Works matching IS 20525192 AND DT 2024 AND VI 80 AND IP 6

Results: 27

Coordination geometry flexibility driving supramolecular isomerism of Cu/Mo pillared‐layer hybrid networks.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 782, doi. 10.1107/S2052520624009934

By:

Moya, Marielsys;
Liendo-Polanco, Gustavo R.;
Atencio, Reinaldo;
Silva, Pedro;
Henao, Jose A.;
Bruno-Colmenares, Julia

Publication type:

Article

Variable stoichiometry and a salt–cocrystal intermediate in multicomponent systems of flucytosine: structural elucidation and their impact on stability.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 793, doi. 10.1107/S2052520624010278

By:

Kanagavel, Manimurugan;
Balasubramanian, Sridhar;
Nechipadappu, Sunil Kumar

Publication type:

Article

Atypical phase transition, twinning and ferroelastic domain structure in bis(ethylenediammonium) tetrabromozincate(II) bromide, [NH3(CH2)2NH3]2[ZnBr4]Br2.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 738, doi. 10.1107/S2052520624009740

By:

Czapla, Zbigniew;
Krawczyk, Monika K.;
Kinzhybalo, Vasyl

Publication type:

Article

Polymorphism of Pb5(PO4)3OHδ within the LK‐99 mixture.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 746, doi. 10.1107/S2052520624010023

By:

Xu, Mingyu;
Wang, Haozhe;
Vojvodin, Cameron;
Yarava, Jayasubba Reddy;
Wang, Tuo;
Xie, Weiwei

Publication type:

Article

Morphological control for hollow rod crystals of a photochromic diarylethene on spherulites by surface properties of substrates.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 732, doi. 10.1107/S2052520624009764

By:

Isobe, Mami;
Kitagawa, Daichi;
Kobatake, Seiya

Publication type:

Article

Seed layer formation by deposition of microcrystallites on a revolving substrate: modeling of the effective linear elastic, piezoelectric, and dielectric coefficients.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 760, doi. 10.1107/S2052520624010436

By:

Ballato, Arthur;
Ballato, John

Publication type:

Article

Crystal structure and compressibility of magnesium chloride heptahydrate found under high pressure.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 695, doi. 10.1107/S205252062400903X

By:

Yamashita, Keishiro;
Komatsu, Kazuki;
Hattori, Takanori;
Machida, Shinichi;
Kagi, Hiroyuki

Publication type:

Article

A contribution to the crystal chemistry and topology of organic thiosulfates: bis(1‐methylpiperazinium)·S2O3·H2O versus 1‐methylpiperazinediium·S2O3·3H2O.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 706, doi. 10.1107/S2052520624007443

By:

Charkin, Dmitri O.;
Banaru, Alexandru M.;
Ivanov, Semen A.;
Kireev, Vadim E.;
Aksenov, Sergey M.

Publication type:

Article

Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe2(M = Ga,In) chalcopyrite compounds.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 807, doi. 10.1107/S2052520624010473

By:

Boucerredj, N.;
Semari, F.;
Ghemid, S.;
Oughaddou, H.;
Khenata, R.;
Bouhemadou, A.;
Boucharef, M.;
Meradji, H.;
Chouahda, Z.;
Bin-Omran, S.;
Goumri-Said, S.

Publication type:

Article

Conformational disorder in quercetin dihydrate revealed from ultrahigh‐resolution synchrotron diffraction.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 766, doi. 10.1107/S2052520624010011

By:

Bibila Mayaya Bisseyou, Yvon;
Wright, Jonathan;
Jelsch, Christian

Publication type:

Article

Predicting co‐crystal structures of N‐halide phthalimides with 3,5‐dimethylpyridine.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 620, doi. 10.1107/S205252062401000X

By:

Momenzadeh Abardeh, Zahrasadat;
Bahrami, Faezeh;
Oganov, Artem R.

Publication type:

Article

From 'crystallographic accuracy' to 'thermodynamic accuracy': a redetermination of the crystal structure of calcium atorvastatin trihydrate (Lipitor®).

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 682, doi. 10.1107/S2052520624008722

By:

van de Streek, Jacco;
Firaha, Dzmitry;
Kaduk, James A.;
Blanton, Thomas N.

Publication type:

Article

The seventh blind test highlights exciting developments in crystal structure prediction.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 514, doi. 10.1107/S2052520624011570

By:

Arhangelskis, Mihails

Publication type:

Article

Magnetic crystallography comes of age.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 509, doi. 10.1107/S2052520624010461

By:

Brock, Carolyn P.;
Glazer, Anthony Michael

Publication type:

Article

Crystal structure predictions for molecules with soft degrees of freedom using intermonomer force fields derived from first principles.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 628, doi. 10.1107/S2052520624010837

By:

Nikhar, Rahul;
Podeszwa, Rafał;
Rehman, Atta U.;
Ishaque, Ommair;
Jing, Aling;
Melkumov, John W.;
Hong, Richard;
Szalewicz, Krzysztof

Publication type:

Article

Spin reorientation and the interplay of magnetic sublattices in Er2CuMnMn4O12.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 656, doi. 10.1107/S2052520624008965

By:

Attah-Baah, John M.;
Khalyavin, Dmitry D.;
Manuel, Pascal;
Ferreira, Nilson S.;
Belik, Alexei A.;
Johnson, Roger D.

Publication type:

Article

The incommensurate composite YxOs4B4 (x = 1.161).

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 724, doi. 10.1107/S205252062400982X

By:

Stöger, Berthold;
Sologub, Oksana;
Salamakha, Leonid

Publication type:

Article

Synthesis and structural study of the partially disordered complex hexagonal phase δ1‐MnZn9.7.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 688, doi. 10.1107/S2052520624008096

By:

Mondal, Amit;
Pan, Rahul;
Kuila, Sandip Kumar;
Dey, Riju;
Jana, Partha Pratim

Publication type:

Article

Crystal structure of nickel orthovanadate (Ni3V2O8) at 299 (3) K and 1323 (8) K: an X‐ray diffraction study.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 715, doi. 10.1107/S2052520624006966

By:

Aziz, Fiza;
Paszkowicz, Wojciech;
Minikayev, Roman;
Martin, Christine;
Kozlowski, Miroslaw;
Teisseyre, Henryk

Publication type:

Article

Crystal structure of the incommensurate modulated high‐pressure phase of the potassium guaninate monohydrate.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 676, doi. 10.1107/S2052520624008710

By:

Gaydamaka, A. A.;
Rashchenko, S. V.

Publication type:

Article

Symmetry, magnetic transitions and multiferroic properties of B‐site‐ordered A2MnB′O6 perovskites (B′ = [Co, Ni]).

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 665, doi. 10.1107/S2052520624009454

By:

Garcia-Muñoz, Jose Luis;
Zhang, Xiaodong;
Subías, Gloria;
Blasco, Javier

Publication type:

Article

Structures of hexamethyl‐[1,1′‐biphenyl]‐4,4′‐diammonium salts.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 751, doi. 10.1107/S2052520624009818

By:

Kanthapazham, Rajakumar;
Osipov, Artyom A.;
Zherebtsov, Dmitry A.;
Efremov, Andrey N.;
Nayfert, Sergey A.;
Adonin, Sergey A.;
Spiridonova, Dar'ya V.;
Atapin, Sergey V.

Publication type:

Article

The seventh blind test of crystal structure prediction: structure ranking methods.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 548, doi. 10.1107/S2052520624008679

By:

Hunnisett, Lily M.;
Francia, Nicholas;
Nyman, Jonas;
Abraham, Nathan S.;
Aitipamula, Srinivasulu;
Alkhidir, Tamador;
Almehairbi, Mubarak;
Anelli, Andrea;
Anstine, Dylan M.;
Anthony, John E.;
Arnold, Joseph E.;
Bahrami, Faezeh;
Bellucci, Michael A.;
Beran, Gregory J. O.;
Bhardwaj, Rajni M.;
Bianco, Raffaello;
Bis, Joanna A.;
Boese, A. Daniel;
Bramley, James;
Braun, Doris E.

Publication type:

Article

The seventh blind test of crystal structure prediction: structure generation methods.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 517, doi. 10.1107/S2052520624007492

By:

Hunnisett, Lily M.;
Nyman, Jonas;
Francia, Nicholas;
Abraham, Nathan S.;
Adjiman, Claire S.;
Aitipamula, Srinivasulu;
Alkhidir, Tamador;
Almehairbi, Mubarak;
Anelli, Andrea;
Anstine, Dylan M.;
Anthony, John E.;
Arnold, Joseph E.;
Bahrami, Faezeh;
Bellucci, Michael A.;
Bhardwaj, Rajni M.;
Bier, Imanuel;
Bis, Joanna A.;
Boese, A. Daniel;
Bowskill, David H.;
Bramley, James

Publication type:

Article

Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 606, doi. 10.1107/S2052520624005043

By:

Beran, Gregory J. O.;
Cook, Cameron J.;
Unzueta, Pablo A.

Publication type:

Article

Assessment of the exchange‐hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 595, doi. 10.1107/S2052520624002774

By:

Mayo, R. Alex;
Price, Alastair J. A.;
Otero-de-la-Roza, Alberto;
Johnson, Erin R.

Publication type:

Article

Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2024, v. 80, n. 6, p. 575, doi. 10.1107/S205252062400132X

By:

Chan, Eric J.;
Tuckerman, Mark E.

Publication type:

Article

Works matching IS 20525192 AND DT 2024 AND VI 80 AND IP 6

Coordination geometry flexibility driving supramolecular isomerism of Cu/Mo pillared‐layer hybrid networks.

Variable stoichiometry and a salt–cocrystal intermediate in multicomponent systems of flucytosine: structural elucidation and their impact on stability.

Atypical phase transition, twinning and ferroelastic domain structure in bis(ethylenediammonium) tetrabromozincate(II) bromide, [NH<sub>3</sub>(CH<sub>2</sub>)<sub>2</sub>NH<sub>3</sub>]<sub>2</sub>[ZnBr<sub>4</sub>]Br<sub>2</sub>.

Polymorphism of Pb<sub>5</sub>(PO<sub>4</sub>)<sub>3</sub>OH<sub>δ</sub> within the LK‐99 mixture.

Morphological control for hollow rod crystals of a photochromic diarylethene on spherulites by surface properties of substrates.

Seed layer formation by deposition of microcrystallites on a revolving substrate: modeling of the effective linear elastic, piezoelectric, and dielectric coefficients.

Crystal structure and compressibility of magnesium chloride heptahydrate found under high pressure.

A contribution to the crystal chemistry and topology of organic thiosulfates: bis(1‐methylpiperazinium)·S<sub>2</sub>O<sub>3</sub>·H<sub>2</sub>O versus 1‐methylpiperazinediium·S<sub>2</sub>O<sub>3</sub>·3H<sub>2</sub>O.

Density functional theory investigation of the phase transition, elastic and thermal characteristics for AuMTe<sub>2</sub>(M = Ga,In) chalcopyrite compounds.

Conformational disorder in quercetin dihydrate revealed from ultrahigh‐resolution synchrotron diffraction.

Predicting co‐crystal structures of N‐halide phthalimides with 3,5‐dimethylpyridine.

From 'crystallographic accuracy' to 'thermodynamic accuracy': a redetermination of the crystal structure of calcium atorvastatin trihydrate (Lipitor<sup>®</sup>).

The seventh blind test highlights exciting developments in crystal structure prediction.

Magnetic crystallography comes of age.

Crystal structure predictions for molecules with soft degrees of freedom using intermonomer force fields derived from first principles.

Spin reorientation and the interplay of magnetic sublattices in Er<sub>2</sub>CuMnMn<sub>4</sub>O<sub>12</sub>.

The incommensurate composite Y<sub>x</sub>Os<sub>4</sub>B<sub>4</sub> (x = 1.161).

Synthesis and structural study of the partially disordered complex hexagonal phase δ<sub>1</sub>‐MnZn<sub>9.7</sub>.

Crystal structure of nickel orthovanadate (Ni<sub>3</sub>V<sub>2</sub>O<sub>8</sub>) at 299 (3) K and 1323 (8) K: an X‐ray diffraction study.

Crystal structure of the incommensurate modulated high‐pressure phase of the potassium guaninate monohydrate.

Symmetry, magnetic transitions and multiferroic properties of B‐site‐ordered A<sub>2</sub>MnB′O<sub>6</sub> perovskites (B′ = [Co, Ni]).

Structures of hexamethyl‐[1,1′‐biphenyl]‐4,4′‐diammonium salts.

The seventh blind test of crystal structure prediction: structure ranking methods.

The seventh blind test of crystal structure prediction: structure generation methods.

Contrasting conformational behaviors of molecules XXXI and XXXII in the seventh blind test of crystal structure prediction.

Assessment of the exchange‐hole dipole moment dispersion correction for the energy ranking stage of the seventh crystal structure prediction blind test.

Polymorph sampling with coupling to extended variables: enhanced sampling of polymorph energy landscapes and free energy perturbation of polymorph ensembles.