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Refinado por: Base de dados/Biblioteca: Elektronische Zeitschriftenbibliothek remover assunto: Quantum Theory remover Physical Chemistry Chemical Physics : Pccp remover
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Physics and engineering of peptide supramolecular nanostructures
Physics and engineering of peptide supramolecular nanostructures
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Physics and engineering of peptide supramolecular nanostructures

HANDELMAN, Amir ; BEKER, Peter ; AMDURSKY, Nadav ; ROSENMAN, Gil

Physical chemistry chemical physics : PCCP, 2012-05, Vol.14 (18), p.6391-6408 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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2
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn : Design and assessment of accuracy
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn : Design and assessment of accuracy
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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 accuracy

WEIGEND, Florian ; AHLRICHS, Reinhart

Physical chemistry chemical physics : PCCP, 2005-09, Vol.7 (18), p.3297-3305 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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3
Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies
Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies
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Performance of conventional and dispersion-corrected density-functional theory methods for hydrogen bonding interaction energies

DILABIO, Gino A ; JOHNSON, Erin R ; OTERO-DE-LA-ROZA, Alberto

Physical chemistry chemical physics : PCCP, 2013-08, Vol.15 (31), p.12821-12828 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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4
A questionable excited-state double-proton transfer mechanism for 3-hydroxyisoquinoline
A questionable excited-state double-proton transfer mechanism for 3-hydroxyisoquinoline
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A questionable excited-state double-proton transfer mechanism for 3-hydroxyisoquinoline

Zhao, Jinfeng ; Chen, Junsheng ; Cui, Yanling ; Wang, Jing ; Xia, Lixin ; Dai, Yumei ; Song, Peng ; Ma, Fengcai

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (2), p.1142-115 [Periódico revisado por pares]

England

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5
Parallel tempering : Theory, applications, and new perspectives
Parallel tempering : Theory, applications, and new perspectives
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Parallel tempering : Theory, applications, and new perspectives

EARL, David J ; DEEM, Michael W

Physical chemistry chemical physics : PCCP, 2005-12, Vol.7 (23), p.3910-3916 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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6
Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives
Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives
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Competitive excited-state single or double proton transfer mechanisms for bis-2,5-(2-benzoxazolyl)-hydroquinone and its derivatives

Zhao, Jinfeng ; Chen, Junsheng ; Liu, Jianyong ; Hoffmann, Mark R

Physical chemistry chemical physics : PCCP, 2015-05, Vol.17 (18), p.11990-11999 [Periódico revisado por pares]

England

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7
Bayesian machine learning for quantum molecular dynamics
Bayesian machine learning for quantum molecular dynamics
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Bayesian machine learning for quantum molecular dynamics

Krems, R. V

Physical chemistry chemical physics : PCCP, 2019-06, Vol.21 (25), p.13392-1341 [Periódico revisado por pares]

England: Royal Society of Chemistry

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8
Developing paradigms of chemical bonding : adaptive natural density partitioning
Developing paradigms of chemical bonding : adaptive natural density partitioning
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Developing paradigms of chemical bonding : adaptive natural density partitioning

ZUBAREV, Dmitry Yu ; BOLDYREV, Alexander I

Physical chemistry chemical physics : PCCP, 2008-01, Vol.10 (34), p.5207-5217 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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9
Aggregation induced blue-shifted emission--the molecular picture from a QM/MM study
Aggregation induced blue-shifted emission--the molecular picture from a QM/MM study
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Aggregation induced blue-shifted emission--the molecular picture from a QM/MM study

Wu, Qunyan ; Zhang, Tian ; Peng, Qian ; Wang, Dong ; Shuai, Zhigang

Physical chemistry chemical physics : PCCP, 2014-01, Vol.16 (12), p.5545-5552 [Periódico revisado por pares]

England

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10
The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building
The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building
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The R.E.D. tools: advances in RESP and ESP charge derivation and force field library building

DUPRADEAN, François-Yves ; PIGACHE, Adrien ; ZAFFRAN, Thomas ; SAVINEAU, Corentin ; LELONG, Rodolphe ; GRIVEL, Nicolas ; LELONG, Dimitri ; ROSANSKI, Wilfried ; CIEPLAK, Piotr

Physical chemistry chemical physics : PCCP, 2010-07, Vol.12 (28), p.7821-7839 [Periódico revisado por pares]

Cambridge: Royal Society of Chemistry

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