney,Andreas Heyden,So Hirata,Chao-Ping Hsu,Gary S. Kedziora,Rustam Z. Khalliulin,Phil Klunzinger,Aaron M. Lee,Michael S. Lee,WanZhen Liang,Itay Lotan,Nikhil Nair,Baron Peters,Emil Proynov,Piotr A. Pieniazek,Young Min Rhee,Jim Ritchie,Edina Rosta,C. David Sherrill,Andrew C. Simmonett,Joseph E. Subotnik,H. Lee Woodcock,Weimin Zhang,Alexis T. Bell,Arup K. Chakraborty,Daniel M. Chipman,Frerich J. Keil,Arieh Warshel,Warren J. Hehre,Henry F. Schaefer,Jing Kong,Anna I. Krylov,Peter Gill,Martin Head-Gordon,Martin Head-Gordon +68 more
TL;DR: Specific developments discussed include fast methods for density functional theory calculations, linear scaling evaluation of energies, NMR chemical shifts and electric properties, fast auxiliary basis function methods for correlated energies and gradients, equation-of-motion coupled cluster methods for ground and excited states, geminal wavefunctions, embedding methods and techniques for exploring potential energy surfaces.
BookDOI
The chemistry of organic silicon compounds
Zvi Rappoport,Yitzhak Apeloig +1 more
TL;DR: A.R.Bassindale and P.G.Taylor as mentioned in this paper discussed the photochemistry of organosilicon compounds, A.R., B.B.Birkofer and O.Ojima.
Journal ArticleDOI