Works matching IS 01928651 AND DT 2025 AND VI 46 AND IP 1

Results: 61

Practical Machine Learning Strategies. I. Correcting the MMFF Molecular Mechanics Model to More Accurately Provide Conformational Energy Differences in Flexible Organic Molecules.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.70016

By:

Hehre, Thomas;
Klunzinger, Philip E.;
Deppmeier, Bernard;
Ohlinger, William;
Hehre, Warren

Publication type:

Article

Influence of Ligand Complexity on the Spectroscopic Properties of Type 1 Copper Sites: A Theoretical Study.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.70013

By:

Ozuguzel, Umut;
Safaltin, Serzat;
Alpay, S. Pamir;
Alkadry, Kenda;
Nieman, Reed;
Korzeniewski, Carol;
Aquino, Adelia J. A.

Publication type:

Article

A Closer Look at the FeS Heme Bonds in Azotobacter vinelandii Bacterioferritin: QM/MM and Local Mode Analysis.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.70012

By:

Freindorf, Marek;
Kraka, Elfi

Publication type:

Article

Advanced Computational Insights Into Cs₂NaScX₆ (X = Cl, Br) ₆ Double Perovskites: Structural Stability, Elastic Properties, and Optical Characteristics for Next‐Generation Photovoltaics.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.70010

By:

Khan, Junaid;
Khan, Matiullah;
Sharma, Tanvi;
Boukhris, Imed;
Al‐Buriahi, M. S.

Publication type:

Article

Machine Learning Prediction of Physicochemical Properties in Lithium‐Ion Battery Electrolytes With Active Learning Applied to Graph Neural Networks.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.70009

By:

Das, Debojyoti;
Chakraborty, Debdutta

Publication type:

Article

Appraisal of the Fragments‐In‐Fragments Method for the Energetics of Individual Hydrogen Bonds in Molecular Crystals.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.70008

By:

Dehariya, Bharti;
Ahirwar, Mini Bharati;
Shivhare, Ayush;
Deshmukh, Milind M.

Publication type:

Article

Does Basis Set Superposition Error Significantly Affect Post‐CCSD(T) Corrections?

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.70007

By:

Fishman, Vladimir;
Semidalas, Emmanouil;
Shepelenko, Margarita;
Martin, Jan M. L.

Publication type:

Article

Machine Learning‐Corrected Simplified Time‐Dependent DFT for Systems With Inverted Single‐t‐o‐Triplet Gaps of Interest for Photocatalytic Water Splitting.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.70006

By:

Curtis, Kevin;
Odoh, Samuel O.

Publication type:

Article

Examining the Impact of Local Constraint Violations on Energy Computations in DFT.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.70005

By:

Khanna, Vaibhav;
Kanungo, Bikash;
Gavini, Vikram;
Tewari, Ambuj;
Zimmerman, Paul M.

Publication type:

Article

VDAC Solvation Free Energy Calculation by a Nonuniform Size Modified Poisson–Boltzmann Ion Channel Model.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.70003

By:

Jemison, Liam;
Stahl, Matthew;
Dash, Ranjan K.;
Xie, Dexuan

Publication type:

Article

Comprehensive Analysis of Deuterium Isotope Effects on Ionic H3O+...π Interactions Using Multi‐Component Quantum Mechanics Methods.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.70000

By:

Udagawa, Taro;
Kanematsu, Yusuke;
Ishimoto, Takayoshi;
Tachikawa, Masanori

Publication type:

Article

A Polarizable CASSCF/MM Approach Using the Interface Between OpenMMPol Library and Cfour.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27550

By:

Nottoli, Tommaso;
Bondanza, Mattia;
Lipparini, Filippo;
Mennucci, Benedetta

Publication type:

Article

The Influence of the Solvation on the Bonding of Molecular Complexes of Diatomic Halogens With Nitrogen‐Containing Donors and Their Stability With Respect to the Heterolytic Halogen‐Halogen Bond Splitting.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27549

By:

Pomogaeva, Anna V.;
Lisovenko, Anna S.;
Timoshkin, Alexey Y.

Publication type:

Article

Additive CHARMM Force Field for Pterins and Folates.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27548

By:

Balduzzi, Elsa;
Yin, Wenlu;
Lambry, Jean‐Christophe;
Myllykallio, Hannu;
Aleksandrov, Alexey

Publication type:

Article

Ultrafast Dynamics of Diketopyrrolopyrrole Dimers.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27547

By:

Al‐Jaaidi, Ali;
Toldo, Josene M.;
Barbatti, Mario

Publication type:

Article

Exploring Inhibition Mechanisms in Wildtype and T315I BCR‐ABL1: An In Silico Approach Integrating Virtual Screening, MD Simulations, and MM‐GBSA Analysis.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27545

By:

Balta, Ozlen;
Yilmaz, Ercument;
Tatar Yilmaz, Gizem

Publication type:

Article

Mechanism of Ampicillin Hydrolysis by New Delhi Metallo‐β‐Lactamase 1: Insight From QM/MM MP2 Calculation.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27544

By:

Lai, Rui;
Li, Hui

Publication type:

Article

Unveiling the Antiferromagnetic Properties of Cr2Pbn (n = 3–20) Clusters.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27543

By:

Wang, Kai;
Xu, Shuai;
Zhang, Yan

Publication type:

Article

Theoretical Study of the Subsequent Decomposition Mechanisms of 1,1‐Diamino‐2,2‐dinitroethene (FOX‐7).

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27542

By:

Luo, Yuheng;
Yadav, Komal;
Kaiser, Ralf;
Sun, Rui

Publication type:

Article

MARVEL Analysis of High‐Resolution Rovibrational Spectra of 16O13C18O.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27541

By:

Azzam, Ala'a A. A.;
Tennyson, Jonathan;
Yurchenko, Sergei N.;
Furtenbacher, Tibor;
Császár, Attila G.

Publication type:

Article

Infrared Spectroscopy of Ethanethiol Monomers and Dimers at MP2 Level: Characterizing the Dimer Formation and Hydrogen Bond.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27540

By:

Brito, Airan F. S.;
Aquino, Adelia J. A.;
dos Santos Politi, José Roberto;
Martins, João B. L.

Publication type:

Article

Single‐Walled ZnSe Nanotubes for High‐Performance Photodetectors: A Computational Prediction.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27539

By:

Meng, Shuang;
Li, Wenhui;
Zhou, Jia

Publication type:

Article

CGPDTA: An Explainable Transfer Learning‐Based Predictor With Molecule Substructure Graph for Drug‐Target Binding Affinity.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27538

By:

Fan, Qing;
Liu, Yingxu;
Zhang, Simeng;
Ning, Xiangzhen;
Xu, Chengcheng;
Han, Weijie;
Zhang, Yanmin;
Chen, Yadong;
Shen, Jun;
Liu, Haichun

Publication type:

Article

A First‐Principle Study Investigating the Half‐Metallic and Mechanical Properties of Double Halide Perovskites Rb2OsX6 (X = cl, Br, and I) for Spintronic Applications.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27537

By:

Boubchir, Mohamed;
Bordjiba, Zeyneb;
Amraoui, Rabie;
Boubchir, Rachid;
Aourag, Hafid

Publication type:

Article

MolAR: Memory‐Safe Library for Analysis of MD Simulations Written in Rust.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27536

By:

Yesylevskyy, Semen

Publication type:

Article

Computer Folding of Parallel DNA G‐Quadruplex: Hitchhiker's Guide to the Conformational Space.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27535

By:

Janeček, Michal;
Kührová, Petra;
Mlýnský, Vojtěch;
Stadlbauer, Petr;
Otyepka, Michal;
Bussi, Giovanni;
Šponer, Jiří;
Banáš, Pavel

Publication type:

Article

Chemical Bond Overlap Descriptors From Multiconfiguration Wavefunctions.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27534

By:

Santos‐Jr, Carlos V.;
Kraka, Elfi;
Moura, Renaldo T.

Publication type:

Article

Tuning Electronic Relaxation of Nanorings Through Their Interlocking.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27533

By:

Alfonso‐Hernandez, Laura;
Freixas, Victor M.;
Gibson, Tammie;
Tretiak, Sergei;
Fernandez‐Alberti, Sebastian

Publication type:

Article

Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27532

By:

Colinet, Pauline;
Neese, Frank;
Helmich‐Paris, Benjamin

Publication type:

Article

Assessment of DFT Functionals for Predicting the Magnetic Exchange Coupling Constants of Nonalternant Hydrocarbon Diradicals: The Role of Hartree–Fock Exchange.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27531

By:

Shil, Suranjan

Publication type:

Article

Thermodynamic Stability in Transition Metal‐Hydrogen Dications: Potential Energy Curves, Spectroscopic Parameters, and Bonding for VH2+.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27530

By:

Romeu, João Gabriel Farias;
Ornellas, Fernando R.

Publication type:

Article

Accuracy of Reaction Coordinate Based Rate Theories for Modelling Chemical Reactions: Insights From the Thermal Isomerization in Retinal.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27529

By:

Ghysbrecht, Simon;
Donati, Luca;
Keller, Bettina G.

Publication type:

Article

CoTCNQ as a Catalyst for CO2 Electroreduction: A First Principles r2SCAN Meta‐GGA Investigation.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27528

By:

Conquest, Oliver J.;
Jiang, Yijiao;
Stampfl, Catherine

Publication type:

Article

Groupy: An Open‐Source Toolkit for Molecular Simulation and Property Calculation.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27527

By:

Liu, Ruichen;
Wang, Li;
Zhang, Xiangwen;
Li, Guozhu

Publication type:

Article

Density Functional Theory (DFT) and Time‐Dependent DFT (TDDFT) Studies of Porphyrin Adsorption on Graphene: Insights on the Effect of Substituents and Central Metal on Adsorption Energies.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27526

By:

Gara, Rayene;
Morales‐García, Ángel;
Arfaoui, Youssef;
Illas, Francesc

Publication type:

Article

Exploring the Possibility of a Planar Tetracoordinate Boron in BXY3 (X = B, Al, Ga; Y = C, Si, Ge) Clusters: A Theoretical Study.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27525

By:

Chakraborty, Bhrigu;
Chattaraj, Pratim Kumar

Publication type:

Article

Computing Accurate & Reliable Rovibrational Spectral Data for Aluminum‐Bearing Molecules.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27524

By:

Palmer, C. Zachary;
Firth, Rebecca A.;
Fortenberry, Ryan C.

Publication type:

Article

DC24: A new density coherence functional for multiconfiguration density‐coherence functional theory.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27522

By:

Zhang, Dayou;
Shu, Yinan;
Truhlar, Donald G.

Publication type:

Article

Excited state relaxation mechanisms of paracetamol and acetanilide.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27521

By:

Valverde, Danillo;
Beal, Roiney;
Gonçalves, Paulo Fernando Bruno;
Borin, Antonio Carlos

Publication type:

Article

Stable, aromatic, and electrophilic azepinium ions: Design using quantum chemical methods.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27520

By:

Patra, Nabajyoti;
Gupta, Astha;
Bharatam, Prasad V.

Publication type:

Article

Investigation of the complete encapsulation process of the noble gases by cryptophanes.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27519

By:

Ćoćić, Dušan;
Yang, Liu;
Puchta, Ralph;
Shi, Tiesheng;
van Eldik, Rudi

Publication type:

Article

SeqDPI: A 1D‐CNN approach for predicting binding affinity of kinase inhibitors.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27518

By:

Mishra, Vinay Priy;
Singh, Yogendra Narain;
Khan, Feroz;
Dutta, Malay Kishore

Publication type:

Article

pKa prediction in non‐aqueous solvents.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27517

By:

Zheng, Jonathan W.;
Al Ibrahim, Emad;
Kaljurand, Ivari;
Leito, Ivo;
Green, William H.

Publication type:

Article

Assessing small molecule conformational sampling methods in molecular docking.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27516

By:

Xia, Qiancheng;
Fu, Qiuyu;
Shen, Cheng;
Brenk, Ruth;
Huang, Niu

Publication type:

Article

Probing the performance of DFT in the structural characterization of [FeFe] hydrogenase models.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27515

By:

Matczak, Piotr;
Buday, Philipp;
Kupfer, Stephan;
Görls, Helmar;
Mlostoń, Grzegorz;
Weigand, Wolfgang

Publication type:

Article

Pre‐training strategy for antiviral drug screening with low‐data graph neural network: A case study in HIV‐1 K103N reverse transcriptase.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27514

By:

Boonpalit, Kajjana;
Chuntakaruk, Hathaichanok;
Kinchagawat, Jiramet;
Wolschann, Peter;
Hannongbua, Supot;
Rungrotmongkol, Thanyada;
Nutanong, Sarana

Publication type:

Article

Theoretical design of new ligands to boost reaction rate and selectivity in palladium‐catalyzed aromatic fluorination.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27513

By:

Pliego, Josefredo R.

Publication type:

Article

High‐throughput molecular simulations of SARS‐CoV‐2 receptor binding domain mutants quantify correlations between dynamic fluctuations and protein expression.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27512

By:

Ovchinnikov, Victor;
Karplus, Martin

Publication type:

Article

Theoretical investigation of structure and electronic properties in Cisplatin‐citrate complexes.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27511

By:

Oopkaew, Lipika;
Injongkol, Yuwanda;
Kungwan, Nawee;
Rungrotmongkol, Thanyada

Publication type:

Article

Development of a machine learning‐based target‐specific scoring function for structure‐based binding affinity prediction for human dihydroorotate dehydrogenase inhibitors.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 1, p. 1, doi. 10.1002/jcc.27510

By:

Meng, Jinhui;
Zhang, Li;
He, Zhe;
Hu, Mengfeng;
Liu, Jinhan;
Bao, Wenzhuo;
Tian, Qifeng;
Feng, Huawei;
Liu, Hongsheng

Publication type:

Article