Gershom (Jan M.L.) Martin

Welcome to the website of Gershom (Jan M.L.) Martin and his research group at Weizmann.
 

Our pri­mary field of research is com­pu­ta­tional quan­tum chem­istry. Our research phi­los­o­phy is based on a “two-dimensional synergy”:

• in one dimen­sion, between the­ory and applications

• in the other dimen­sion, between wavefunction-based ab ini­tio meth­ods and DFT (den­sity func­tional the­ory).

DFT appli­ca­tions mostly focus on homoge­nous catal­y­sis by late tran­si­tion metal com­plexes (col­lab­o­ra­tions with the exper­i­men­tal groups of David Mil­stein, Ronny Neu­mann, and Milko van der Boom). Some of these applications are related to renew­able energy and hydro­gen storage.

Ab ini­tio appli­ca­tions mostly focus on bench­mark­ing DFT meth­ods, but also on atmos­pheric chem­istry and com­bus­tion processes. Recently we have ventured increasingly into noncovalent interactions, especially between biomolecules.

Very accu­rate com­pu­ta­tional ther­mo­chem­istry is the cen­ter­piece of our ab ini­tio the­ory work, most recently with our devel­op­ment of “W4 the­ory” (Weizmann-4), which offers unprece­dented accu­racy at still-tractable com­pu­ta­tional cost. Increasingly, we have come to rely on explicitly correlated methods because of their superlative basis set convergence properties.

Our DFT devel­op­ment has been cen­tered mostly on devel­op­ing more ‘uni­ver­sal’ func­tion­als. Our BMK func­tional (Boese-Martin for Kinet­ics) was the first to yield sim­i­lar accu­racy for equi­lib­rium ther­mo­chem­istry and bar­rier heights, while our recent DSD-PBEP86-D3BJ and DSD-PBEP86-NL dou­ble hybrids offers accu­racy and uni­ver­sal­ity not dis­sim­i­lar to com­pos­ite ab ini­tio meth­ods — but at a frac­tion of the cost.

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