Works matching IS 01928651 AND DT 2025 AND VI 46 AND IP 8

Results: 19

DFT Insights Into the Structural, Stability, Elastic, and Optoelectronic Characteristics of Na2LiZF6 (Z = Ir and Rh) Double Perovskites for Sustainable Energy.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.70097

By:

Es‐Smairi, Adil;
Al‐Qaisi, Samah;
Sfina, N.;
Boutramine, Abderrazak;
Jappor, Hamad Rahman;
Alzahrani, Hind Saeed;
Alfaifi, Amani H.;
Rached, Habib;
Verma, Ajay Singh;
Archi, Marouane;
Rahman, Md. Ferdous

Publication type:

Article

UV Absorption Spectra of TAMRA and TAMRA Labeled Peptides: A Combined Density Functional Theory and Classical Molecular Dynamics Study.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.70096

By:

Kukulka, Mercedes;
Pem, Barbara;
Vazdar, Katarina;
Cwiklik, Lukasz;
Vazdar, Mario

Publication type:

Article

Intricate Spin‐Vibronic Dynamics and Excited‐State Intramolecular Thiol Proton Transfer in Dithiotropolone.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.70094

By:

Bera, Anshuman;
Vennapusa, Sivaranjana Reddy

Publication type:

Article

Impact of Structure on Excitation Energies and S1‐T1 Energy Gaps of Asymmetrical Systems of Interest for Inverted Singlet‐Triplet Gaps.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.70090

By:

Odonkor, Gideon;
Odoh, Samuel O.

Publication type:

Article

Foreword to the Special Issue for Hans Lischka.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.70089

By:

Aquino, Adelia J. A.;
Barbatti, Mario;
Szalay, Peter G.;
Frenking, Gernot

Publication type:

Article

The Mechanism of Nitrite Reductase.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.70088

By:

Siegbahn, Per E. M.

Publication type:

Article

Study of the Photoinduced Charge Injection in the Reaction Intermediate of the Dehydrogenation of Formic Acid on Palladium.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.70087

By:

Biancorosso, L.;
Coccia, E.

Publication type:

Article

Physical Significance of Descriptors to Predict the Band Center of High‐Entropy Nanoalloys.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.70086

By:

Nanba, Yusuke;
Koyama, Michihisa

Publication type:

Article

Clarification of Some Bonding Concepts: Virial Theorem, Electron Pair Repulsion, and Rotational Barriers.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.70085

By:

Schwarz, W. H. Eugen;
Frenking, Gernot;
Pan, Sudip

Publication type:

Article

Prediction of Activation Energies of Organic Molecules With at Most Seven Non‐Hydrogen Atoms Using Quantum‐Chemically Assisted ML.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.70083

By:

Kalamatianos, K. G.;
Flenga, Olga N.

Publication type:

Article

Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton Affinities.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.70082

By:

Khan, Raza Ullah;
Tonner‐Zech, Ralf

Publication type:

Article

X2‐PEC: A Neural Network Model Based on Atomic Pair Energy Corrections.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.70081

By:

Jiang, Minghong;
Wang, Zhanfeng;
Chen, Yicheng;
Zhang, Wenhao;
Zhu, Zhenyu;
Yan, Wenjie;
Wu, Jianming;
Xu, Xin

Publication type:

Article

Molecular Dynamics‐Assisted Interaction Between HABT and PI3K Enzyme: Exploring Metastable States for Promising Cancer Diagnosis Applications.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.70080

By:

Santos, Rodrigo Mancini;
Ramalho, Teodorico Castro

Publication type:

Article

A Genuine Hydrocarbon Ion Pair More Stable Than Its Covalent Counterpart. A Computational Study.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.70079

By:

Alves, Rodolpho L. R.;
Leitão, Ezequiel F. V.;
Ventura, E.;
do Monte, S. A.

Publication type:

Article

Is It Worth Running the Hartree‐Fock Calculations With Localized Molecular Orbitals Within the Framework of Variational Coupled Cluster Singles Theory?

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.70075

By:

Šimunek, Ján;
Noga, Jozef

Publication type:

Article

On the Meaning of De‐Excitations in Time‐Dependent Density Functional Theory Computations.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.70072

By:

Plasser, Felix

Publication type:

Article

Editorial Note.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.70068

By:

Frenking, Gernot

Publication type:

Article

On the Origin of the Rotational Barrier in Ethane.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.70014

By:

Staemmler, Volker;
Franke, Robert

Publication type:

Article

Issue Information.

Published in:: Journal of Computational Chemistry, 2025, v. 46, n. 8, p. 1, doi. 10.1002/jcc.27402
Publication type:: Article

Works matching IS 01928651 AND DT 2025 AND VI 46 AND IP 8

DFT Insights Into the Structural, Stability, Elastic, and Optoelectronic Characteristics of Na<sub>2</sub>LiZF<sub>6</sub> (Z = Ir and Rh) Double Perovskites for Sustainable Energy.

UV Absorption Spectra of TAMRA and TAMRA Labeled Peptides: A Combined Density Functional Theory and Classical Molecular Dynamics Study.

Intricate Spin‐Vibronic Dynamics and Excited‐State Intramolecular Thiol Proton Transfer in Dithiotropolone.

Impact of Structure on Excitation Energies and S<sub>1</sub>‐T<sub>1</sub> Energy Gaps of Asymmetrical Systems of Interest for Inverted Singlet‐Triplet Gaps.

Foreword to the Special Issue for Hans Lischka.

The Mechanism of Nitrite Reductase.

Study of the Photoinduced Charge Injection in the Reaction Intermediate of the Dehydrogenation of Formic Acid on Palladium.

Physical Significance of Descriptors to Predict the Band Center of High‐Entropy Nanoalloys.

Clarification of Some Bonding Concepts: Virial Theorem, Electron Pair Repulsion, and Rotational Barriers.

Prediction of Activation Energies of Organic Molecules With at Most Seven Non‐Hydrogen Atoms Using Quantum‐Chemically Assisted ML.

Optimizing Computational Parameters for Nuclear Electronic Orbital Density Functional Theory: A Benchmark Study on Proton Affinities.

X2‐PEC: A Neural Network Model Based on Atomic Pair Energy Corrections.

Molecular Dynamics‐Assisted Interaction Between HABT and PI3K Enzyme: Exploring Metastable States for Promising Cancer Diagnosis Applications.

A Genuine Hydrocarbon Ion Pair More Stable Than Its Covalent Counterpart. A Computational Study.

Is It Worth Running the Hartree‐Fock Calculations With Localized Molecular Orbitals Within the Framework of Variational Coupled Cluster Singles Theory?

On the Meaning of De‐Excitations in Time‐Dependent Density Functional Theory Computations.

Editorial Note.

On the Origin of the Rotational Barrier in Ethane.

Issue Information.