نتائج البحث

Theoretical and computational chemistry in Italy: an overview.

• Authors : Barone, Vincenzo¹

• Source: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Jun2007, Vol. 117 Issue 5/6, p599-602. 4p. 1 Diagram.

تفاصيل العنوان

Theoretical and computational chemistry in Spain.

• Authors : Sodupe, Mariona¹; Marcos, Enrique²

• Source: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Apr2011, Vol. 128 Issue 4-6, p389-391. 3p.

تفاصيل العنوان

A cost-efficient numerical algorithm for the determinants of heptadiagonal matrices with Toeplitz structure.

• Authors : Jia, Ji-Teng¹ (AUTHOR) ; Wang, Fu-Rong¹ (AUTHOR)

• Source: Journal of Mathematical Chemistry. Jul2023, Vol. 61 Issue 6, p1275-1291. 17p.

تفاصيل العنوان

On the interaction of different types of ligands binding to the same molecule Part II: systems with n to 2 and n to 3 binding sites

• Authors : Johannes W. R. Martini; G. Matthias Ullmann; Martin Schlather

Subjects: 0303 health sciences; Chemistry(all); Chemistry

• Source: Journal of Mathematical Chemistry. 51(2):696-714

تفاصيل العنوان

On the interaction of two different types of ligands binding to the same molecule part I: basics and the transfer of the decoupled sites representation to systems with n and one binding sites

• Authors : G. Matthias Ullmann; Martin Schlather; Johannes W. R. Martini

Subjects: 0303 health sciences; Titration curve; Chemistry(all)

• Source: Journal of Mathematical Chemistry. 51(2):672-695

تفاصيل العنوان

Mechanism of a proton pump analyzed with computer simulations

• Authors : Jeremy C. Smith; Ana-Nicoleta Bondar; Marcus Elstner

Subjects: Proton; Nuclear Theory; Bacteriorhodopsin

• Source: Bondar, Ana-Nicoleta; Smith, Jeremy C.; & Elstner, Marcus. (2010). Mechanism of a proton pump analyzed with computer simulations. Theoretical

تفاصيل العنوان

Discovering chemistry with an ab initio nanoreactor.

• Authors : Wang, Lee-Ping¹; Titov, Alexey¹; McGibbon, Robert²

• Source: Nature Chemistry. Dec2014, Vol. 6 Issue 12, p1044-1048. 5p.

تفاصيل العنوان

Preface to the ESPA-2014 special issue.

• Authors : Ruiz-López, Manuel F.¹ (AUTHOR) ; Olivares del Valle, Francisco J.² (AUTHOR)

• Source: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Aug2015, Vol. 134 Issue 8, p1-2. 2p.

تفاصيل العنوان

The 65th birthday of Karl Jug.

• Authors : Köster, A.M.¹ ; Bredow, T.¹

• Source: Theoretical Chemistry Accounts: Theory, Computation, & Modeling. Sep2005, Vol. 114 Issue 1-3, p1-1. 1p.

تفاصيل العنوان

DFT Studies on Mechanism of Organocatalytic Metal-Free Click 32CA Reaction for Synthesis of NH-1,2,3-triazoles.

• Authors : Al-Hakim Badawi, Mohammad Abd¹ (AUTHOR); Al-Zaben, Maha I.² (AUTHOR); Thomas, Renjith^3,4 (AUTHOR)

• Source: Catalysis Letters. Mar2024, Vol. 154 Issue 3, p1134-1141. 8p.

تفاصيل العنوان