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Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials

【机译】：晶体学报B部分，结构科学，晶体工程与材料

ISSN：-
出版周期：Bimonthly
语言：English

起始发布年份：2013
出版者：Oxford : Wiley-Blackwell, 2013-
出版地：England

NLM刊名缩写：Acta Crystallogr B Struct Sci Cryst Eng Mater

数据库引入：PubMed: v69pt1, Feb. 2013-

MeSH词表主题词：Crystallization*; Crystallography*

备注：Print issues ceased with v. 69, pt. 6 (Dec. 2013). Also issued online.展开▼

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1.Insight into the role of pre-assembly and desolvation in crystal nucleation: a case of p-nitrobenzoic acid

机译：洞察预组装和去溶剂化在晶体成核中的作用：以对硝基苯甲酸为例
- 作者：Shuyi Zong;Jingkang Wang;Hao Wu;Qi Liu;Yunhui Hao;Xin Huang;Dehui Wu;Guanchen Zhou;Hongxun Hao
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- crystal nucleation solution chemistry solute–solvent interaction desolvation nucleation dynamics;
2.Automated electron diffraction tomography – development and applications

机译：自动化电子衍射层析成像技术的开发与应用
- 作者：Ute Kolb;Yaşar Krysiak;Sergi Plana-Ruiz
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- electron diffraction tomography single-crystal structure analysis disorder analysis nanomaterials electron crystallography;
3.Three differently coloured polymorphs of 36-bis(4-chlorophenyl)-25-dipropyl-25-dihydropyrrolo34-cpyrrole-14-dione

机译：36-双（4-氯苯基）-25-二丙基-25-二氢吡咯并34-c吡咯-14-二酮的三种不同颜色的多晶型物
- 作者：Hee-Soo So;Shinya Matsumoto
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- conformational polymorph diketopyrrolopyrrole propyl substituent halogen-bonding interaction;
4.Pressure-induced transformation of CH3NH3PbI3: the role of the noble-gas pressure transmitting media

机译：压力诱导的CH3NH3PbI3转化：稀有气体压力传递介质的作用
- 作者：Alla Arakcheeva;Volodymyr Svitlyk;Eleonora Polini;Laura Henry;Dmitry Chernyshov;Andrzej Sienkiewicz;Gaétan Giriat;Anastasiia Glushkova;Marton Kollar;Bálint Náfrádi;Laszlo Forro;Endre Horváth
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- methylammonium lead iodide crystal structure high pressure Ne and Ar pressure transmitting media;
5.Accurate geometrical restraints for Watson–Crick base pairs

机译：沃森-克里克碱基对的精确几何约束
- 作者：Miroslaw Gilski;Jianbo Zhao;Marcin Kowiel;Dariusz Brzezinski;Douglas H. Turner;Mariusz Jaskolski
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- stereochemical restraints nucleobase geometry Protein Data Bank (PDB) Cambridge Structural Database (CSD) quantum-mechanical calculations ultrahigh resolution canonical Watson–Crick base pairs isocytosine (iC) isoguanine (iG);
6.Nollmotzite MgUV(UVIO2)2O4F3·4H2O the first natural uranium oxide containing fluorine

机译：斜长石Mg UV（UVIO2）2O4F3·4H2O第一种含氟的天然铀氧化物
- 作者：Jakub Plášil;Anthony R. Kampf;Radek Škoda;Jiří Čejka
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- nollmotzite new mineral uranium oxide fluoride pentavalent uranium;
7.Bond-length distributions for ions bonded to oxygen: metalloids and post-transition metals

机译：与氧键合的离子的键长分布：准金属和过渡金属
- 作者：Olivier Charles Gagné;Frank Christopher Hawthorne
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- bond lengths metalloids post-transition metals lone-pair electrons lone-pair stereoactivity oxides oxysalts;
8.Solid-state structure of cyclic dipeptides: an X-ray and computational study of cis- and trans-diketopiperazines of N-methyl-phenylalanine with the thia-pipecolic acids and thia-prolines

机译：环状二肽的固态结构：N-甲基-苯基丙氨酸的顺式和反式二酮哌嗪与硫代哌酸和硫代脯氨酸的X射线和计算研究
- 作者：Milos Budesinsky;Ivana Cisarova;Frans Borremans;Jose C. Martins;Ewald Pauwels
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- sulfur-containing cyclic dipeptides X-ray crystal structures DFT calculations molecular flexibility;
9.Phase transition and proton ordering at 50 K in 3-(pyridin-4-yl)pentane-24-dione

机译：3-（吡啶-4-基）戊烷-24-二酮在50 K下的相变和质子有序化
- 作者：Khai-Nghi Truong;Carina Merkens;Martin Meven;Björn Faßbänder;Richard Dronskowski;Ulli Englert
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- neutron diffraction intramolecular hydrogen bond structural phase transition reversible phase transition group–subgroup relationship enol tautomer;
10.Mean bond-length variations in crystals for ions bonded to oxygen

机译：与氧键合的离子的晶体平均键长变化
- 作者：Olivier Charles Gagné;Frank Christopher Hawthorne
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- bond length coordination number distortion electronegativity ionization energy structural strain ionic radius oxide oxysalt;
11.Intelligent Materials and Structures.

机译：智能材料和结构。
- 作者：Gertjan Koster
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- book review materials;
12.Compression of glycolide-h4 to 6 GPa

机译：乙交酯-h4压缩至6 GPa
- 作者：Ian B. Hutchison;Craig L. Bull;William G. Marshall;Simon Parsons;Andrew J. Urquhart;Iain D. H. Oswald
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- high pressure polymorphism phase transition neutron diffraction hydrogenated;
13.Atomic structures of ternary Yb–Cd–Mg icosahedral quasicrystals and a 1/1 approximant

机译：Yb–Cd–Mg三面体二十面体准晶体的原子结构和1/1近似值
- 作者：Tsunetomo Yamada;Hiroyuki Takakura;Marc de Boissieu;An-Pang Tsai
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- quasicrystals approximants superspace crystallography structure analysis X-ray scattering;
14.Migrating hydrogen in 246-triaminopyrimidinium(1+)x hydrogen trioxofluorophosphate(−)x monohydrate/246-triaminopyrimidinium(2+)1–x trioxofluorophosphate(2–)1–x monohydrate (0.0 x 0.73) with changing temperature

机译：在246-三氨基嘧啶（1+）x三氧氟磷酸盐（-）x一水合物/ 246-三氨基嘧啶（2+）1-x三氟氟磷酸盐（2-）1-x一水合物中迁移氢（0.0 x 0.73）随着温度变化
- 作者：Irena Matulková;Jan Fábry;Ivan Němec;Ivana Císařová;Přemysl Vaněk
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- X-ray single-structure determination hydrogen bonding π–π-electron ring interactions crystallographic databases fluorine;
15.Effect of processing parameters on microstructural properties of lead magnesium niobates

机译：工艺参数对铌酸铅镁微结构性能的影响
- 作者：Ashok Bhakar;Adityanarayan H. Pandey;M. N. Singh;Anuj Upadhyay;A. K. Sinha;S. M. Gupta;Tapas Ganguli;S. K. Rai
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- microstructural analysis polar nanoregions Rietveld method powder diffraction lead magnesium niobate relaxor ceramic;
16.Intermetallics. Structures Properties and Statistics.

机译：金属间化合物。结构属性和统计信息。
- 作者：Livio Battezzati
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- book review intermetallics;
17.The extended Zintl–Klemm concept ionic strength I and assessment of the relative stability of lattices using the stability enhancement ratio S

机译：扩展的Zintl–Klemm概念离子强度I和使用稳定性增强比S评估晶格的相对稳定性
- 作者：Harry D. Brooke Jenkins;Angel Vegas
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- silicates germanates crystal chemistry extended Zintl–Klemm concept ionic strength concept;
18.Orientational order-disorder γ ↔ β ↔ α′ ↔ α phase transitions in Sr2B2O5 pyroborate and crystal structures of β and α phases

机译：Sr2B2O5焦硼酸盐中的有序无序γ↔β↔α′↔α相变和β和α相的晶体结构
- 作者：Sergey Volkov;Michal Dušek;Rimma Bubnova;Maria Krzhizhanovskaya;Valery Ugolkov;Ekaterina Obozova;Stanislav Filatov
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- phase transitions order-disorder thermal expansion commensurate modulated structure high-temperature X-ray diffraction;
19.A review of the oxidation–pressure concept (OPC) and extended Zintl–Klemm concept (EZKC) and the emergence of the high-pressure Ni2In-type phase of lithium sulfide (Li2S) rationalized by reference to a newly defined stability enhancement ratio (S)

机译：回顾了氧化压力概念（OPC）和扩展的Zintl–Klemm概念（EZKC）以及通过参考新定义的稳定性增强比合理化的高压硫化锂（Li2S）Ni2In型相的出现（ S）
- 作者：Angel Vegas;H. Donald Brooke Jenkins
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- lithium sulfide high pressure oxidation–pressure concept alkali metal sulfates crystal chemistry stability enhancement ratio (S) extended Zintl–Klemm concept (EZKC);
20.Conformational and structural diversity of iridium dimethyl sulfoxide complexes

机译：铱二甲基亚砜配合物的构象和结构多样性
- 作者：Benjamin M. Ridgway;Ana Foi;Rodrigo S. Corrêa;Damian E. Bikiel;Javier Ellena;Fabio Doctorovich;Florencia Di Salvo
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- solvent polymorphism crystal engineering metallodrug rotamer;
21.Crystal structure of cobalt hydroxide carbonate Co2CO3(OH)2: density functional theory and X-ray diffraction investigation

机译：碳酸钴氢氧化物Co2CO3（OH）2的晶体结构：密度泛函理论和X射线衍射研究
- 作者：Jorge González-López;Jeremy K. Cockcroft;Ángeles Fernández-González;Amalia Jimenez;Ricardo Grau-Crespo
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- Co2CO3(OH)2 density functional theory powder X-ray diffraction rosasite malachite;
22.Structure thermal expansion and incompressibility of MgSO4·9H2O its relationship to meridianiite (MgSO4·11H2O) and possible natural occurrences

机译：MgSO4·9H2O的结构热膨胀和不可压缩性及其与堇青石（MgSO4·11H2O）的关系以及可能的自然事件
- 作者：A. Dominic Fortes;Kevin S. Knight;Ian G. Wood
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- enneahydrate meridianiite undecahydrate thermal expansion equation of state neutron diffraction DFT elastic constants;
23.A priori checking of the light-response and data quality before extended data collection in pump–probe photocrystallography experiments

机译：在泵浦探针光晶体学实验中扩展数据收集之前先验验光响应和数据质量
- 作者：Philip Coppens;Anna Makal;Bertrand Fournier;Katarzyna N. Jarzembska;Radosław Kamiński;Krishnayan Basuroy;Elzbieta Trzop
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- pump–probe response ratio correlation plots ratio method excited state diffraction in-house time-resolved diffraction;
24.(Na□)5MnO213 nanorods: a new tunnel structure for electrode materials determined ab initio and refined through a combination of electron and synchrotron diffraction data

机译：（Na□）5 MnO2 13纳米棒：一种从头开始确定并通过电子和同步加速器衍射数据组合精制的电极材料的新型隧道结构
- 作者：Enrico Mugnaioli;Mauro Gemmi;Marco Merlini;Michele Gregorkiewitz
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- octahedral molecular sieves cation intercalation electrode material electron diffraction tomography dynamical refinement Rietveld refinement;
25.Accurate and efficient representation of intramolecular energy in ab initio generation of crystal structures. I. Adaptive local approximate models

机译：从头开始生成晶体结构的分子内能量的准确和有效表示。一自适应局部近似模型
- 作者：Isaac Sugden;Claire S. Adjiman;Constantinos C. Pantelides
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- crystal structure prediction solid-state science local apprioximate model;
26.Report on the sixth blind test of organic crystal structure prediction methods

机译：关于有机晶体结构预测方法的第六次盲测报告
- 作者：Anthony M. Reilly;Richard I. Cooper;Claire S. Adjiman;Saswata Bhattacharya;A. Daniel Boese;Jan Gerit Brandenburg;Peter J. Bygrave;Rita Bylsma;Josh E. Campbell;Roberto Car;David H. Case;Renu Chadha;Jason C. Cole;Katherine Cosburn;Herma M. Cuppen;Farren Curtis;Graeme M. Day;Robert A. DiStasio Jr;Alexander Dzyabchenko;Bouke P. van Eijck;Dennis M. Elking;Joost A. van den Ende;Julio C. Facelli;Marta B. Ferraro;Laszlo Fusti-Molnar;Christina-Anna Gatsiou;Thomas S. Gee;René de Gelder;Luca M. Ghiringhelli;Hitoshi Goto;Stefan Grimme;Rui Guo;Detlef W. M. Hofmann;Johannes Hoja;Rebecca K. Hylton;Luca Iuzzolino;Wojciech Jankiewicz;Daniël T. de Jong;John Kendrick;Niek J. J. de Klerk;Hsin-Yu Ko;Liudmila N. Kuleshova;Xiayue Li;Sanjaya Lohani;Frank J. J. Leusen;Albert M. Lund;Jian Lv;Yanming Ma;Noa Marom;Artëm E. Masunov;Patrick McCabe;David P. McMahon;Hugo Meekes;Michael P. Metz;Alston J. Misquitta;Sharmarke Mohamed;Bartomeu Monserrat;Richard J. Needs;Marcus A. Neumann;Jonas Nyman;Shigeaki Obata;Harald Oberhofer;Artem R. Oganov;Anita M. Orendt;Gabriel I. Pagola;Constantinos C. Pantelides;Chris J. Pickard;Rafal Podeszwa;Louise S. Price;Sarah L. Price;Angeles Pulido;Murray G. Read;Karsten Reuter;Elia Schneider;Christoph Schober;Gregory P. Shields;Pawanpreet Singh;Isaac J. Sugden;Krzysztof Szalewicz;Christopher R. Taylor;Alexandre Tkatchenko;Mark E. Tuckerman;Francesca Vacarro;Manolis Vasileiadis;Alvaro Vazquez-Mayagoitia;Leslie Vogt;Yanchao Wang;Rona E. Watson;Gilles A. de Wijs;Jack Yang;Qiang Zhu;Colin R. Groom
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- crystal structure prediction polymorphism lattice energies Cambridge Structural Database;
27.An optimized intermolecular force field for hydrogen-bonded organic molecular crystals using atomic multipole electrostatics

机译：利用原子多极静电对氢键有机分子晶体的优化分子间力场
- 作者：Edward O. Pyzer-Knapp;Hugh P. G. Thompson;Graeme M. Day
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- lattice energy crystal structure prediction multipoles polarization electrostatics;
28.The Z′ = 12 superstructure of Λ-cobalt(III) sepulchrate trinitrate governed by C—H⋯O hydrogen bonds

机译：C-H⋯O氢键控制的三硝酸钴（III）的Z= 12超结构
- 作者：Somnath Dey;Andreas Schönleber;Swastik Mondal;Siriyara Jagannatha Prathapa;Sander van Smaalen;Finn Krebs Larsen
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- Z′ superstructure hydrogen bonding superspace commensurately modulated structure;
29.The Cambridge Structural Database

机译：剑桥结构数据库
- 作者：Colin R. Groom;Ian J. Bruno;Matthew P. Lightfoot;Suzanna C. Ward
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- Cambridge Structural Database CIF archive open data crystal structure database;
30.Type II Bi1 − xWxO1.5 + 1.5x: a (3 + 3)-dimensional commensurate modulation that stabilizes the fast-ion conducting delta phase of bismuth oxide

机译：II型Bi1-xWxO1.5 + 1.5x：（3 + 3）维的相称调制可稳定氧化铋的快速离子传导δ相
- 作者：Julia Wind;Josie E. Auckett;Ray L. Withers;Ross O. Piltz;Andrey Maljuk;Chris D. Ling
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- incommensurate (3+3)-dimensional modulation oxide ionic conduction δ-Bi2O3 floating zone crystal growth;
31.Polymorph engineering of CuMO2 (M = Al Ga Sc Y) semiconductors for solar energy applications: from delafossite to wurtzite

机译：用于太阳能应用的CuMO2（M = AlGaScY）半导体的多晶型工程设计：从铝矾石到纤锌矿
- 作者：David O. Scanlon;Aron Walsh
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- polymorphs semiconductors solar energy structure–property relationships first-principles materials modelling;
32.Comprehensive derivation of bond-valence parameters for ion pairs involving oxygen

机译：含氧离子对的键价参数的综合推导
- 作者：Olivier Charles Gagné;Frank Christopher Hawthorne
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- bond-valence parameters bond-valence equations the valence-sum rule;
33.Resonance-stabilized partial proton transfer in hydrogen bonds of incommensurate phenazine–chloranilic acid

机译：共振稳定的不对称吩嗪-氯苯甲酸氢键中的部分质子转移
- 作者：Leila Noohinejad;Swastik Mondal;Sk Imran Ali;Somnath Dey;Sander van Smaalen;Andreas Schönleber
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- protron transfer ferroelectric materials incommensurate structure;
34.Structure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate from XRPD + DFT-D

机译：XRPD + DFT-D的颜料黄181二甲基亚砜N-甲基-2-吡咯烷酮（1：1：1）溶剂化物的结构
- 作者：Jacco van de Streek
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- Pigment Yellow 181 X-ray powder diffraction dispersion-corrected density functional theory;
35.Structure hydrogen bonding and thermal expansion of ammonium carbonate monohydrate

机译：一水合碳酸铵的结构氢键和热膨胀
- 作者：A. Dominic Fortes;Ian G. Wood;Dario Alfè;Eduardo R. Hernández;Matthias J. Gutmann;Hazel A. Sparkes
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- ammonium carbonate neutron diffraction Raman spectroscopy density functional theory;
36.Adsorption structure of dimethyl ether on silicalite-1 zeolite determined using single-crystal X-ray diffraction

机译：单晶X射线衍射测定二甲醚在silicalite-1沸石上的吸附结构
- 作者：Shinjiro Fujiyama;Shintaro Seino;Natsumi Kamiya;Koji Nishi;Yoshinobu Yokomori
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- adsorption structure MFI-type zeolite silicalite-1 dimethyl ether single-crystal structure analysis;
37.Structural aspects of intermolecular interactions in the solid state of 14-dibenzylpiperazines bearing nitrile or amidine groups

机译：带有腈或am基的14-二苄基哌嗪固态分子间相互作用的结构方面
- 作者：Mateusz Rezler;Teresa Żołek;Irena Wolska;Dorota Maciejewska
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- pharmaceuticals solid-state study density functional theory spanning X-ray diffraction;
38.Crystallographic studies of gas sorption in metal–organic frameworks

机译：金属有机框架中气体吸附的晶体学研究
- 作者：Elliot J. Carrington;Iñigo J. Vitórica-Yrezábal;Lee Brammer
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- metal–organic frameworks gas sorption framework flexibility;
39.Pristine and hydrated fluoroapatite (0001)

机译：原始和水合氟磷灰石（0001）
- 作者：Xavier Torrelles;Immad M. Nadeem;Anna Kupka;Adrián Crespo-Villanueva;Sandrina Meis;Hermann Gies;Oier Bikondoa
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- fluoroapatite (0001) water interface surface structure mineralogy surface X-ray diffraction;
40.Inelastic scattering and solvent scattering reduce dynamical diffraction in biological crystals

机译：非弹性散射和溶剂散射可减少生物晶体中的动态衍射
- 作者：Tatiana Latychevskaia;Jan Pieter Abrahams
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- electron diffraction multislice calculation inelastic electron scattering protein crystallography electron crystallography cryo-EM;
41.From space group to space groupoid: the partial symmetry of low-temperature E-vanillyl oxime

机译：从空间群到空间群体：低温E-香兰素肟的部分对称性
- 作者：Katharina Ehrmann;Stefan Baudis;Berthold Stöger
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- phase transitions local symmetry groupoids partial symmetry;
42.The phase transitions of 4-aminopyridine-based indolocarbazoles: twinning local- and pseudo-symmetry

机译：基于4-氨基吡啶的吲哚并咔唑的相变：孪生局部和假对称
- 作者：Thomas Kader;Berthold Stöger;Johannes Fröhlich;Paul Kautny
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- phase transition polymorphism polytypism twinning order–disorder (OD) theory;
43.A proposal for coherent nomenclature of multicomponent crystals

机译：多组分晶体相干命名的建议
- 作者：Marlena Gryl;Marcin Kozieł;Katarzyna M. Stadnicka
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- nomenclature multicomponent materials cytosine;
44.Electronic structure of two isostructural ‘paddle-wheel’ complexes: a comparative study

机译：两种同构桨轮配合物的电子结构：比较研究
- 作者：Peter Herich;Lukáš Bučinský;Martin Breza;Marián Gall;Marek Fronc;Václav Petřiček;Jozef Kožíšek
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- electronic structure charge density valence-shell electron-pair repulsion (VSEPR) quantum crystallography classical coordination bond;
45.Fundamental aspects of symmetry and order parameter coupling for martensitic transition sequences in Heusler alloys

机译：Heusler合金中马氏体转变序列的对称性和阶数参数耦合的基本方面
- 作者：Michael A. Carpenter;Christopher J. Howard
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- martensite phase transitions group theory Heusler alloys order parameters;
46.High-density HNIW/TNT cocrystal synthesized using a green chemical method

机译：使用绿色化学方法合成的高密度HNIW / TNT共晶体
- 作者：Yan Liu;Chongwei An;Jin Luo;Jingyu Wang
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- HNIW TNT HNIW/TNT cocrystal high density green chemical method energetic materials;
47.Determination of hydrogen site and occupancy in hydrous Mg2SiO4 spinel by single-crystal neutron diffraction

机译：单晶中子衍射法测定含水Mg2SiO4尖晶石中的氢位和占有率
- 作者：Narangoo Purevjav;Takuo Okuchi;Xiaoping Wang;Christina Hoffmann;Naotaka Tomioka
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- Earth’s deep mantle ringwoodite crystallography of hydrogen neutron diffraction;
48.Bond-length distributions for ions bonded to oxygen: results for the non-metals and discussion of lone-pair stereoactivity and the polymerization of PO4

机译：与氧键合的离子的键长分布：非金属的结果以及孤对立体活性和PO4聚合的讨论
- 作者：Olivier Charles Gagné;Frank Christopher Hawthorne
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- bond lengths non-metals lone-pair stereoactivity hydrogen phosphate polymerization oxides oxysalts;
49.Crystal Chemistry. From Basics to Tools for Materials Creation.

机译：晶体化学。从基础到材料创建工具。
- 作者：Ulrich Müller
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- book review crystal chemistry;
50.Out-of-plane ionicity versus in-plane covalency interplay in high-Tc cuprates

机译：高T中的面外电离度与面内共价相互作用C杯
- 作者：T. Guerfi
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- high-Tc superconducting cuprates order parameter broken symmetry insulator–metal phase transition metal–superconductor phase transition;
51.Multi-temperature structure of thermoelectric Mg2Si and Mg2Sn

机译：Mg2Si和Mg2Sn热电的多温度结构
- 作者：Hidetaka Kasai;Lirong Song;Henrik Lyder Andersen;Hao Yin;Bo Brummerstedt Iversen
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- synchrotron X-ray powder diffraction magnesium silicide magnesium stannide Debye temperature thermoelectric materials;
52.The crystal structure of Rb2Ti2O5

机译：Rb2Ti2O5的晶体结构
- 作者：Rémi Federicci;Benoit Baptiste;Fabio Finocchi;Florin Popa;Luc Brohan;Keevin Béneut;Paola Giura;Gwenaëlle Rousse;Armel Descamps-Mandine;Thierry Douillard;Abhay Shukla;Brigitte Leridon
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- Rb2Ti2O5 C2/m band structure;
53.New superprotonic crystals with dynamically disordered hydrogen bonds: cation replacements as the alternative to temperature increase

机译：具有动态无序氢键的新型超质子晶体：替代阳离子以替代温度升高
- 作者：Elena V. Selezneva;Irina P. Makarova;Inna A. Malyshkina;Nadezhda D. Gavrilova;Vadim V. Grebenev;Vitalii K. Novik;Vladimir A. Komornikov
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- single crystals X-ray analysis crystal structure hydrogen bonds superprotonic phase transitions structural conditionality conductivity;
54.Orientational disorder and phase transitions in ammonium oxofluorovanadates (NH4)3VOF5 and (NH4)3VO2F4

机译：（NH4）3VOF5和（NH4）3VO2F4氧代氟氟钒酸铵的取向紊乱和相变
- 作者：Anatoly A. Udovenko;Evgeny I. Pogoreltsev;Yuri V. Marchenko;Natalia M. Laptash
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- ammonium oxofluorovanadates phase transitions crystal structure dynamic orientational disorder electron-density profiles differential scanning microcalorimetry vibrational spectra;
55.On the stacking disorder of dl-norleucine

机译：关于dl-正亮氨酸的堆积障碍
- 作者：Christian Czech;Jürgen Glinnemann;Kristoffer E. Johansson;Michael Bolte;Martin U. Schmidt
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- diffuse scattering disorder lattice-energy minimizations dispersion-corrected density functional theory;
56.A new high-pressure polymorph of phosphoric acid

机译：一种新型的磷酸高压多晶型物
- 作者：Craig L. Bull;Nicholas P. Funnell;Colin R. Pulham;William G. Marshall;David R. Allan
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- high pressure neutron powder diffraction X-ray single-crystal diffraction phosphoric acid polymorph;
57.Using invariom modelling to distinguish correct and incorrect central atoms in ‘duplicate structures’ with neighbouring 3d elements

机译：使用不变模型通过相邻3d元素区分重复结构中正确和不正确的中心原子
- 作者：Claudia M. Wandtke;Matthias Weil;Jim Simpson;Birger Dittrich
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- invariom modelling duplicate structures metal atom identification;
58.Non-order–disorder allotwinning of the rhenium pincer complex cis-Re(PNPCH2-iPr)(CO)2Cl

机译：pin钳复合物顺-Re （PNPCH2-iPr）（CO）2Cl的无序分配
- 作者：Mathias Glatz;Berthold Stöger;Karl Kirchner
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- polytypism allotwinning;
59.Anharmonic motions versus dynamic disorder at the Mg ion from the charge densities in pyrope (Mg3Al2Si3O12) crystals at 30 K: six of one half a dozen of the other

机译：镁（Mg3Al2Si3O12）晶体在30 K时的电荷密度引起的Mg离子的非谐运动与动态无序：六种之一另一半
- 作者：Riccardo Destro;Riccardo Ruffo;Pietro Roversi;Raffaella Soave;Laura Loconte;Leonardo Lo Presti
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- pyrope garnet experimental charge density cryocrystallography disorder anharmonic motion quantum theory of atoms in molecules;
60.Crystallographic and optical study of LiNb1 − xTaxO3

机译：LiNb1 ^-xTaxO3的晶体学和光学研究
- 作者：S. Huband;D. S. Keeble;N. Zhang;A. M. Glazer;A. Bartasyte;P. A. Thomas
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- lithium niobate tantalate zero birefringence metripol;
61.Experimental investigation of halogen-bond hard–soft acid–base complementarity

机译：卤素键硬-软酸碱互补性的实验研究
- 作者：Asia Marie S. Riel;Morly J. Jessop;Daniel A. Decato;Casey J. Massena;Vinicius R. Nascimento;Orion B. Berryman
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- halogen bonding anion recognition hard–soft acid–base NMR titration;
62.An unusual case of OD-allotwinning: 99′-(25-dibromo-14-phenylene)bis9H-carbazole

机译：OD脱配的一个异常情况：99-（25-二溴-14-亚苯基）双9H-咔唑
- 作者：Paul Kautny;Thomas Schwartz;Berthold Stöger;Johannes Fröhlich
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- twinning allotwinning order–disorder polytypism;
63.Isothermal equation of state and high-pressure phase transitions of synthetic meridianiite (MgSO4·11D2O) determined by neutron powder diffraction and quasielastic neutron spectroscopy

机译：中子粉末衍射和准弹性中子光谱法测定合成堇青石（MgSO4·11D2O）的状态和高压相变等温方程
- 作者：A. Dominic Fortes;Felix Fernandez-Alonso;Matthew Tucker;Ian G. Wood
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- meridianiite undecahydrate enneahydrate equation of state neutron diffraction quasielastic neutron scattering;
64.Hydrogen-substituted β-tricalcium phosphate synthesized in organic media

机译：在有机介质中合成氢取代的β-磷酸三钙
- 作者：Christoph Stähli;Jürg Thüring;Laëtitia Galea;Solène Tadier;Marc Bohner;Nicola Döbelin
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- β-tricalcium phosphate whitlockite calcium deficiency X-ray diffraction Rietveld refinement bone substitute;
65.Bond-length distributions for ions bonded to oxygen: alkali and alkaline-earth metals

机译：与氧键合的离子的键长分布：碱金属和碱土金属
- 作者：Olivier Charles Gagné;Frank Christopher Hawthorne
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- bond lengths coordination number alkali metals alkaline-earth metals;
66.Generation of crystal structures using known crystal structures as analogues

机译：使用已知的晶体结构作为类似物生成晶体结构
- 作者：Jason C. Cole;Colin R. Groom;Murray G. Read;Ilenia Giangreco;Patrick McCabe;Anthony M. Reilly;Gregory P. Shields
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- crystal structure prediction shape searching Cambridge Structural Database;
67.Structure reinvestigation of α- β- and γ-In2S3

机译：α-β-和γ-In2S3的结构再研究
- 作者：Paul Pistor;Jose M. Merino Álvarez;Máximo León;Marco di Michiel;Susan Schorr;Reiner Klenk;Sebastian Lehmann
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- indium sulfide In2S3 tetragonal cubic trigonal crystal structure analysis lattice parameter Rietveld refinement thermal expansion coefficient high temperature;
68.Oxyanion induced variations in domain structure for amorphous cobalt oxide oxygen evolving catalysts resolved by X-ray pair distribution function analysis

机译：X射线对分布函数分析解决了由氰化物引起的无定形氧化钴氧释放催化剂的畴结构变化
- 作者：Gihan Kwon;Oleksandr Kokhan;Ali Han;Karena W. Chapman;Peter J. Chupas;Pingwu Du;David M. Tiede
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- water-splitting catalysts amorphous metal oxides pair distribution function analysis high-energy X-ray scattering cobalt oxide;
69.Intrinsic flexibility of porous materials; theory modelling and the flexibility window of the EMT zeolite framework

机译：多孔材料的固有挠性；理论建模和EMT沸石骨架的柔性窗口
- 作者：Rachel E. Fletcher;Stephen A. Wells;Ka Ming Leung;Peter P. Edwards;Asel Sartbaeva
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- framework flexibility geometric simulation zeolite;
70.Structure and spectroscopy of CuH prepared via borohydride reduction

机译：硼氢化物还原法制备的CuH的结构和光谱
- 作者：Elliot L. Bennett;Thomas Wilson;Patrick J. Murphy;Keith Refson;Alex C. Hannon;Silvia Imberti;Samantha K. Callear;Gregory A. Chass;Stewart F. Parker
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- copper(I) hydride total scattering neutron diffraction inelastic neutron scattering spectroscopy X-ray powder diffraction;
71.Structure of magnesium selenate enneahydrate MgSeO4·9H2O from 5 to 250 K using neutron time-of-flight Laue diffraction

机译：中子飞行时间劳厄衍射在5至250 K范围内的硒酸镁水合物MgSeO4·9H2O的结构
- 作者：A. Dominic Fortes;Dario Alfè;Eduardo R. Hernández;Matthias J. Gutmann
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- magnesium selenate enneahydrate dodecamer neutron diffraction;
72.A comprehensive classification and nomenclature of carboxyl–carboxyl(ate) supramolecular motifs and related catemers: implications for biomolecular systems

机译：羧基-羧基（酸酯）超分子基序和相关分类物的全面分类和命名：对生物分子系统的影响
- 作者：Luigi D’Ascenzo;Pascal Auffinger
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- supramolecular motifs biomolecular systems crystal engineering pharmaceuticals;
73.Validation of molecular crystal structures from powder diffraction data with dispersion-corrected density functional theory (DFT-D)

机译：利用色散校正密度泛函理论（DFT-D）从粉末衍射数据验证分子晶体结构
- 作者：Jacco van de Streek;Marcus A. Neumann
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- dispersion-corrected density functional theory powder data validation energy mimimization;
74.Model structures for C-(A)-S-H(I)

机译：C-（A）-S-H（I）的模型结构
- 作者：Ian G. Richardson
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- cement-based concrete binding phase tobermorite;
75.Structure refinement of the δ1p phase in the Fe–Zn system by single-crystal X-ray diffraction combined with scanning transmission electron microscopy

机译：单晶X射线衍射结合扫描透射电镜对Fe-Zn体系中δ1p相的结构细化
- 作者：Norihiko L. Okamoto;Katsushi Tanaka;Akira Yasuhara;Haruyuki Inui
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- synchrotron radiation focused ion beam (FIB) intermetallic compound icosahedron scanning transmission electron microscopy;
76.Superspace description of wagnerite-group minerals (MgFeMn)2(PO4)(FOH)

机译：菱镁矿型矿物（MgFeMn）2（PO4）（FOH）的超空间描述
- 作者：Biljana Lazic;Thomas Armbruster;Christian Chopin;Edward S. Grew;Alain Baronnet;Lukas Palatinus
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- wagnerite modulated structure superspace unified model triplite;
77.Clarification of possible ordered distributions of trivalent cations in layered double hydroxides and an explanation for the observed variation in the lower solid-solution limit

机译：澄清层状双氢氧化物中三价阳离子可能的有序分布并解释观察到的固溶下限变化
- 作者：Ian G. Richardson
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- layered double hydroxide trivalent cations supercell parameter;
78.X-ray diffraction: a powerful tool to probe and understand the structure of nanocrystalline calcium silicate hydrates

机译：X射线衍射：探测和了解纳米晶硅酸钙水合物结构的强大工具
- 作者：Sylvain Grangeon;Francis Claret;Yannick Linard;Christophe Chiaberge
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- nanocrystalline calcium silicate hydrate X-ray diffraction interstratification jennite tobermorite;
79.Zn- and Co-based layered double hydroxides: prediction of the a parameter from the fraction of trivalent cations and vice versa

机译：锌和钴基层状双氢氧化物：根据三价阳离子的分数预测参数反之亦然
- 作者：Ian G. Richardson
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- layered double hydroxide;
80.Use of intensity quotients and differences in absolute structure refinement

机译：使用强度商和绝对结构改进中的差异
- 作者：Simon Parsons;Howard D. Flack;Trixie Wagner
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- intensity quotients absolute structure refinement;
81.The importance of proper crystal-chemical and geometrical reasoning demonstrated using layered single and double hydroxides

机译：使用分层的单和双氢氧化物证明了正确的晶体化学和几何推理的重要性
- 作者：Ian G. Richardson
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- atomistic modelling techniques X-ray powder diffraction layered double hydroxides;
82.Structure variations within RSi2 and R2Si3 silicides. Part II. Structure driving factors

机译：RSi2和R中的结构变化2Si3硅化物。第二部分结构驱动因素
- 作者：M. Nentwich;M. Zschornak;M. Sonntag;R. Gumeniuk;S. Gemming;T. Leisegang;D. C. Meyer
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- silicide;
- rare earth;
- ordering phenomena;
- structure prediction;
- DFT;
83.The modulated low-temperature structure of malayaite CaSnOSiO4

机译：孔雀石CaSnOSiO4的调制低温结构
- 作者：Thomas Malcherek;Bianca Paulenz;Michael Fischer;Carsten Paulmann
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- modulation;
- optic phonon;
- titanite;
- satellite reflections;
- DFPT;
84.Hydrogen bonding in the crystal structure of phurcalite Ca2(UO2)3O2(PO4)2·7H2O: single-crystal X-ray study and TORQUE calculations

机译：钙铁矿Ca2 （UO2）3O2（PO4）2·7H2O晶体结构中的氢键：单晶X射线研究和TORQUE计算
- 作者：Jakub Plášil;Boris Kiefer;Seyedat Ghazisaeed;Simon Philippo
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- phurcalite;
- uranyl phosphate;
- crystal structure;
- hydrogen bonding;
- TORQUE method;
85.The mechanism of solvent-mediated desolvation transformation of lenvatinib mesylate from dimethyl sulfoxide solvate to form D

机译：溶剂介导的甲磺酸Lenvatinib由二甲基亚砜溶剂化物转化为D的机理
- 作者：Zhixin Zheng;Baohong Hou;Xiaowei Cheng;Wanying Liu;Xin Huang;Ying Bao;Ting Wang;Zhao Wang;Hongxun Hao
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- lenvatinib mesylate;
- solubility;
- solvent-mediated desolvation transformation;
- water activity;
- mechanism;
86.ChemEnv: a fast and robust coordination environment identification tool

机译：Chemenv：一种快速稳健的协调环境识别工具
- 作者：David Waroquiers;Janine George;Matthew Horton;Stephan Schenk;Kristin A. Persson;Gian-Marco Rignanese;Xavier Gonze;Geoffroy Hautier
- 期刊名称：《Acta Crystallographica Section B, Structural Science, Crystal Engineering and Materials》
- coordination environment;
- continuous symmetry measure;
- Voronoï;
- coordination number;