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Items: 24

1.

Solid state frustrated Lewis pair chemistry.

Wang L, Kehr G, Daniliuc CG, Brinkkötter M, Wiegand T, Wübker AL, Eckert H, Liu L, Brandenburg JG, Grimme S, Erker G.

Chem Sci. 2018 Apr 23;9(21):4859-4865. doi: 10.1039/c8sc01089g. eCollection 2018 Jun 7.

2.

Simplified DFT methods for consistent structures and energies of large systems.

Caldeweyher E, Brandenburg JG.

J Phys Condens Matter. 2018 May 31;30(21):213001. doi: 10.1088/1361-648X/aabcfb. Epub 2018 Apr 10.

PMID:
29633964
3.

B97-3c: A revised low-cost variant of the B97-D density functional method.

Brandenburg JG, Bannwarth C, Hansen A, Grimme S.

J Chem Phys. 2018 Feb 14;148(6):064104. doi: 10.1063/1.5012601.

PMID:
29448802
4.

Fast and accurate quantum Monte Carlo for molecular crystals.

Zen A, Brandenburg JG, Klimeš J, Tkatchenko A, Alfè D, Michaelides A.

Proc Natl Acad Sci U S A. 2018 Feb 20;115(8):1724-1729. doi: 10.1073/pnas.1715434115. Epub 2018 Feb 5.

5.

Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding.

Mortazavi M, Brandenburg JG, Maurer RJ, Tkatchenko A.

J Phys Chem Lett. 2018 Jan 18;9(2):399-405. doi: 10.1021/acs.jpclett.7b03234. Epub 2018 Jan 10.

PMID:
29298075
6.

Thermal Expansion of Carbamazepine: Systematic Crystallographic Measurements Challenge Quantum Chemical Calculations.

Brandenburg JG, Potticary J, Sparkes HA, Price SL, Hall SR.

J Phys Chem Lett. 2017 Sep 7;8(17):4319-4324. doi: 10.1021/acs.jpclett.7b01944. Epub 2017 Aug 29.

PMID:
28841023
7.

Properties of the water to boron nitride interaction: From zero to two dimensions with benchmark accuracy.

Al-Hamdani YS, Rossi M, Alfè D, Tsatsoulis T, Ramberger B, Brandenburg JG, Zen A, Kresse G, Grüneis A, Tkatchenko A, Michaelides A.

J Chem Phys. 2017 Jul 28;147(4):044710. doi: 10.1063/1.4985878.

PMID:
28764374
8.

On the hydrogen activation by frustrated Lewis pairs in the solid state: benchmark studies and theoretical insights.

Liu L, Brandenburg JG, Grimme S.

Philos Trans A Math Phys Eng Sci. 2017 Aug 28;375(2101). pii: 20170006. doi: 10.1098/rsta.2017.0006.

PMID:
28739964
9.

Organic crystal polymorphism: a benchmark for dispersion-corrected mean-field electronic structure methods.

Brandenburg JG, Grimme S.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):502-13. doi: 10.1107/S2052520616007885. Epub 2016 Aug 1.

PMID:
27484372
10.

Report on the sixth blind test of organic crystal structure prediction methods.

Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, Curtis F, Day GM, DiStasio RA Jr, Dzyabchenko A, van Eijck BP, Elking DM, van den Ende JA, Facelli JC, Ferraro MB, Fusti-Molnar L, Gatsiou CA, Gee TS, de Gelder R, Ghiringhelli LM, Goto H, Grimme S, Guo R, Hofmann DW, Hoja J, Hylton RK, Iuzzolino L, Jankiewicz W, de Jong DT, Kendrick J, de Klerk NJ, Ko HY, Kuleshova LN, Li X, Lohani S, Leusen FJ, Lund AM, Lv J, Ma Y, Marom N, Masunov AE, McCabe P, McMahon DP, Meekes H, Metz MP, Misquitta AJ, Mohamed S, Monserrat B, Needs RJ, Neumann MA, Nyman J, Obata S, Oberhofer H, Oganov AR, Orendt AM, Pagola GI, Pantelides CC, Pickard CJ, Podeszwa R, Price LS, Price SL, Pulido A, Read MG, Reuter K, Schneider E, Schober C, Shields GP, Singh P, Sugden IJ, Szalewicz K, Taylor CR, Tkatchenko A, Tuckerman ME, Vacarro F, Vasileiadis M, Vazquez-Mayagoitia A, Vogt L, Wang Y, Watson RE, de Wijs GA, Yang J, Zhu Q, Groom CR.

Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):439-59. doi: 10.1107/S2052520616007447. Epub 2016 Aug 1.

11.

Small Atomic Orbital Basis Set First-Principles Quantum Chemical Methods for Large Molecular and Periodic Systems: A Critical Analysis of Error Sources.

Sure R, Brandenburg JG, Grimme S.

ChemistryOpen. 2015 Nov 25;5(2):94-109. doi: 10.1002/open.201500192. eCollection 2016 Apr. Review.

12.

Assessment of Different Quantum Mechanical Methods for the Prediction of Structure and Cohesive Energy of Molecular Crystals.

Cutini M, Civalleri B, Corno M, Orlando R, Brandenburg JG, Maschio L, Ugliengo P.

J Chem Theory Comput. 2016 Jul 12;12(7):3340-52. doi: 10.1021/acs.jctc.6b00304. Epub 2016 Jun 29.

PMID:
27304925
13.

Screened exchange hybrid density functional for accurate and efficient structures and interaction energies.

Brandenburg JG, Caldeweyher E, Grimme S.

Phys Chem Chem Phys. 2016 Jun 21;18(23):15519-23. doi: 10.1039/c6cp01697a. Epub 2016 May 31.

PMID:
27240749
14.

Dispersion-Corrected Mean-Field Electronic Structure Methods.

Grimme S, Hansen A, Brandenburg JG, Bannwarth C.

Chem Rev. 2016 May 11;116(9):5105-54. doi: 10.1021/acs.chemrev.5b00533. Epub 2016 Apr 14.

15.

Quantification of Conventional and Nonconventional Charge-Assisted Hydrogen Bonds in the Condensed and Gas Phases.

Katsyuba SA, Vener MV, Zvereva EE, Fei Z, Scopelliti R, Brandenburg JG, Siankevich S, Dyson PJ.

J Phys Chem Lett. 2015 Nov 5;6(21):4431-6. doi: 10.1021/acs.jpclett.5b02175. Epub 2015 Oct 27.

PMID:
26496074
16.

Low-Cost Quantum Chemical Methods for Noncovalent Interactions.

Brandenburg JG, Hochheim M, Bredow T, Grimme S.

J Phys Chem Lett. 2014 Dec 18;5(24):4275-84. doi: 10.1021/jz5021313. Epub 2014 Dec 1.

PMID:
26273974
17.

Consistent structures and interactions by density functional theory with small atomic orbital basis sets.

Grimme S, Brandenburg JG, Bannwarth C, Hansen A.

J Chem Phys. 2015 Aug 7;143(5):054107. doi: 10.1063/1.4927476.

PMID:
26254642
18.

Benchmarking DFT and semiempirical methods on structures and lattice energies for ten ice polymorphs.

Brandenburg JG, Maas T, Grimme S.

J Chem Phys. 2015 Mar 28;142(12):124104. doi: 10.1063/1.4916070.

PMID:
25833562
19.

Spin crossover in Fe(II) and Co(II) complexes with the same click-derived tripodal ligand.

Schweinfurth D, Demeshko S, Hohloch S, Steinmetz M, Brandenburg JG, Dechert S, Meyer F, Grimme S, Sarkar B.

Inorg Chem. 2014 Aug 18;53(16):8203-12. doi: 10.1021/ic500264k. Epub 2014 Aug 4.

PMID:
25090159
20.

Substitution effect and effect of axle's flexibility at (pseudo-)rotaxanes.

Malberg F, Brandenburg JG, Reckien W, Hollóczki O, Grimme S, Kirchner B.

Beilstein J Org Chem. 2014 Jun 5;10:1299-307. doi: 10.3762/bjoc.10.131. eCollection 2014.

21.

Accurate Modeling of Organic Molecular Crystals by Dispersion-Corrected Density Functional Tight Binding (DFTB).

Brandenburg JG, Grimme S.

J Phys Chem Lett. 2014 Jun 5;5(11):1785-9. doi: 10.1021/jz500755u. Epub 2014 May 8.

PMID:
26273854
22.

Dispersion corrected hartree-fock and density functional theory for organic crystal structure prediction.

Brandenburg JG, Grimme S.

Top Curr Chem. 2014;345:1-23. doi: 10.1007/128_2013_488.

PMID:
24220994
23.

Geometrical correction for the inter- and intramolecular basis set superposition error in periodic density functional theory calculations.

Brandenburg JG, Alessio M, Civalleri B, Peintinger MF, Bredow T, Grimme S.

J Phys Chem A. 2013 Sep 26;117(38):9282-92. doi: 10.1021/jp406658y. Epub 2013 Sep 13.

PMID:
23947824
24.

Unidirectional molecular stacking of tribenzotriquinacenes in the solid state: a combined X-ray and theoretical study.

Brandenburg JG, Grimme S, Jones PG, Markopoulos G, Hopf H, Cyranski MK, Kuck D.

Chemistry. 2013 Jul 22;19(30):9930-8. doi: 10.1002/chem.201300761. Epub 2013 Jun 13.

PMID:
23766137

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