about
Harder than Diamond: Superior Indentation Strength of Wurtzite BN and LonsdaleiteStrain-engineered diffusive atomic switching in two-dimensional crystalsStructural, Electronic, and Optical Properties of BiOX1-xYx (X, Y = F, Cl, Br, and I) Solid Solutions from DFT CalculationsStructural assessment of anhydrous sulfates with high field 33S solid state NMR and first principles calculationsDiscovery of carbon-vacancy ordering in Nb4AlC3-x under the guidance of first-principles calculationsMonitoring the refinement of crystal structures with (15)N solid-state NMR shift tensor data.Distortion-triggered loss of long-range order in solids with bonding energy hierarchy.Two novel nonlinear optical carbonates in the deep-ultraviolet region: KBeCO3F and RbAlCO3F2.Mechanisms of charge transfer and redistribution in LaAlO3/SrTiO3 revealed by high-energy optical conductivity.High pressure behaviour and elastic properties of a dense inorganic-organic framework.A universal preconditioner for simulating condensed phase materials.Nano-sized graphene flakes: insights from experimental synthesis and first principles calculations.A promising lead-free fluoride carbonate SHG material designed from a theoretical perspective.Tunable thermal expansion in framework materials through redox intercalationStructure and mechanical properties of tantalum mononitride under high pressure: A first-principles study.Elastic, magnetic and electronic properties of iridium phosphide Ir2PControlled assembly of Sb₂S₃ nanoparticles on silica/polymer nanotubes: insights into the nature of hybrid interfaces.Reversible switching between pressure-induced amorphization and thermal-driven recrystallization in VO2(B) nanosheets.Catalytic Effects of Cr on Nitridation of Silicon and Formation of One-dimensional Silicon Nitride Nanostructure.Effects of oxygen vacancies on the structural and optical properties of β-Ga2O3.Reducing the Ideal Shear Strengths of ZrB2 by High Efficient Alloying Elements (Ag, Au, Pd and Pt)Solid-state NMR and DFT predictions of differences in COOH hydrogen bonding in odd and even numbered n-alkyl fatty acids.Structural refinement of the RT LaOF phases by coupling powder X-Ray diffraction, (19)F and (139)La solid state NMR and DFT calculations of the NMR parameters.Si96: A New Silicon Allotrope with Interesting Physical Properties.The Mechanical and Electronic Properties of Carbon-Rich Silicon Carbide.Effect of the cation size on the framework structures of magnesium tungstate, A4Mg(WO4)3 (A = Na, K), R2Mg2(WO4)3 (R = Rb, Cs).Theoretical Investigations of Si-Ge Alloys in P4₂/ncm Phase: First-Principles Calculations.Mechanical, Anisotropic, and Electronic Properties of XN (X = C, Si, Ge): Theoretical Investigations.Pnma-BN: Another Boron Nitride Polymorph with Interesting Physical Properties.Theoretical and Experimental Studies on the Crystal Structure, Electronic Structure and Optical Properties of SmTaO₄.A Reinvestigation of a Superhard Tetragonal sp³ Carbon Allotrope.Mechanical and Electronic Properties of XC₆ and XC12.Crystal Structures and Mechanical Properties of Ca₂C at High Pressure.Two Novel C₃N₄ Phases: Structural, Mechanical and Electronic Properties.Dynamic vapochromic behaviors of organic crystals based on the open-close motions of S-shaped donor-acceptor folding units.Understanding the optical spectroscopy of amphiphilic molecular rectifiers: a density functional approach.L-Asparagine crystals with wide gap semiconductor features: optical absorption measurements and density functional theory computations.Monte Carlo simulations of segregation in Pt-Re catalyst nanoparticles.Pressure-induced pseudoatom bonding collapse and isosymmetric phase transition in Zr2Cu: first-principles predictions.First-principles high-pressure unreacted equation of state and heat of formation of crystal 2,6-diamino-3, 5-dinitropyrazine-1-oxide (LLM-105).
P2860
Q27335790-F5B5EEFE-F72A-4679-9C0E-A5F7945C8EA0Q28829284-682D3456-30B8-42B0-BB81-CED8376DC395Q28829389-82C8E598-B1FC-46B8-A884-F766E71B0DC4Q29393551-E2037B62-0C4E-498B-8245-073DEA683FB3Q30665844-83267672-C76C-42D5-8DD5-EDF3451DEB79Q31026991-E4471BC3-4373-4ED5-A5AF-029D3F856AC9Q33853709-50DACF2F-AC3F-43D4-9D3D-5815A3EA800CQ34605777-F05990E8-3BAD-41DF-B6AA-68ED1057ADC3Q35146782-2C61F7F4-B812-4690-9713-987879AEDCF4Q35854467-935E0F3B-742C-4918-9440-76E57D31C529Q36004221-D9DE2A20-3F5A-4617-8D88-E348C19F75BAQ36242135-0531D2A8-9AFB-4E32-A35F-28A633A1109DQ36271389-200B9E33-11A3-4D4C-ADC0-07E989CFEF0FQ36274975-20BF792D-0BB1-42CB-83F6-7AA54A0C7EB3Q36388676-BFDF232F-29AB-40C8-91FF-F4E60398EBB6Q36610925-60BECF04-8C2A-449A-83A8-4A2B69835DEEQ36632677-E4AEECD8-FD54-4338-84CD-E7379B409D9FQ37124589-BBE5AE69-BAAF-43E4-9D64-EE5AB8A1AD3CQ37177134-2B93AB2B-CB65-43E8-A598-445C70CE6B76Q37571160-87A27ADE-8658-4B2A-85E1-0A5B7998F4B5Q37663091-CA1A7943-8E0F-4644-AF29-32BB40E1CDF7Q39844550-68C15F18-1C8D-4700-8CA0-E2966F90E8C3Q40324392-8935ED3E-8963-4BA8-85D7-0E112FE2B5C8Q40967640-FC7BA1F7-20DC-4B5F-9D93-719C8BF6EDB8Q40967812-63E8A484-83EB-472D-97BB-71438D304ABAQ41350040-28D3A97A-6B44-451F-A4E2-8ECAAAA4F898Q41359755-0CC78343-E30D-4636-8030-5C67E19A5491Q41575124-E1E350C3-2A2C-430B-9BDB-C3F5E6EA8770Q41820810-F1E24A30-2941-4AF8-9D2B-BCF0617EF988Q41870334-6CE1B8C9-ED15-4DD6-BC55-9DAEFD942B62Q41909538-3C4A6011-82FA-4225-B8ED-3FDA8174E812Q42225145-C54ACDB1-F69E-43B0-96E7-C528A3E62C83Q42225572-84EC3DC9-EFC7-4481-BE56-85C214D67903Q42225822-9E80740B-3514-4993-9D56-EC6B89B0DDDAQ42652999-6E444E8E-21D9-421D-97DA-D11C38D86B37Q42768641-33DF0EAD-194B-42D8-8604-7D82EBB63FA8Q44287941-1A10A5BE-2953-456A-87FE-64A21C267835Q45048327-CBF35CB2-14C4-43DF-9BB4-6EA436BD3550Q45907965-E8C68987-A72F-40E6-87D7-E6C2B1DB1929Q45963158-F2D62527-05DC-480B-BAE2-13B251E48A95
P2860
description
im Februar 1997 veröffentlichter wissenschaftlicher Artikel
@de
wetenschappelijk artikel
@nl
наукова стаття, опублікована в лютому 1997
@uk
name
Relaxation of Crystals with the Quasi-Newton Method
@en
Relaxation of Crystals with the Quasi-Newton Method
@nl
type
label
Relaxation of Crystals with the Quasi-Newton Method
@en
Relaxation of Crystals with the Quasi-Newton Method
@nl
prefLabel
Relaxation of Crystals with the Quasi-Newton Method
@en
Relaxation of Crystals with the Quasi-Newton Method
@nl
P50
P356
P1476
Relaxation of Crystals with the Quasi-Newton Method
@en
P2093
Bernd G. Pfrommer
P304
P356
10.1006/JCPH.1996.5612
P577
1997-02-01T00:00:00Z