Parameterization of the prosthetic redox centers of the bacterial cytochrome bc 1 complex for atomistic molecular dynamics simulations Karol KaszubaPekka A. PostilaTomasz Róg Regular Article 27 April 2013 Article: 1370
Preface to the ESPA-2012 special issue Juan J. NovoaManuel F. Ruiz-Lopez Preface 27 April 2013 Article: 1369
Nina Berova, Prasad L. Polavarapu, Koji Nakanishi and Robert W. Woody (Eds.): Comprehensive chiroptical spectroscopy Antonio Rizzo Book Review 17 April 2013 Article: 1368
Mechanism of the Humicola insolens Cel7B E197S mutant catalyzed flavonoid glycosides synthesis: a QM/MM metadynamics simulation study Yu ZhangShihai YanLishan Yao Regular Article 24 April 2013 Article: 1367
Theoretical study of the complex reaction of O(3P) with trans-2-butene Boulanouar MessaoudiSidi Mohamed MekellecheNelaine Mora-Diez Regular Article 01 May 2013 Article: 1366
Toward the multi-component quantum theory of atoms in molecules: a variational derivation Mohammad GoliShant Shahbazian Regular Article 11 April 2013 Article: 1365
Interpretation of exchange and correlation using natural orbital CI expansions Marcos Mandado Regular Article 17 April 2013 Article: 1364
The two-component quantum theory of atoms in molecules (TC-QTAIM): tensor formulation and its implications Mohammad GoliShant Shahbazian Regular Article 17 April 2013 Article: 1362
Manipulating the singlet–triplet transition in ion strings by nonresonant dynamic Stark effect Patricia Vindel-ZandbergenMirjam FalgeIgnacio R. Sola Regular Article 20 April 2013 Article: 1359