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| Result Number | Material Type | Add to My Shelf Action | Record Details and Options |
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Material Type: Article
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Physics and engineering of peptide supramolecular nanostructuresHANDELMAN, Amir ; BEKER, Peter ; AMDURSKY, Nadav ; ROSENMAN, GilPhysical chemistry chemical physics : PCCP, 2012-05, Vol.14 (18), p.6391-6408 [Peer Reviewed Journal]Cambridge: Royal Society of ChemistryFull text available |
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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn : Design and assessment of accuracyWEIGEND, Florian ; AHLRICHS, ReinhartPhysical chemistry chemical physics : PCCP, 2005-09, Vol.7 (18), p.3297-3305 [Peer Reviewed Journal]Cambridge: Royal Society of ChemistryFull text available |
| 3 |
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Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energiesDILABIO, Gino A ; JOHNSON, Erin R ; OTERO-DE-LA-ROZA, AlbertoPhysical chemistry chemical physics : PCCP, 2013-08, Vol.15 (31), p.12821-12828 [Peer Reviewed Journal]Cambridge: Royal Society of ChemistryFull text available |
| 4 |
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A questionable excited-state double-proton transfer mechanism for 3-hydroxyisoquinolineZhao, Jinfeng ; Chen, Junsheng ; Cui, Yanling ; Wang, Jing ; Xia, Lixin ; Dai, Yumei ; Song, Peng ; Ma, FengcaiPhysical chemistry chemical physics : PCCP, 2015-01, Vol.17 (2), p.1142-115 [Peer Reviewed Journal]EnglandFull text available |
| 5 |
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Parallel tempering : Theory, applications, and new perspectivesEARL, David J ; DEEM, Michael WPhysical chemistry chemical physics : PCCP, 2005-12, Vol.7 (23), p.3910-3916 [Peer Reviewed Journal]Cambridge: Royal Society of ChemistryFull text available |
| 6 |
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Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivativesZhao, Jinfeng ; Chen, Junsheng ; Liu, Jianyong ; Hoffmann, Mark RPhysical chemistry chemical physics : PCCP, 2015-05, Vol.17 (18), p.11990-11999 [Peer Reviewed Journal]EnglandFull text available |
| 7 |
Material Type: Article
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Bayesian machine learning for quantum molecular dynamicsKrems, R. VPhysical chemistry chemical physics : PCCP, 2019-06, Vol.21 (25), p.13392-1341 [Peer Reviewed Journal]England: Royal Society of ChemistryFull text available |
| 8 |
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Developing paradigms of chemical bonding : adaptive natural density partitioningZUBAREV, Dmitry Yu ; BOLDYREV, Alexander IPhysical chemistry chemical physics : PCCP, 2008-01, Vol.10 (34), p.5207-5217 [Peer Reviewed Journal]Cambridge: Royal Society of ChemistryFull text available |
| 9 |
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Aggregation induced blue-shifted emission--the molecular picture from a QM/MM studyWu, Qunyan ; Zhang, Tian ; Peng, Qian ; Wang, Dong ; Shuai, ZhigangPhysical chemistry chemical physics : PCCP, 2014-01, Vol.16 (12), p.5545-5552 [Peer Reviewed Journal]EnglandFull text available |
| 10 |
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The R.E.D. tools: advances in RESP and ESP charge derivation and force field library buildingDUPRADEAN, François-Yves ; PIGACHE, Adrien ; ZAFFRAN, Thomas ; SAVINEAU, Corentin ; LELONG, Rodolphe ; GRIVEL, Nicolas ; LELONG, Dimitri ; ROSANSKI, Wilfried ; CIEPLAK, PiotrPhysical chemistry chemical physics : PCCP, 2010-07, Vol.12 (28), p.7821-7839 [Peer Reviewed Journal]Cambridge: Royal Society of ChemistryFull text available |
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