标题
Periodic DFT Calculations—Review of Applications in the Pharmaceutical Sciences
作者
关键词
-
出版物
Pharmaceutics
Volume 12, Issue 5, Pages 415
出版商
MDPI AG
发表日期
2020-05-05
DOI
10.3390/pharmaceutics12050415
参考文献
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注意:仅列出部分参考文献,下载原文获取全部文献信息。- Computational and Experimental 1H-NMR Study of Hydrated Mg-Based Minerals
- (2020) Eric G. Sorte et al. MOLECULES
- DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
- (2020) B. Hourahine et al. JOURNAL OF CHEMICAL PHYSICS
- Can We Predict the Pressure Induced Phase Transition of Urea? Application of Quantum Molecular Dynamics
- (2020) Anna Mazurek et al. MOLECULES
- Molecular Modeling in Drug Design
- (2019) Rebecca Wade et al. MOLECULES
- Reliable and practical computational description of molecular crystal polymorphs
- (2019) Johannes Hoja et al. Science Advances
- The Basics of Electronic Structure Theory for Periodic Systems
- (2019) Peter Kratzer et al. Frontiers in Chemistry
- Theoretical Prediction and Experimental Evaluation of Topological Landscape and Thermodynamic Stability of a Fluorinated Zeolitic Imidazolate Framework
- (2019) Mihails Arhangelskis et al. CHEMISTRY OF MATERIALS
- Inconvenient Truths about Solid Form Landscapes Revealed in the Polymorphs and Hydrates of Gandotinib
- (2019) Doris E. Braun et al. CRYSTAL GROWTH & DESIGN
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- (2019) Amanda Halme et al. CRYSTAL GROWTH & DESIGN
- Ni-free, built-in nanotubular drug eluting stents: Experimental and theoretical insights
- (2019) Alaa M. Soliman et al. Materials Science & Engineering C-Materials for Biological Applications
- Dapsone Form V: A Late Appearing Thermodynamic Polymorph of a Pharmaceutical
- (2019) Doris E. Braun et al. MOLECULAR PHARMACEUTICS
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- (2019) Maral Aminpour et al. MOLECULES
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- (2019) Eliška Procházková et al. ACS Applied Materials & Interfaces
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- (2019) Qing Zhao et al. CERAMICS INTERNATIONAL
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- (2019) Michal Hušák et al. CRYSTAL GROWTH & DESIGN
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- (2019) Fabien Tran et al. Physical Review Materials
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- (2019) Jean Quertinmont et al. CHEMPHYSCHEM
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- (2019) Okba Al Rahal et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
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- (2019) Doris E. Braun et al. CRYSTAL GROWTH & DESIGN
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- (2019) Ioana Sovago et al. Acta Crystallographica A-Foundation and Advances
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- (2018) C. Araujo et al. BIOMACROMOLECULES
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- (2018) Austin A. Peach et al. CRYSTENGCOMM
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- (2018) Łukasz Szeleszczuk et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2017) P Giannozzi et al. JOURNAL OF PHYSICS-CONDENSED MATTER
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- (2017) Denis A. Rychkov et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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- (2017) Hannah E. Kerr et al. Acta Crystallographica Section C-Structural Chemistry
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- (2016) Richard Telford et al. CHEMICAL COMMUNICATIONS
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- (2016) Marta K. Dudek et al. CRYSTENGCOMM
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- (2016) Yinye Xu et al. INTEGRATED FERROELECTRICS
- Application of 13 C NMR cross-polarization inversion recovery experiments for the analysis of solid dosage forms
- (2016) Dariusz Maciej Pisklak et al. INTERNATIONAL JOURNAL OF PHARMACEUTICS
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- (2016) Nicolás O. Foglia et al. Journal of Chemical Theory and Computation
- 13C solid-state NMR analysis of the most common pharmaceutical excipients used in solid drug formulations, Part I: Chemical shifts assignment
- (2016) Dariusz Maciej Pisklak et al. JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS
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- (2016) Michael T. Ruggiero et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2016) Ying Guo et al. JOURNAL OF PHYSICAL ORGANIC CHEMISTRY
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- (2016) Doris E. Braun et al. MOLECULAR PHARMACEUTICS
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- (2015) Manolis Vasileiadis et al. CHEMICAL ENGINEERING SCIENCE
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- (2015) Jiří Czernek CHEMICAL PHYSICS LETTERS
- Crystal structure prediction from first principles: The crystal structures of glycine
- (2015) Albert M. Lund et al. CHEMICAL PHYSICS LETTERS
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- (2015) Aurora J. Cruz-Cabeza et al. CHEMICAL SOCIETY REVIEWS
- The effect of temperature and pressure on the crystal structure of piperidine
- (2015) Laura E Budd et al. Chemistry Central Journal
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- (2015) M. M. H. Smets et al. CRYSTAL GROWTH & DESIGN
- Structural Characterization and Rationalization of Formation, Stability, and Transformations of Benperidol Solvates
- (2015) Agris Be̅rziņš et al. CRYSTAL GROWTH & DESIGN
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- (2015) Inês C. B. Martins et al. CRYSTAL GROWTH & DESIGN
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- (2015) Kacper Drużbicki et al. CRYSTAL GROWTH & DESIGN
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- (2015) Yating Zhou et al. CRYSTAL GROWTH & DESIGN
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- (2015) Pratik P. Upadhyay et al. CRYSTENGCOMM
- Effect of surfactant concentration on nifedipine crystal habit and its related pharmaceutical properties
- (2015) Dinesh Kumar et al. JOURNAL OF CRYSTAL GROWTH
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- (2015) Edyta Pindelska et al. JOURNAL OF PHARMACEUTICAL SCIENCES
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- (2015) A. M. Silva et al. JOURNAL OF PHYSICAL CHEMISTRY A
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- (2015) Alex N. Manin et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2015) Kacper Drużbicki et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2015) Q.Y. Hu et al. Nature Communications
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- (2015) Diwaker et al. Journal of Computational Science
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- (2015) Ioana Sovago et al. Acta Crystallographica Section C-Structural Chemistry
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- (2014) Davood Farmanzadeh et al. APPLIED SURFACE SCIENCE
- INS, DFT and temperature dependent IR investigations of dynamical properties of low temperature phase of choline chloride
- (2014) A. Pawlukojć et al. CHEMICAL PHYSICS
- Creatine: Polymorphs Predicted and Found
- (2014) Doris E. Braun et al. CRYSTAL GROWTH & DESIGN
- Contrasting Polymorphism of Related Small Molecule Drugs Correlated and Guided by the Computed Crystal Energy Landscape
- (2014) Doris E. Braun et al. CRYSTAL GROWTH & DESIGN
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- (2014) Marcel Hildebrand et al. CRYSTENGCOMM
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- (2014) A. J. Palace Carvalho et al. JOURNAL OF MOLECULAR MODELING
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- (2014) T. van Mourik et al. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
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- (2014) Ikutaro Hamada PHYSICAL REVIEW B
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- (2014) Chao Xia et al. WATER AIR AND SOIL POLLUTION
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- (2014) Jacco van de Streek et al. Acta Crystallographica Section B-Structural Science Crystal Engineering and Materials
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- (2014) Andrew D. Bond et al. IUCrJ
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- (2013) Chihiro Yamane et al. CARBOHYDRATE RESEARCH
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- (2010) Erin V. Iski et al. ACS Nano
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- (2010) Armand Budzianowski et al. ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE
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- (2010) Joanna S. Stevens et al. JOURNAL OF PHYSICAL CHEMISTRY B
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- (2010) Sharad B. Murdande et al. PHARMACEUTICAL RESEARCH
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- (2010) S. Baroni et al. Reviews in Mineralogy & Geochemistry
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- (2009) Sabiruddin Mirza et al. AAPS PHARMSCITECH
- Density-functional based tight-binding: an approximate DFT method
- (2009) Augusto F. Oliveira et al. JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY
- Importance of Vibrational Zero-Point Energy Contribution to the Relative Polymorph Energies of Hydrogen-Bonded Species
- (2008) Sharon A. Rivera et al. CRYSTAL GROWTH & DESIGN
- A study of the high-pressure polymorphs of L-serine using ab initio structures and PIXEL calculations
- (2008) Peter A. Wood et al. CRYSTENGCOMM
- Pressure-Induced Phase Transitions in Crystallinel- anddl-Cysteine
- (2008) Vasil S. Minkov et al. JOURNAL OF PHYSICAL CHEMISTRY B
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