Journal of Computational Chemistry

Journal Abbreviation: J COMPUT CHEM
ISSN: 0192-8651
eISSN: 1096-987X
Publisher: Wiley-Blackwell

Publications (34)

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Abstract

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
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