Journal of Computational Chemistry
Journal Abbreviation: J COMPUT CHEM
ISSN: 0192-8651
eISSN: 1096-987X
Publisher: Wiley-Blackwell
Publications (34)
Predicting core level binding energies shifts: Suitability of the projector augmented wave approach as implemented in VASP (2017)
Pueyo Bellafont N, Vines F, Hieringer W, Illas F
Journal article
Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations (2016)
Koester A, Spura T, Rutkai G, Kessler J, Wiebeler H, Vrabec J, Kühne TD
Journal article
Efficient "On-the-Fly" calculation of Raman Spectra from Ab-Initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water (2015)
Partovi-Azar P, Kühne TD
Journal article
Stereoselection in the diels-alderase ribozyme: A molecular dynamics study (2012)
Berezniak T, Jaeschke A, Smith JC, Imhof P
Journal article
DynamO: A free O(N) general event-driven molecular dynamics simulator (2011)
Bannerman M, Lue L, Sargant R
Journal article, Original article
Enthalpies of formation from B3LYP calculations (2004)
Winget P, Clark T
Journal article
The structure and stability of Si-60 and Ge-60 cages: A computational study (2003)
Chen Z, Jiao H, Horn A, Clark T, Thiel W, Schleyer P
Journal article
VESPA: A new, fast approach to electrostatic potential-derived atomic charges from semiempirical methods (1997)
Beck B, Clark T, Glen R
Journal article
Empirical force-field and ab initio calculations on delocalized open chain cations (1997)
Clark T, Schleyer P
Journal article
A new method for empirical force field calculations on localized and delocalized carbocations (1996)
Clark T, Schleyer P
Journal article