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在“Elsevier电子期刊”中，命中：66条，耗时：小于0.01 秒

在所有数据库中总计命中：256条

1.Magnesium bicarbonate and carbonate interactions in aqueous solutions: An infrared spectroscopic and quantum chemical study

作者：Andri Stefá ; nsson^a ; ^as@hi.is ; Kono H. Lemke^b ; Pascale Bé ; né ; zeth^c ; Jacques Schott^c

关键词：Infrared spectroscopy ; Density functional calculations ; Aqueous carbon speciation ; Ion pair

刊名：Geochimica et Cosmochimica Acta

出版年：2017

2.Using DFT methodology for more reliable predictive models: Design of inhibitors of Golgi α-Mannosidase II

作者：Adela Bobovská ; ^a ; ^b ; ^{chembobo@savba.sk" class="auth_mail" title="E-mail the corresponding author} ; Igor Tvaro&scaron ; ka^a ; ^{chemitsa@savba.sk" class="auth_mail" title="E-mail the corresponding author} ; Juraj Kó ; ňa^a ; ^{chemkona@savba.sk" class="auth_mail" title="E-mail the corresponding author}

关键词：GMII ; Golgi α-mannosidase II ; LMan ; lysosomal α-mannosidase ; QM-DFT ; quantum mechanical density functional theory calculations ; GH ; glycoside hydrolase ; E.C. ; enzyme commission number ; I-E ; inhibitor-enzyme complex ; I-BS ; inhibitor-binding site complex ; I-BSF ; inhibitor-binding site fragment ; ED ; empirical descriptor ; MMD ; molecular mechanics descriptor ; LIE ; linear interaction energy method

刊名：Journal of Molecular Graphics and Modelling

出版年：2016

3.Computational insights into the protonation states of catalytic dyad in BACE1-acyl guanidine based inhibitor complex

作者：Abdulkadir Kocak^a ; ^{kocak@gtu.edu.tr} ; Ismail Erol^a ; Muslum Yildiz^b ; Hatice Can^a ; ^{hcan@gtu.edu.tr}

关键词：BACE-1 ; β-secretase ; Molecular dynamics ; DFT ; Protonation state ; Docking

刊名：Journal of Molecular Graphics and Modelling

出版年：2016

4.Cathode solid electrolyte interface’s function originated from salt type additives in lithium ion batteries

作者：Yu Kaneko^a ; ^{y.kaneko@samsung.com} ; ^{yukan280@gmail.com} ; Juyeon Park^b ; ^{jy905.park@samsung.com} ; Hokuto Yokotsuji^a ; ^{h.yokotsuji@samsung.com} ; Makoto Odawara^c ; ^{m.odawara@samsung.com} ; Hironari Takase^c ; ^{hironari.takase@samsung.com} ; Makoto Ue^b ; ^{hyeseong.woo@samsung.com} ; Maeng-Eun Lee^b ; ^{maengeun.lee@samsung.com}

关键词：SEI ; solid electrolyte interface ; EL ; electrolyte ; STA ; salt type additive ; LiB ; lithium ion battery ; LiBOB ; lithium bis (oxalato) borate ; LiDFOB ; lithium difluoro (oxalato) borate ; XPS ; X-ray photoelectron spectroscopy ; EPR ; electron paramagnetic resonance ; DFT ; density function theory ; LCO ; lithium cobalt oxide ; IC ; ion chromatography ; NMR ; nuclear magnetic resonance ; QM ; quantum mechanics ; MD ; molecular dynamics ; QM/MM ; Quantum mechanics and Molecular mechanics ; LJ ; Lennard-Jones ; GAFF ; gener

刊名：Electrochimica Acta

出版年：2016

5.Assessing the performance of popular QM methods for calculation of conformational energies of trialanine

作者：Yongxiu Li^a ; ^b ; Saiqun Zhang^b ; John Z.H. Zhang^b ; ^c ; ^d ; Xiao He^b ; ^c ; ^{xiaohe@phy.ecnu.edu.cn" class="auth_mail" title="E-mail the corresponding author}

刊名：Chemical Physics Letters

出版年：2016

6.Catalytic mechanism of human glyoxalase I studied by quantum-mechanical cluster calculations

作者：Sonia Jafari^a ; Ulf Ryde^b ; Mehdi Irani^a ; ^{m.irani@uok.ac.ir" class="auth_mail" title="E-mail the corresponding author} ; ^{iranimehdi@yahoo.com" class="auth_mail" title="E-mail the corresponding author}

关键词：Glyoxalase I ; Mechanism ; DFT ; QM-cluster method ; Stereospecificity

刊名：Journal of Molecular Catalysis B: Enzymatic

出版年：2016

7.Correlation of the π-conjugation chain length and the property and photovoltaic performance of benzo[1,2-b:4,5-b′]dithiophene-cored A-π-D-π-A type molecules

作者：Lilei Wang^a ; ^b ; Ying Zhang^c ; Ni Yin^b ; Yi Lin^d ; Wei Gao^b ; Qun Luo^b ; Hongwei Tan^c ; Hai-Bo Yang^a ; ^{hbyang@chem.ecnu.edu.cn" class="auth_mail" title="E-mail the corresponding author} ; Chang-Qi Ma^b ; ^{cqma2011@sinano.ac.cn" class="auth_mail" title="E-mail the corresponding author}

关键词：A-π-D-π-A small molecule ; Benzo[1 ; 2-b4 ; 5-b']dithiophene derivative ; Regioregular oligothiophene π-bridge ; Organic solar cell ; DFT calculation

刊名：Solar Energy Materials and Solar Cells

出版年：2016

8.Theoretical study of chlordecone and surface groups interaction in an activated carbon model under acidic and neutral conditions

关键词：Chlordecone ; Activated carbon ; Surface groups ; MMH ; DFT ; QTAIM

刊名：Journal of Molecular Graphics and Modelling

出版年：2016

9.An evaluation of indirubin analogues as phosphorylase kinase inhibitors

作者：Jaida Begum^a ; ^b ; Vassiliki T. Skamnaki^c ; Colin Moffatt^b ; Nicolas Bischler^d ; Josephine Sarrou^d ; Alexios-Leandros Skaltsounis^e ; Demetres D. Leonidas^c ; Nikos G. Oikonomakos^d ; ¹ ; Joseph M. Hayes^a ; ^b ; ^{jhayes@uclan.ac.uk" class="auth_mail" title="E-mail the corresponding author}

关键词：AU-ROC ; area under receiver operator characteristic ; DFT ; density functional theory ; MD ; molecular dynamics ; NSLR ; normalized sum of the logarithm of ranks ; NSMLR ; normalized sum of the modified logarithm of ranks ; PhK ; phosphorylase kinase ; QM/MM ; quantum mechanics/molecular mechanics ; QM/MM-PBSA ; quantum mechanics/molecular mechanics&ndash ; Poisson Boltzmann surface area ; QM-PLD ; quantum mechanics-polarized ligand docking ; ROC ; receiver operator characteristic ; SAR ; structure activity relations

刊名：Journal of Molecular Graphics and Modelling

出版年：2015

10.Computational metallomics of the anticancer drug cisplatin

作者：Vania Calandrini^a ; ¹ ; Giulia Rossetti^a ; ^b ; ^c ; ¹ ; Fabio Arnesano^d ; Giovanni Natile^d ; Paolo Carloni^a

关键词：Metalloproteins ; Cisplatin ; Drug resistance ; DFT ; Hybrid QM/MM simulations ; Computational spectroscopy

刊名：Journal of Inorganic Biochemistry

出版年：2015

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