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Currently displaying 11801 - 11820 of 29636 publications

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

Y Shao, Z Gan, E Epifanovsky, ATB Gilbert, M Wormit, J Kussmann, AW Lange, A Behn, J Deng, X Feng, D Ghosh, M Goldey, PR Horn, LD Jacobson, I Kaliman, RZ Khaliullin, T Kuś, A Landau, J Liu, EI Proynov, YM Rhee, RM Richard, MA Rohrdanz, RP Steele, EJ Sundstrom, HL Woodcock, PM Zimmerman, D Zuev, B Albrecht, E Alguire, B Austin, GJO Beran, YA Bernard, E Berquist, K Brandhorst, KB Bravaya, ST Brown, D Casanova, C-M Chang, Y Chen, SH Chien, KD Closser, DL Crittenden, M Diedenhofen, RA DiStasio, H Do, AD Dutoi, RG Edgar, S Fatehi, L Fusti-Molnar, A Ghysels, A Golubeva-Zadorozhnaya, J Gomes, MWD Hanson-Heine, PHP Harbach, AW Hauser, EG Hohenstein, ZC Holden, T-C Jagau, H Ji, B Kaduk, K Khistyaev, J Kim, J Kim, RA King, P Klunzinger, D Kosenkov, T Kowalczyk, CM Krauter, KU Lao, AD Laurent, KV Lawler, SV Levchenko, CY Lin, F Liu, E Livshits, RC Lochan, A Luenser, P Manohar, SF Manzer, S-P Mao, N Mardirossian, AV Marenich, SA Maurer, NJ Mayhall, E Neuscamman, CM Oana, R Olivares-Amaya, DP O’Neill, JA Parkhill, TM Perrine, R Peverati, A Prociuk, DR Rehn, E Rosta, NJ Russ, SM Sharada, S Sharma, DW Small, A Sodt, T Stein, D Stück, Y-C Su, AJW Thom, T Tsuchimochi, V Vanovschi, L Vogt, O Vydrov, T Wang, MA Watson, J Wenzel, A White, CF Williams, J Yang, S Yeganeh, SR Yost, Z-Q You, IY Zhang, X Zhang, Y Zhao, BR Brooks, GKL Chan, DM Chipman, CJ Cramer, WA Goddard, MS Gordon, WJ Hehre, A Klamt, HF Schaefer, MW Schmidt, CD Sherrill, DG Truhlar, A Warshel, X Xu, A Aspuru-Guzik, R Baer, AT Bell, NA Besley, J-D Chai, A Dreuw, BD Dunietz, TR Furlani, SR Gwaltney, C-P Hsu, Y Jung, J Kong, DS Lambrecht, W Liang, C Ochsenfeld, VA Rassolov, LV Slipchenko, JE Subotnik, T Van Voorhis, JM Herbert, AI Krylov, PMW Gill, M Head-Gordon

Molecular Physics

(2014)

113

184

(doi: 10.1080/00268976.2014.952696)

Different Fluorophore Labeling Strategies and Designs Affect Millisecond Kinetics of DNA Hairpins

A Hartmann, G Krainer, M Schlierf

Molecules

(2014)

13735

(doi: 10.3390/molecules190913735)

Tackling sampling challenges in biomolecular simulations

A Barducci, J Pfaendtner, M Bonomi

Methods in Molecular Biology

(2014)

1215

151

(doi: 10.1007/978-1-4939-1465-4_8)

Corrigendum: Metal‐Free Annulation of Arenes with 2‐Aminopyridine Derivatives: The Methyl Group as a Traceless Non‐Chelating Directing Group

S Manna, K Matcha, AP Antonchick

Angewandte Chemie International Edition

(2014)

9695

(doi: 10.1002/anie.201407501)

Berichtigung: Metallfreie Anellierung von Arenen mit 2‐Aminopyridin‐Derivaten: die Methylgruppe als spurlose nichtchelatisierende dirigierende Gruppe

S Manna, K Matcha, AP Antonchick

Angewandte Chemie

(2014)

126

9850

(doi: 10.1002/ange.201407501)

Cys-Scanning disulfide crosslinking and bayesian modeling probe the transmembrane signaling mechanism of the histidine kinase, PhoQ

KS Molnar, M Bonomi, R Pellarin, GD Clinthorne, G Gonzalez, SD Goldberg, M Goulian, A Sali, WF Degrado

Structure

(2014)

1239

(doi: 10.1016/j.str.2014.04.019)

Supplementary material to "Gaseous products and Secondary Organic Aerosol formation during long term oxidation of isoprene and methacrolein"

L Brégonzio-Rozier, F Siekmann, C Giorio, E Pangui, SB Morales, B Temime-Roussel, A Gratien, V Michoud, S Ravier, A Tapparo, A Monod, J-F Doussin

(2014)

(doi: 10.5194/acpd-14-22507-2014-supplement)

Ultrafast phase-change logic device driven by melting processes.

D Loke, JM Skelton, W-J Wang, T-H Lee, R Zhao, T-C Chong, SR Elliott

Proceedings of the National Academy of Sciences of the United States of America

(2014)

111

13272

(doi: 10.1073/pnas.1407633111)

Chiral gold nanowires with boerdijk-coxeter-bernal structure

Y Zhu, J He, C Shang, X Miao, J Huang, Z Liu, H Chen, Y Han

J Am Chem Soc

(2014)

136

12746

(doi: 10.1021/ja506554j)

Toxicity prediction using heterogeneous chemical and biological data sources

A Bender

Toxicology Letters

(2014)

229

(doi: 10.1016/j.toxlet.2014.06.040)

Surface acidity of 2:1-type dioctahedral clay minerals from first principles molecular dynamics simulations

X Liu, J Cheng, M Sprik, X Lu, R Wang

Geochimica Et Cosmochimica Acta

(2014)

140

410

(doi: 10.1016/j.gca.2014.05.044)

Towards an MIE atlas - Definition and role

T Allen, J Goodman, S Gutsell, P Russell

Toxicology Letters

(2014)

229

S52

(doi: 10.1016/j.toxlet.2014.06.217)

Concise synthesis of substituted quinolizin-4-ones by ring-closing metathesis

TA Alanine, WRJD Galloway, TM McGuire, DR Spring

European Journal of Organic Chemistry

(2014)

2014

5767

(doi: 10.1002/ejoc.201402648)

Carbon-Embedded Carbon Nanotubes as Supports of Polymer Electrolyte Membrane Fuel Cell Catalysts

H Li, X Zhang, D He, T Peng, S Mu

Journal of nanoscience and nanotechnology

(2014)

6929

(doi: 10.1166/jnn.2014.8926)

Supplementary material to "Aging of secondary organic aerosol generated from the ozonolysis of α-pinene: effects of ozone, light and temperature"

C Denjean, P Formenti, B Picquet-Varrault, M Camredon, E Pangui, P Zapf, Y Katrib, C Giorio, A Tapparo, B Temime-Roussel, A Monod, B Aumont, JF Doussin

(2014)

(doi: 10.5194/acpd-14-22437-2014-supplement)

Influence of isoprene chemical mechanism on modelled changes in tropospheric ozone due to climate and land use over the 21st century

OJ Squire, AT Archibald, PT Griffiths, ME Jenkin, JA Pyle

Atmospheric Chemistry and Physics Discussions

(2014)

22385

(doi: 10.5194/acpd-14-22385-2014)

Superposition enhanced nested sampling

S Martiniani, JD Stevenson, DJ Wales, D Frenkel

Physical Review X

(2014)