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  • Currently displaying 11541 - 11560 of 29877 publications
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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
Different Fluorophore Labeling Strategies and Designs Affect Millisecond Kinetics of DNA Hairpins
A Hartmann, G Krainer, M Schlierf
Molecules
(2014)
19
Tackling sampling challenges in biomolecular simulations
A Barducci, J Pfaendtner, M Bonomi
Methods in molecular biology (Clifton, N.J.)
(2014)
1215
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
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)
22
Metal-Free Annulation of Arenes with 2-Aminopyridine Derivatives: The Methyl Group as a Traceless Non-Chelating Directing Group (vol 53, pg 8163, 2014)
S Manna, K Matcha, AP Antonchick
Angewandte Chemie International Edition
(2014)
53
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
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
Towards an MIE atlas - Definition and role
T Allen, J Goodman, S Gutsell, P Russell
Toxicology Letters
(2014)
229
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)
14
Toxicity prediction using heterogeneous chemical and biological data sources
A Bender
Toxicology Letters
(2014)
229
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)
14
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
Chiral Gold Nanowires with Boerdijk-Coxeter-Bernal Structure
Y Zhu, J He, C Shang, X Miao, J Huang, Z Liu, H Chen, Y Han
Journal of the American Chemical Society
(2014)
136
Facile method for preparing surface-mounted cucurbit[8]uril-based rotaxanes.
C Hu, Y Lan, F Tian, KR West, OA Scherman
Langmuir : the ACS journal of surfaces and colloids
(2014)
30
Superposition Enhanced Nested Sampling
S Martiniani, JD Stevenson, DJ Wales, D Frenkel
Physical Review X
(2014)
4
Interfacial Structure of Soft Matter Probed by SFG Spectroscopy
S Ye, Y Tong, A Ge, L Qiao, PB Davies
Chemical record (New York, N.Y.)
(2014)
14
Information-Theoretic Measurements of Coupling between Structure and Dynamics in Glass Formers
RL Jack, AJ Dunleavy, CP Royall
Physical review letters
(2014)
113
Regioselective Preparation of Saturated Spirocyclic and Ring-Expanded Fused Pyrazoles
RR Merchant, DM Allwood, DC Blakemore, SV Ley
J Org Chem
(2014)
79
Kinetic analysis of the multistep aggregation mechanism of monoclonal antibodies
L Nicoud, P Arosio, M Sozo, A Yates, E Norrant, M Morbidelli
The journal of physical chemistry. B
(2014)
118