Works matching Valence bonds

Results: 1276

The bond valence model as a prospective approach: examination of the crystal structures of copper chalcogenides with Cu bond valence excess.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2022, v. 78, n. 4, p. 627, doi. 10.1107/S2052520622006138

By:

Moëlo, Yves;
Popa, Aurelian Florin;
Dubost, Vincent

Publication type:

Article

A valence bond perspective of the reaction force formalism.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2020, v. 139, n. 1, p. 1, doi. 10.1007/s00214-019-2538-7

By:

Rincon, Luis;
Torres, F. Javier;
Mora, Jose R.;
Zambrano, Cesar H.;
Rodriguez, Vladimir

Publication type:

Article

The extended variant of the bond valence-bond length correlation curve for boron(III)-oxygen bonds.

Published in:

Zeitschrift für Kristallographie. Crystalline Materials, 2015, v. 230, n. 7, p. 495, doi. 10.1515/zkri-2015-1847

By:

Sidey, Vasyl

Publication type:

Article

A Density Functional Valence Bond Study on the Excited States.

Published in:

Molecules, 2025, v. 30, n. 3, p. 489, doi. 10.3390/molecules30030489

By:

Wu, Xun;
Zheng, Peikun;
Chen, Tingzhen;
Zhou, Chen;
Su, Peifeng;
Wu, Wei

Publication type:

Article

New and refined bond valence parameters for Te4+–F−, Te4+–S2− and Te4+–Se2− ion pairs.

Published in:

Zeitschrift für Kristallographie. Crystalline Materials, 2022, v. 237, n. 10-12, p. 435, doi. 10.1515/zkri-2022-0042

By:

Hamani, David;
Torzuoli, Lyna;
Bouzid, Assil;
Thomas, Philippe;
Masson, Olivier

Publication type:

Article

A Valence-Bond-Based Multiconfigurational Density Functional Theory: The λ-DFVB Method Revisited.

Published in:

Molecules, 2021, v. 26, n. 3, p. 521, doi. 10.3390/molecules26030521

By:

Zheng, Peikun;
Ji, Chenru;
Ying, Fuming;
Su, Peifeng;
Wu, Wei;
Gatti, Carlo;
Cooper, David L.;
Kohout, Miroslav;
Kuznetsov, Maxim L.

Publication type:

Article

Implementation of molecular symmetry in valence bond calculation.

Published in:

Journal of the Chinese Chemical Society, 2023, v. 70, n. 3, p. 341, doi. 10.1002/jccs.202200476

By:

Ji, Chenru;
Ying, Fuming;
Su, Peifeng;
Zhou, Chen;
Wu, Wei

Publication type:

Article

Accelerated Design of Battery Materials Interfaces by Embedded‐Atom‐Inspired Bond Valence Sum Forcefields.

Published in:

Physica Status Solidi. A: Applications & Materials Science, 2021, v. 218, n. 19, p. 1, doi. 10.1002/pssa.202100318

By:

Pu, Yuhan;
Dai, Ruoyu;
Adams, Stefan

Publication type:

Article

Weakly bound water structure, bond valence saturation and water dynamics at the goethite (100) surface/aqueous interface: ab initio dynamical simulations.

Published in:

Geochemical Transactions, 2017, v. 18, n. 1, p. 1, doi. 10.1186/s12932-017-0040-5

By:

Chen, Ying;
Bylaska, Eric;
Weare, John

Publication type:

Article

Implications of the complete basis set limit in valence bond theory: a case study of molecular hydrogen.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2016, v. 135, n. 3, p. 1, doi. 10.1007/s00214-016-1831-y

By:

Duke, Brian J.;
Havenith, Remco W. A.

Publication type:

Article

The V state of ethylene: valence bond theory takes up the challenge.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 3, p. 1, doi. 10.1007/s00214-013-1441-x

By:

Wu, Wei;
Zhang, Huaiyu;
Braïda, Benoît;
Shaik, Sason;
Hiberty, Philippe

Publication type:

Article

Bond valence and bond energy.

Published in:

American Mineralogist, 2017, v. 102, n. 4, p. 804, doi. 10.2138/am-2017-5938

By:

BICKMORE, BARRY R.;
CRAVEN, OWEN;
WANDER, MATTHEW C. F.;
CHECKETTS, HANNAH;
WHITMER, JOSHUA;
SHURTLEFF, CHRISTOPHER;
YEATES, DAVID;
ERNSTROM, KIERSTEN;
ANDROS, CHARLES;
THOMPSON, HANNAH

Publication type:

Article

AIM analysis and the form of the bond-valence equation.

Published in:

American Mineralogist, 2015, v. 100, n. 1, p. 160, doi. 10.2138/am-2015-5037

By:

WANDER, MATTHEW C. F.;
BICKMORE, BARRY R.;
LIND, LARISSA;
ANDROS, CHARLES;
HUNT, JOHN;
CHECKETTS, HANNAH;
GOODELL, TYLER

Publication type:

Article

The use of cation-cation and anion-anion bonds to augment the bond-valence model.

Published in:

American Mineralogist, 2015, v. 100, n. 1, p. 148, doi. 10.2138/am-2015-4810

By:

WANDER, MATTHEW C. F.;
BICKMORE, BARRY R.;
DAVIS, MATTHEW;
JOHANSEN, W. JOEL;
ANDROS, CHARLES;
LIND, LARISSA

Publication type:

Article

Solvent Effect on Dative and Ionic Bond Strengths: A Unified Theory from Potential Analysis and Valence‐Bond Computations.

Published in:

Chemistry - A European Journal, 2024, v. 30, n. 53, p. 1, doi. 10.1002/chem.202402008

By:

Peng, Xinru;
Li, Jiayao;
Fan, Yakun;
Wang, Xubin;
Yin, Shiwei;
Wang, Changwei;
Mo, Yirong

Publication type:

Article

Dichotomy of Delocalization/Localization and Charge‐Shift Bonding in Germanazene and its Heavier Group 14 Analogues: a Valence Bond Study.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 36, p. 1, doi. 10.1002/chem.202300992

By:

Jain, Shailja;
Danovich, David;
Radenković, Slavko;
Shaik, Sason

Publication type:

Article

The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods.

Published in:

Journal of Molecular Modeling, 2022, v. 28, n. 9, p. 1, doi. 10.1007/s00894-022-05187-8

By:

Mo, Yirong;
Danovich, David;
Shaik, Sason

Publication type:

Article

Valence Bond Theory—Its Birth, Struggles with Molecular Orbital Theory, Its Present State and Future Prospects.

Published in:

Molecules, 2021, v. 26, n. 6, p. 1624, doi. 10.3390/molecules26061624

By:

Shaik, Sason;
Danovich, David;
Hiberty, Philippe C.;
Scheiner, Steve

Publication type:

Article

The Origin of the σ‐Hole in Halogen Atoms: a Valence Bond Perspective.

Published in:

ChemistryOpen, 2020, v. 9, n. 4, p. 445, doi. 10.1002/open.202000062

By:

Franchini, Davide;
Forni, Alessandra;
Genoni, Alessandro;
Pieraccini, Stefano;
Gandini, Enrico;
Sironi, Maurizio

Publication type:

Article

A first-prototype multi-determinant X-ray constrained wavefunction approach: the X-ray constrained extremely localized molecular orbital-valence bond method.

Published in:

Acta Crystallographica. Section A, Foundations & Advances, 2017, v. 73, n. 4, p. 312, doi. 10.1107/S2053273317005903

By:

Genoni, Alessandro

Publication type:

Article

Excitation energies from time-dependent generalized valence bond method.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2015, v. 134, n. 10, p. 1, doi. 10.1007/s00214-015-1718-3

By:

Chatterjee, Koushik;
Pernal, Katarzyna

Publication type:

Article

Modern valence-bond description of aromatic annulene ions.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2014, v. 133, n. 1, p. 1, doi. 10.1007/s00214-013-1421-1

By:

Karadakov, Peter;
Cooper, David

Publication type:

Article

Charge Distribution and Bond Valence Sum Analysis of Sulfosalts—The ECoN21 Computer Program.

Published in:

Minerals (2075-163X), 2022, v. 12, n. 8, p. 924, doi. 10.3390/min12080924

By:

Ilinca, Gheorghe

Publication type:

Article

Valence Bond and Enzyme Catalysis: A Time To Break Down and a Time To Build Up.

Published in:

Chemistry - A European Journal, 2015, v. 21, n. 19, p. 7159, doi. 10.1002/chem.201406236

By:

Sharir ‐ Ivry, Avital;
Varatharaj, Rajapandian;
Shurki, Avital

Publication type:

Article

Two States Are Not Enough: Quantitative Evaluation of the Valence-Bond Intramolecular Charge-Transfer Model and Its Use in Predicting Bond Length Alternation Effects.

Published in:

Chemistry - A European Journal, 2014, v. 20, n. 51, p. 17214, doi. 10.1002/chem.201404978

By:

Jarowski, Peter D.;
Mo, Yirong

Publication type:

Article

A Valence Bond Model for Electron-Rich Hypervalent Species: Application to SF n ( n=1, 2, 4), PF5, and ClF3.

Published in:

Chemistry - A European Journal, 2014, v. 20, n. 31, p. 9643, doi. 10.1002/chem.201402755

By:

Braida, Benoit;
Ribeyre, Tristan;
Hiberty, Philippe C.

Publication type:

Article

Effects of Sintering Behavior, Structure, Packing Fraction, and Bond Valence on the Microwave Dielectric Properties of Low-Permittivity Na2Ba6Si4O15 Ceramics.

Published in:

Journal of Electronic Materials, 2023, v. 52, n. 8, p. 5440, doi. 10.1007/s11664-023-10489-5

By:

He, Yinghan;
Wei, Xiaoli;
Wu, You;
Chen, Xiuli;
Zhou, Huanfu

Publication type:

Article

Bond Valence Sum Parameters for Analyzing Pyranopterin Tungsten Enzyme Structures.

Published in:

Molecules, 2025, v. 30, n. 4, p. 871, doi. 10.3390/molecules30040871

By:

Lepluart, Jesse;
Kirk, Martin L.

Publication type:

Article

An alternative empirical model for the relationship between the bond valence and the thermal expansion rate of chemical bonds.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2015, v. 71, n. 4, p. 484, doi. 10.1107/S2052520615011579

By:

Sidey, Vasyl

Publication type:

Article

Using the bond valence sum model to calculate Li-diffusion pathways in Silicene with MgX2 (X=Cl, Br, I) substrates.

Published in:

Modern Physics Letters B, 2024, v. 38, n. 20, p. 1, doi. 10.1142/S0217984924501719

By:

Papadopoulou, Konstantina A.;
Chroneos, Alexander;
Christopoulos, Stavros-Richard G.

Publication type:

Article

Combined Pauling Bond Valence-Modified Morse Potential (PBV-MMP) model for metals: thermophysical properties of liquid metals.

Published in:

Physics & Chemistry of Liquids, 2018, v. 56, n. 2, p. 209, doi. 10.1080/00319104.2017.1321644

By:

Yen, Pei-Shan;
Datta, Ravindra

Publication type:

Article

Athlete Social Support Network Modeling Based on Modern Valence Bond Theory.

Published in:

Complexity, 2020, p. 1, doi. 10.1155/2020/4392975

By:

Zhao, Ningshe

Publication type:

Article

Probing resonating valence bond states in artificial quantum magnets.

Published in:

Nature Communications, 2021, v. 12, n. 1, p. 1, doi. 10.1038/s41467-021-21274-5

By:

Yang, Kai;
Phark, Soo-Hyon;
Bae, Yujeong;
Esat, Taner;
Willke, Philip;
Ardavan, Arzhang;
Heinrich, Andreas J.;
Lutz, Christopher P.

Publication type:

Article

Valence bond glass state in the 4d1 fcc antiferromagnet Ba2LuMoO6.

Published in:

NPJ Quantum Materials, 2022, v. 7, n. 1, p. 1, doi. 10.1038/s41535-022-00480-4

By:

Mustonen, O. H. J.;
Mutch, H. M.;
Walker, H. C.;
Baker, P. J.;
Coomer, F. C.;
Perry, R. S.;
Pughe, C.;
Stenning, G. B. G.;
Liu, C.;
Dutton, S. E.;
Cussen, E. J.

Publication type:

Article

Packing fraction, bond valence and crystal structure of AVO4 (A = Eu, Y) microwave dielectric ceramics with low permittivity.

Published in:

Journal of Materials Science: Materials in Electronics, 2020, v. 31, n. 21, p. 19180, doi. 10.1007/s10854-020-04454-9

By:

Chen, Jinwu;
Fang, Liang;
Li, Jie;
Tang, Ying;
Cheng, Kai;
Cao, Yijie

Publication type:

Article

Search for singlet-triplet bistability or biradicaloid properties in polycyclic conjugated hydrocarbons: a valence-bond analysis.

Published in:

Molecular Physics, 2013, v. 111, n. 6, p. 735, doi. 10.1080/00268976.2012.742584

By:

Dias, Jerry Ray

Publication type:

Article

Ac conductivity, electric modulus analysis, dielectric behavior and Bond Valence Sum analysis of Na3Nb4As3O19 compound.

Published in:

Arabian Journal of Chemistry, 2020, v. 13, n. 6, p. 5627, doi. 10.1016/j.arabjc.2020.04.003

By:

Chérif, Saïda Fatma;
Chérif, Amira;
Dridi, Wassim;
Zid, Mohamed Faouzi

Publication type:

Article

Correction to: The roles of charge transfer and polarization in non-covalent interactions: a perspective from ab initio valence bond methods.

Published in:

2022

By:

Mo, Yirong;
Danovich, David;
Shaik, Sason

Publication type:

Correction Notice

A novel formulation of an approximate valence bond model (AVB2) and its application to the tautomeric forms of porphyrin and porphycene.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 6, p. N.PAG, doi. 10.1007/s00894-019-4022-7

By:

Hallay-Suszek, Marta;
Grochowski, Paweł;
Lesyng, Bogdan

Publication type:

Article

PARAMETRIZATION OF THE TORSION POTENTIAL IN ALL-ATOM MODELS OF HYDROCARBON MOLECULES USING A SIMPLIFIED EXPRESSION FOR THE DEFORMATION ENERGY OF VALENCE BONDS AND ANGLES.

Published in:

Journal of Structural Chemistry, 2021, v. 62, n. 11, p. 1653, doi. 10.1134/S0022476621110019

By:

Teplukhin, A. V.

Publication type:

Article

Molecular interactions in electron-groups embedding generalized valence bond picture.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2018, v. 137, n. 12, p. 1, doi. 10.1007/s00214-018-2378-x

By:

Pastorczak, Ewa;
Pernal, Katarzyna

Publication type:

Article

Hydride Abstraction as the Rate-Limiting Step of the Irreversible Inhibition of Monoamine Oxidase B by Rasagiline and Selegiline: A Computational Empirical Valence Bond Study.

Published in:

International Journal of Molecular Sciences, 2020, v. 21, n. 17, p. 6151, doi. 10.3390/ijms21176151

By:

Tandarić, Tana;
Prah, Alja;
Stare, Jernej;
Mavri, Janez;
Vianello, Robert

Publication type:

Article

Chemical Bonding: The Orthogonal Valence-Bond View.

Published in:

International Journal of Molecular Sciences, 2015, v. 16, n. 4, p. 8896, doi. 10.3390/ijms16048896

By:

Sax, Alexander F.

Publication type:

Article

Probing resonating valence bonds on a programmable germanium quantum simulator.

Published in:

NPJ Quantum Information, 2023, v. 9, n. 1, p. 1, doi. 10.1038/s41534-023-00727-3

By:

Wang, Chien-An;
Déprez, Corentin;
Tidjani, Hanifa;
Lawrie, William I. L.;
Hendrickx, Nico W.;
Sammak, Amir;
Scappucci, Giordano;
Veldhorst, Menno

Publication type:

Article

The Vibrational Spectroscopy of the Valence Bonds of Cu-Doped TiO2 Using Electronegativity Principle Quantitative Calculations.

Published in:

Journal of Spectroscopy, 2020, p. 1, doi. 10.1155/2020/8818709

By:

Yan, Ji-Kang;
Chen, Jun-Yu;
Gan, Guo-You

Publication type:

Article

Liquids more stable than crystals in particles with limited valence and flexible bonds.

Published in:

Nature Physics, 2013, v. 9, n. 9, p. 554, doi. 10.1038/nphys2693

By:

Smallenburg, Frank;
Sciortino, Francesco

Publication type:

Article

Publisher Correction: Materializing rival ground states in the barlowite family of kagome magnets: quantum spin liquid, spin ordered, and valence bond crystal states.

Published in:

2020

By:

Smaha, Rebecca W.;
He, Wei;
Jiang, Jack Mingde;
Wen, Jiajia;
Jiang, Yi-Fan;
Sheckelton, John P.;
Titus, Charles J.;
Wang, Suyin Grass;
Chen, Yu-Sheng;
Teat, Simon J.;
Aczel, Adam A.;
Zhao, Yang;
Xu, Guangyong;
Lynn, Jeffrey W.;
Jiang, Hong-Chen;
Lee, Young S.

Publication type:

Correction Notice

Author Correction: Materializing rival ground states in the barlowite family of kagome magnets: quantum spin liquid, spin ordered, and valence bond crystal states.

Published in:

2020

By:

Smaha, Rebecca W.;
He, Wei;
Jiang, Jack Mingde;
Wen, Jiajia;
Jiang, Yi-Fan;
Sheckelton, John P.;
Titus, Charles J.;
Wang, Suyin Grass;
Chen, Yu-Sheng;
Teat, Simon J.;
Aczel, Adam A.;
Zhao, Yang;
Xu, Guangyong;
Lynn, Jeffrey W.;
Jiang, Hong-Chen;
Lee, Young S.

Publication type:

Correction Notice

Bond valence parameters for Mn+m-O (5 ≤ m ≤ 7) bonds.

Published in:

Zeitschrift für Kristallographie. Crystalline Materials, 2013, v. 228, n. 11, p. 570, doi. 10.1524/zkri.2013.1675

By:

Sidey, Vasyl

Publication type:

Article

3DBVSMAPPER: a program for automatically generating bond-valence sum landscapes.

Published in:

Journal of Applied Crystallography, 2012, v. 45, n. 5, p. 1054, doi. 10.1107/S0021889812032906

By:

Sale, Matthew;
Avdeev, Maxim

Publication type:

Article