We first show some successes of discrete mathematical chemistry (DMC), a branch of theoretical chemistry born in the 1960s and 1970s. Then we explore the social context in which the emergence of DMC took place, initiated mainly in East European countries. The availability of knowledge, especially of mathematical knowledge, and the lack of research funds were the main conditions that helped get ...

This perspective article discusses some broadly-known and some less broadly-known consequences of Einstein's special relativity in quantum chemistry, and provides a brief outline of the theoretical methods currently in use, along with a discussion of recent developments and selected applications. The treatment of the electron correlation problem in relativistic quantum chemistry methods, and ex...

In recent years, the organometallic and coordination chemistry of the alkali and alkaline earth metals has experienced tremendous progress to tackle the needs of today’s society. Enhanced ecological awareness and global availability favor research on the chemistry of the essential s-block metals. Nowadays, the s-block metals are conquering new chemical fields based on sophisticated theoretical ...

Ranjan V. Mannige, Charles L. Brooks III and Eugene I. Shakhnovich Department of Chemistry and Chemical Biology, Harvard University, Cambridge, MA, USA Departments of Chemistry and Biophysics,University of Michigan, Ann Arbor, MI, USA Department of Molecular Biology, The Scripps Research Institute, La Jolla, CA, USA Center for Theoretical Biological Physics, UC San Diego, La Jolla, CA, USA To w...

Key Laboratory for Advanced Materials & Chemistry and Molecular Engineering, E Technology, Shanghai 200237, China. E-ma Department of Chemical and Bio-molecul Berkeley, 476 Stanley Hall, Berkeley, Ca berkeley.edu California Institute for Quantitative Bios Berkeley, Berkeley, CA 94720, USA Division of Theoretical Chemistry and Biol Institute of Technology, SE-10691 Stockholm † Electronic supplem...

The influence of transition metal complexes as catalysts upon the activity and selectivity of hydroformylation reactions has been extensively investigated during the last decades. Nowadays computational chemistry is an indispensable tool for elucidation of reaction mechanisms and for understanding the various aspects which govern the outcome of catalytic reactions. This review attempts to surve...

1 Department of Chemistry and Theoretical Chemistry Institute, University of Wisconsin-Madison, Madison, Wisconsin, United States of America, 2 Cancer and Inflammation Program, Leidos Biomedical Research, Inc., Frederick National Laboratory for Cancer Research, National Cancer Institute, Frederick, Maryland, United States of America, 3 Sackler Institute of Molecular Medicine, Department of Huma...

N umerous researchers have crossed the boundary between mathematics and physics, and the resulting interaction has benefited both disciplines. In contrast, there has been relatively little interaction between mathematicians and chemists. There are many reasons for this. Historically, the typical chemist has not been interested in problems that have led to tractable mathematical questions. Chemi...

István A. Kovács, 2, ∗ Réka Mizsei, and Péter Csermely Wigner Research Centre, Institute for Solid State Physics and Optics, H-1525 Budapest, P.O.Box 49, Hungary Institute of Theoretical Physics, Szeged University, H-6720 Szeged, Hungary Institute of Organic Chemistry, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Pusztaszeri út 59-67, H-1025 Budapest, Hungary Department ...

Rajendra R. Zope, Tunna Baruah, Mark R. Pederson, and Brett I. Dunlap Department of Chemistry, George Washington University, Washington DC, 20052, USA Code 6392, Center for Computational Materials Science, US Naval Research Laboratory, Washington DC 20375, USA Department of Electrical Engineering and Materials Science Research Center, Howard University, Washington DC 200059, USA and Code 6189, ...