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Literature DB >> 24944094

EMPIRE: a highly parallel semiempirical molecular orbital program: 1: self-consistent field calculations.

Matthias Hennemann¹, Timothy Clark.

Abstract

Year: 2014 PMID： 24944094 DOI： 10.1007/s00894-014-2331-4

Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810

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21 in total

1. Local molecular properties and their use in predicting reactivity.

Authors: Bernd Ehresmann; Bodo Martin; Anselm H C Horn; Timothy Clark
Journal: J Mol Model Date: 2003-09-02 Impact factor: 1.810

2. Direct calculation of electron density in density-functional theory.

Authors:
Journal: Phys Rev Lett Date: 1991-03-18 Impact factor: 9.161

Review 3. Average local ionization energy: A review.

Authors: Peter Politzer; Jane S Murray; Felipe A Bulat
Journal: J Mol Model Date: 2010-04-22 Impact factor: 1.810

4. RM1: a reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I.

Authors: Gerd B Rocha; Ricardo O Freire; Alfredo M Simas; James J P Stewart
Journal: J Comput Chem Date: 2006-07-30 Impact factor: 3.376

5. Interaction energy decomposition in protein-protein association: a quantum mechanical study of barnase-barstar complex.

Authors: Abdessamad Ababou; Arjan van der Vaart; Valentin Gogonea; Kenneth M Merz
Journal: Biophys Chem Date: 2006-08-12 Impact factor: 2.352

6. An unsymmetrical pentacene derivative with ambipolar behavior in organic thin-film transistors.

Authors: Sebastian H Etschel; Andreas R Waterloo; Johannes T Margraf; Atefeh Y Amin; Frank Hampel; Christof M Jäger; Timothy Clark; Marcus Halik; Rik R Tykwinski
Journal: Chem Commun (Camb) Date: 2013-08-04 Impact factor: 6.222

7. The local electron affinity for non-minimal basis sets.

Authors: Timothy Clark
Journal: J Mol Model Date: 2010-01-10 Impact factor: 1.810

8. Halogen bonding: the sigma-hole. Proceedings of "Modeling interactions in biomolecules II", Prague, September 5th-9th, 2005.

Authors: Timothy Clark; Matthias Hennemann; Jane S Murray; Peter Politzer
Journal: J Mol Model Date: 2006-08-23 Impact factor: 1.810

9. AM1* parameters for copper and zinc.

Authors: Hakan Kayi; Timothy Clark
Journal: J Mol Model Date: 2007-06-15 Impact factor: 1.810

10. Phosphonate- and carboxylate-based self-assembled monolayers for organic devices: a theoretical study of surface binding on aluminum oxide with experimental support.

Authors: Thilo Bauer; Thomas Schmaltz; Thomas Lenz; Marcus Halik; Bernd Meyer; Timothy Clark
Journal: ACS Appl Mater Interfaces Date: 2013-06-18 Impact factor: 9.229

8 in total

1. The Feynman dispersion correction for MNDO extended to F, Cl, Br and I.

Authors: Maximilian Kriebel; Andreas Heßelmann; Matthias Hennemann; Timothy Clark
Journal: J Mol Model Date: 2019-05-11 Impact factor: 1.810

2. A Feynman dispersion correction: a proof of principle for MNDO.

Authors: Maximilian Kriebel; Konstantin Weber; Timothy Clark
Journal: J Mol Model Date: 2018-11-15 Impact factor: 1.810

3. EMPIRE: a highly parallel semiempirical molecular orbital program: 3: Born-Oppenheimer molecular dynamics.

Authors: Johannes T Margraf; Matthias Hennemann; Timothy Clark
Journal: J Mol Model Date: 2020-02-03 Impact factor: 1.810

4. EMPIRE: a highly parallel semiempirical molecular orbital program: 2: periodic boundary conditions.

Authors: Johannes T Margraf; Matthias Hennemann; Bernd Meyer; Timothy Clark
Journal: J Mol Model Date: 2015-05-17 Impact factor: 1.810

5. Quantitative structure-property relationships for predicting sorption of pharmaceuticals to sewage sludge during waste water treatment processes.

Authors: L Berthod; D C Whitley; G Roberts; A Sharpe; R Greenwood; G A Mills
Journal: Sci Total Environ Date: 2016-12-03 Impact factor: 7.963