First principles methods using CASTEP

Fanjie Kong, Yanhua Liu, Baolin Wang, Yanzong Wang und Lili Wang. (2012) Lattice dynamics of PbTe polymorphs from first principles. Computational Materials Science 56, 18-24

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Yanlu Li, Xian Zhao, Weiliu Fan, Honggang Sun und Xiufeng Cheng. (2012) Role of cross section on the stability and electronic structure of Ag-doped ZnO nanowires. Journal of Nanoparticle Research 14:3,

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Alex Rojas, Luis Gómez-Hortigüela und Miguel A. Camblor. (2012) Zeolite Structure Direction by Simple Bis(methylimidazolium) Cations: The Effect of the Spacer Length on Structure Direction and of the Imidazolium Ring Orientation on the ¹⁹ F NMR Resonances. Journal of the American Chemical Society120215154936001

Online publication date: 15-Feb-2012.

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Anne-Laure Rollet, Mathieu Allix, Emmanuel Veron, Michael Deschamps, Valérie Montouillout, Matthew R. Suchomel, Emmanuelle Suard, Maud Barre, Manuel Ocaña, Aymeric Sadoc, Florent Boucher, Catherine Bessada, Dominique Massiot und Franck Fayon. (2012) Synthesis and Structure Resolution of RbLaF ₄. Inorganic Chemistry120208092934002

Online publication date: 8-Feb-2012.

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Tianfu Zhang, Marco Sacchi, David A King und Stephen M Driver. (2012) Coverage-Dependent Structural Evolution in the Interaction of NO₂ with Au{111}. The Journal of Physical Chemistry C120205103834004

Online publication date: 5-Feb-2012.

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Qi-Jun Liu, Zheng-Tang Liu, Li-Ping Feng, Hao Tian und Wei Zeng. (2012) First-Principles Investigations on Structural, Elastic, Electronic, and Optical Properties of Tetragonal HfSiO4. Brazilian Journal of Physics

Online publication date: 3-Feb-2012.

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Estrella Ramos, B. Marel Monroy, Juan Carlos Alonso, Luis E. Sansores, Roberto Salcedo und Ana Martínez. (2012) Theoretical Study of the Electronic Properties of Silicon Nanocrystals Partially Passivated with Cl and F. The Journal of Physical Chemistry C120202142406000

Online publication date: 2-Feb-2012.

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Zhiwei Cui, Feng Gao, Zhihua Cui und Jianmin Qu. (2012) A Second Nearest-Neighbor Embedded Atom Method Interatomic Potential for Li-Si Alloys. Journal of Power Sources

Online publication date: 1-Feb-2012.

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Alexei Bosak, Michael Krisch, Dmitry Chernyshov, Björn Winkler, Victor Milman, Keith Refson und Clemens Schulze-Briese. (2012) New insights into the lattice dynamics of α-quartz. Zeitschrift für Kristallographie 227:2, 84-91

Online publication date: 1-Feb-2012.

Abstract . PDF (480 KB) . PDF with links (450 KB) 

Francesco Buonocore und Andrea di Matteo. (2012) New insights into oxidation properties and band structure of fluorescein dyes from ab initio calculations. Theoretical Chemistry Accounts 131:2,

Online publication date: 1-Feb-2012.

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James Aldous, Christopher Burrows, Ana Sánchez, Richard Beanland, Ian Maskery, Matthew Bradley, Manuel dos Santos Dias, Julie Staunton und Gavin Bell. (2012) Cubic MnSb: Epitaxial growth of a predicted room temperature half-metal. Physical Review B 85:6,

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Min Zhang, Shilie Pan, Jian Han, Zhihua Yang, Xin Su und Wenwu Zhao. (2012) Li2Sr4B12O23: A new alkali and alkaline-earth metal mixed borate with [B10O18]6− network and isolated [B2O5]4− unit. Journal of Solid State Chemistry

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Wen-Xia Niu und Hong Zhang. (2012) Ar adsorptions on Al (111) and Ir (111) surfaces: a first-principles study. Chinese Physics B 21:2, 026802

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Tingting Lin, Xiang-Yang Liu und Chaobin He. (2012) Calculation of Infrared/Raman Spectra and Dielectric Properties of Various Crystalline Poly(lactic acid)s by Density Functional Perturbation Theory (DFPT) Method. The Journal of Physical Chemistry B120131135308004

Online publication date: 31-Jan-2012.

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Naoki Imamura, Hiroshi Mizoguchi und Hideo Hosono. (2012) Superconductivity in La T _M BN and La ₃ T _{M 2} B ₂ N ₃ ( T _M = Transition Metal) Synthesized under High Pressure. Journal of the American Chemical Society120124160500006

Online publication date: 24-Jan-2012.

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Luke A. O’Dell, Christopher I. Ratcliffe, Xianqi Kong und Gang Wu. (2012) Multinuclear Solid-State Nuclear Magnetic Resonance and Density Functional Theory Characterization of Interaction Tensors in Taurine. The Journal of Physical Chemistry A120117112640006

Online publication date: 17-Jan-2012.

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Kangfu Zhou, Yihua Zhu, Xiaoling Yang, Jinghong Zhou und Chunzhong Li. (2012) Demonstration of Photoluminescence and Metal-Enhanced Fluorescence of Exfoliated MoS2. ChemPhysChemn/a-n/a

Online publication date: 13-Jan-2012.

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Jakub S. Jirkovsky, Itai Panas, Simon Romani, Elisabet Ahlberg und David J. Schiffrin. (2012) Potential Dependent Structural Memory Effects in Au-Pd Nanoalloys. The Journal of Physical Chemistry Letters120106134132009

Online publication date: 6-Jan-2012.

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Robert J. Attrell, Cory M. Widdifield, Ilia Korobkov und David L. Bryce. (2012) Weak Halogen Bonding in Solid Haloanilinium Halides Probed Directly via Chlorine-35, Bromine-81, and Iodine-127 NMR Spectroscopy. Crystal Growth & Design120106131917004

Online publication date: 6-Jan-2012.

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Yutaka Natsume, Teiichiro Kohno, Takashi Minakata, Tokuzo Konishi, Eric M. Gullikson und Yasuji Muramatsu. (2012) Chemical-State Analysis of Organic Semiconductors using Soft X-Ray Absorption Spectroscopy Combined with First-Principles Calculation. The Journal of Physical Chemistry A120104133917005

Online publication date: 4-Jan-2012.

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Kai Feng, Wenlong Yin, Ran He, Zheshuai Lin, Shifeng Jin, Jiyong Yao, Peizhen Fu und Yicheng Wu. (2012) NaGe3P3: a new ternary germanium phosphide featuring an unusual [Ge3P7] ring. Dalton Transactions

Online publication date: 1-Jan-2012.

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Feng Yuan, Qinfen Gu, Yanhui Guo, Weiwei Sun, Xiaowei Chen und Xuebin Yu. (2012) Structure and hydrogen storage properties of the first rare-earth metal borohydride ammoniate: Y(BH4)3·4NH3. Journal of Materials Chemistry

Online publication date: 1-Jan-2012.

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Zhiwei Cui, Feng Gao, Zhihua Cui und Jianmin Qu. (2012) Developing a second nearest-neighbor modified embedded atom method interatomic potential for lithium. Modelling and Simulation in Materials Science and Engineering 20:1, 015014

Online publication date: 1-Jan-2012.

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A. Bhattacharya, S. Bhattacharya und G. Das. (2012) Band gap engineering by functionalization of BN sheet. Physical Review B 85:3,

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Pan Li, Xian Zhao, Yanlu Li, Honggang Sun, Liming Sun, Xiufeng Cheng, Xiaopeng Hao und Weiliu Fan. (2012) Effects of surface chemistry on the morphology transformation of ZnWO4 nanocrystals: investigated from experiment and theoretical calculations. CrystEngComm 14:3, 920

Online publication date: 1-Jan-2012.

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Yonggang Wang, Ran He, Ming Yang, Ting Wen, Hao Zhang, Jie Liang, Zheshuai Lin, Yingxia Wang, Guobao Li und Jianhua Lin. (2012) Hydrothermal growths, optical features and first-principles calculations of sillenite-type crystals comprising discrete MO4 tetrahedra. CrystEngComm 14:3, 1063

Online publication date: 1-Jan-2012.

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Lezhong Li, Weiqing Yang, Yingchun Ding und Xinghua Zhu. (2012) First principle study of the electronic structure of hafnium-doped anatase TiO ₂. Journal of Semiconductors 33:1, 012002

Online publication date: 1-Jan-2012.

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Linjuan Zhang, Jiong Li, Yaping Du, Jianqiang Wang, Xiangjun Wei, Jing Zhou, Jie Cheng, Wangsheng Chu, Zheng Jiang, Yuying Huang, Chunhua Yan, Shuo Zhang und Ziyu Wu. (2012) Lattice distortion and its role in the magnetic behavior of the Mn-doped ZnO system. New Journal of Physics 14:1, 013033

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Itziar Goikoetxea, Juan Beltrán, Jörg Meyer, J Iñaki Juaristi, Maite Alducin und Karsten Reuter. (2012) Non-adiabatic effects during the dissociative adsorption of O ₂ at Ag(111)? A first-principles divide and conquer study. New Journal of Physics 14:1, 013050

Online publication date: 1-Jan-2012.

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Wojciech Grochala, Michał Ksawery Cyrański, Mariana Derzsi, Tomasz Michałowski, Przemysław J. Malinowski, Zoran Mazej, Dominik Kurzydłowski, Wiktor Koźmiński, Armand Budzianowski und Piotr J. Leszczyński. (2012) Crystal and electronic structure, lattice dynamics and thermal properties of Ag(i)(SO3)R (R = F, CF3) Lewis acids in the solid state. Dalton Transactions

Online publication date: 1-Jan-2012.

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L. Fishwick, M. Walker, M. Bradley, D. Woodruff und C. McConville. (2012) Surface structure of GaP(110): Ion scattering and density functional theory study. Physical Review B 85:4,

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Miguel Martinez-Canales, Chris Pickard und Richard Needs. (2012) Thermodynamically Stable Phases of Carbon at Multiterapascal Pressures. Physical Review Letters 108:4,

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Jian Sun, Miguel Martinez-Canales, Dennis Klug, Chris Pickard und Richard Needs. (2012) Persistence and Eventual Demise of Oxygen Molecules at Terapascal Pressures. Physical Review Letters 108:4,

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Roland Gillen und John Robertson. (2012) Hybrid functional calculations of the Al impurity in α quartz: Hole localization and electron paramagnetic resonance parameters. Physical Review B 85:1,

Online publication date: 1-Jan-2012.

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A. Albinati, D. Colognesi, P.A. Georgiev, C.M. Jensen und A.J. Ramirez-Cuesta. (2012) On the effect of thermal treatment and hydrogen vibrational dynamics in sodium alanates: an inelastic neutron scattering study. Journal of Alloys and Compounds

Online publication date: 1-Jan-2012.

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Wenwu Zhao, Shilie Pan, Yongjiang Wang, Zhihua Yang, Xian Wang und Jian Han. (2012) Structure, Growth and Properties of a Novel Polar Material, KSr4B3O9. Journal of Solid State Chemistry

Online publication date: 1-Jan-2012.

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G.T.P. Charnock, M. Krzystyniak und Ilya Kuprov. (2012) Molecular structure refinement by direct fitting of atomic coordinates to experimental ESR spectra. Journal of Magnetic Resonance

Online publication date: 1-Jan-2012.

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Fatma Saad Saoud, Jean Claude Plenet und Mohamed Henini. (2012) Structural, electronic and vibrational properties of InN under high pressure. Physica B: Condensed Matter

Online publication date: 1-Jan-2012.

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Elena Bichoutskaia, Zheng Liu, Navaratnarajah Kuganathan, Eric Faulques, Kazu Suenaga, Ian J. Shannon und Jeremy Sloan. (2012) High-precision imaging of an encapsulated Lindqvist ion and correlation of its structure and symmetry with quantum chemical calculations. Nanoscale

Online publication date: 1-Jan-2012.

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Michaël Deschamps, Sylvian Cadars, Edouard Gilbert, Philippe Azaïs, Encarnacion Raymundo-Pinero, François Béguin und Dominique Massiot. (2012) A solid-state NMR study of C70: a model molecule for amorphous carbons. Solid State Nuclear Magnetic Resonance

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Feng Gao und Jianmin Qu. (2012) Calculating the diffusivity of Cu and Sn in Cu3Sn intermetallic by molecular dynamics simulations. Materials Letters

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Jiří Czernek, Tomasz Pawlak und Marek J. Potrzebowski. (2012) Benchmarks for the 13C NMR chemical shielding tensors in peptides in the solid state. Chemical Physics Letters

Online publication date: 1-Jan-2012.

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Frédéric Blanc, Derek S. Middlemiss, Lucienne Buannic, John L. Palumbo, Ian Farnan und Clare P. Grey. (2012) Thermal Phase Transformations in LaGaO3 and LaAlO3 Perovskites: An Experimental and Computational Solid-State NMR Study. Solid State Nuclear Magnetic Resonance

Online publication date: 1-Jan-2012.

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V.V. Atuchin, L.I. Isaenko, V.G. Kesler, Z.S. Lin, M.S. Molokeev, A.P. Yelisseyev und S.A. Zhurkov. (2012) Exploration on anion ordering, optical properties and electronic structure in K3WO3F3 elpasolite. Journal of Solid State Chemistry

Online publication date: 1-Jan-2012.

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Xiaohui Zhu, Ning Chen, Lihua Liu und Yang Li. (2012) Study on rare-earth–doped type-I germanium clathrates. Journal of Applied Physics 111:7, 07E305

Online publication date: 1-Jan-2012.

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Marco Sacchi, Martin C. E. Galbraith und Stephen J. Jenkins. (2012) The interaction of iron pyrite with oxygen, nitrogen and nitrogen oxides: a first-principles study. Physical Chemistry Chemical Physics

Online publication date: 1-Jan-2012.

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Martin Dračínský und Petr Bouř. (2012) Vibrational averaging of the chemical shift in crystalline α-glycine. Journal of Computational Chemistryn/a-n/a

Online publication date: 1-Jan-2012.

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T. Shiramomo, B. Gao, F. Mercier, S. Nishizawa, S. Nakano, Y. Kangawa und K. Kakimoto. (2012) Thermodynamical analysis of polytype stability during PVT growth of SiC using 2D nucleation theory. Journal of Crystal Growth

Online publication date: 1-Jan-2012.

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V. K. Lazarov, P. J. Hasnip, Z. Cai, K. Yoshida und K. S. Ziemer. (2012) The effect of MgO(111) interlayer on the interface phase stability and structure of BaFe12O19/SiC(0001). Journal of Applied Physics 111:7, 07A515

Online publication date: 1-Jan-2012.

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Michael Busch, Elisabet Ahlberg und Itai Panas. 2011. Activation Energies in Computational Chemistry-A Case Study. , 93-111.

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Martin Dračínský, Miloš Buděšínský, Beata Warżajtis und Urszula Rychlewska. (2011) Solution and Solid-State Effects on NMR Chemical Shifts in Sesquiterpene Lactones: NMR, X-ray, and Theoretical Methods. The Journal of Physical Chemistry A111229160624000

Online publication date: 29-Dec-2011.

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Dajiang Mei, Wenlong Yin, Kai Feng, Zheshuai Lin, Lei Bai, Jiyong Yao und Yicheng Wu. (2011) LiGaGe ₂ Se ₆ : A New IR Nonlinear Optical Material with Low Melting Point. Inorganic Chemistry111221115128003

Online publication date: 21-Dec-2011.

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Andrew Horsfield. (2011) Where does tight binding go from here?. physica status solidi (b)n/a-n/a

Online publication date: 20-Dec-2011.

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Joydeep Pal, Geoffrey Tse, Vesel Haxha, Max A. Migliorato und Stanko Tomić. (2011) Importance of non linear piezoelectric effect in Wurtzite III-N semiconductors. Optical and Quantum Electronics

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A. Yangthaisong. (2011) Electronic and Lattice Vibrational Properties of Cubic SrHfO3 from First-Principles Calculations. Journal of Electronic Materials

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Daejin Kim, Dong Hyun Jung, Kyung-Hyun Kim, Hyein Guk, Sang Soo Han, Kihang Choi und Seung-Hoon Choi. (2011) Pillared Covalent Organic Frameworks with Balanced Volumetric and Gravimetric Hydrogen Uptake. The Journal of Physical Chemistry C111215105228002

Online publication date: 15-Dec-2011.

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Marco Delgado, Françoise Delbecq, Catherine C. Santini, Frédéric Lefebvre, Sébastien Norsic, Piotr Putaj, Philippe Sautet und Jean-Marie Basset. (2011) Evolution of Structure and of Grafting Properties of γ-Alumina with Pretreatment Temperature. The Journal of Physical Chemistry C111213085719006

Online publication date: 13-Dec-2011.

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A P Litvinchuk, Zh Bunzarov und M N Iliev. (2011) Electronic structure, optical properties and lattice dynamics of MgSO ₃ ⋅6H ₂ O. Journal of Physics: Condensed Matter 23:48, 485401

Online publication date: 7-Dec-2011.

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Jun Li, Tatsumi Ishihara und Kazunari Yoshizawa. (2011) Theoretical Revisit of the Direct Synthesis of H ₂ O ₂ on Pd and Au@Pd Surfaces: A Comprehensive Mechanistic Study. The Journal of Physical Chemistry C111207075729004

Online publication date: 7-Dec-2011.

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James Naughton, Andrew Pratt, Charles W. Woffinden, Christopher Eames, Steve P. Tear, Sarah M. Thompson, Adam F. Lee und Karen Wilson. (2011) Metastable De-excitation Spectroscopy and Density Functional Theory Study of the Selective Oxidation of Crotyl Alcohol over Pd(111). The Journal of Physical Chemistry C111207154427000

Online publication date: 7-Dec-2011.

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Sami Malola, Stian Svelle, Francesca Lønstad Bleken und Ole Swang. (2011) Detailed Reaction Paths for Zeolite Dealumination and Desilication From Density Functional Calculations. Angewandte Chemien/a-n/a

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Sami Malola, Stian Svelle, Francesca Lønstad Bleken und Ole Swang. (2011) Detailed Reaction Paths for Zeolite Dealumination and Desilication From Density Functional Calculations. Angewandte Chemie International Editionn/a-n/a

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Hongwei Huang, Jiyong Yao, Zheshuai Lin, Xiaoyang Wang, Ran He, Wenjiao Yao, Naixia Zhai und Chuangtian Chen. (2011) Molecular Engineering Design to Resolve the Layering Habit and Polymorphism Problems in Deep UV NLO Crystals: New Structures in MM′Be ₂ B ₂ O ₆ F (M═Na, M′═Ca; M═ K, M′═Ca, Sr). Chemistry of Materials111205090618001

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Online publication date: 2-Dec-2011.

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David A. Bardwell, Claire S. Adjiman, Yelena A. Arnautova, Ekaterina Bartashevich, Stephan X. M. Boerrigter, Doris E. Braun, Aurora J. Cruz-Cabeza, Graeme M. Day, Raffaele G. Della Valle, Gautam R. Desiraju, Bouke P. van Eijck, Julio C. Facelli, Marta B. Ferraro, Damian Grillo, Matthew Habgood, Detlef W. M. Hofmann, Fridolin Hofmann, K. V. Jovan Jose, Panagiotis G. Karamertzanis, Andrei V. Kazantsev, John Kendrick, Liudmila N. Kuleshova, Frank J. J. Leusen, Andrey V. Maleev, Alston J. Misquitta, Sharmarke Mohamed, Richard J. Needs, Marcus A. Neumann, Denis Nikylov, Anita M. Orendt, Rumpa Pal, Constantinos C. Pantelides, Chris J. Pickard, Louise S. Price, Sarah L. Price, Harold A. Scheraga, Jacco van de Streek, Tejender S. Thakur, Siddharth Tiwari, Elisabetta Venuti und Ilia K. Zhitkov. (2011) Towards crystal structure prediction of complex organic compounds – a report on the fifth blind test. Acta Crystallographica Section B Structural Science 67:6, 535-551

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E. Benecha und E. Lombardi. (2011) Cr in diamond: A first-principles study. Physical Review B 84:23,

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Andrew Morris, C. Grey, R. Needs und Chris Pickard. (2011) Energetics of hydrogen/lithium complexes in silicon analyzed using the Maxwell construction. Physical Review B 84:22,

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M. Sacchi, D.J. Wales und S.J. Jenkins. (2011) Bond-Selective Energy Redistribution in the Chemisorption of CH3D and CD3H on Pt{110}-(1 × 2): a First-Principles Molecular Dynamics Study. Computational and Theoretical Chemistry

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X. -F. Zhou, Y. Tian und H. -T. Wang. (2011) Large shear strength enhancement of gamma-boron by normal compression. Journal of Superhard Materials 33:6, 401-408

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B.Y. Ao, X.L. Wang, P. Shi, P.H. Chen, X.Q. Ye, X.C. Lai, J.J. Ai und T. Gao. (2011) Lattice contraction of cerium hydrides from first-principles LDA + U calculations. International Journal of Hydrogen Energy

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Zhuan-Ping Zheng, Wen-Hui Fan und Hui Yan. (2011) Terahertz absorption spectra of benzene-1,2-diol, benzene-1,3-diol and benzene-1,4-diol. Chemical Physics Letters

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D.L. Geatches, S.J. Clark und H.C. Greenwell. (2011) Iron Reduction in Nontronite-Type Clay Minerals: Modelling a Complex System. Geochimica et Cosmochimica Acta

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Amy L. Webber, Stefano Masiero, Silvia Pieraccini, Jonathan C. Burley, Andrew S. Tatton, Dinu Iuga, Tran N. Pham, Gian Piero Spada und Steven P. Brown. (2011) Identifying Guanosine Self Assembly at Natural Isotopic Abundance by High-Resolution ¹ H and ¹³ C Solid-State NMR Spectroscopy. Journal of the American Chemical Society111117090919002

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C. Frommen, M.H. Sørby, P. Ravindran, P. Vajeeston, H. Fjellvåg und B.C. Hauback. (2011) Synthesis, Crystal Structure, and Thermal Properties of the First Mixed-Metal and Anion-Substituted Rare Earth Borohydride LiCe(BH ₄ ) ₃ Cl. The Journal of Physical Chemistry C111107155204009

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S. Murphy, A. Chroneos, R. Grimes, C. Jiang und U. Schwingenschlögl. (2011) Phase stability and the arsenic vacancy defect in In_{x}Ga_{1−x}As. Physical Review B 84:18,

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V. L. Vinograd, A. M. Dymshits, B. Winkler und A. V. Bobrov. (2011) Computer simulation of Na-bearing majoritic garnet. Doklady Earth Sciences 441:1, 1508-1511

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A. Gray, I. Bethune, R. Kenway, L. Smith, M. Guest, C. Kitchen, P. Calleja, A. Korzynski, S. Rankin, M. Ashworth, A. Porter, I. Todorov, M. Plummer, E. Jones, L. Steenman-Clark, B. Ralston und C. Laughton. (2011) Mapping application performance to HPC architecture. Computer Physics Communications

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