Works matching IS 17590876 AND DT 2025 AND VI 15 AND IP 3

Results: 14

Cover Image, Volume 15, Issue 3.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.70036

By:

Masoudi‐Sobhanzadeh, Yosef;
Rahman, Anisur;
Li, Shuxiang;
Bazmi, Saman;
Kumar, Sushant;
Panchenko, Anna R.

Publication type:

Article

ByteQC: GPU‐Accelerated Quantum Chemistry Package for Large‐Scale Systems.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.70034

By:

Guo, Zhen;
Huang, Zigeng;
Chen, Qiaorui;
Shao, Jiang;
Liu, Guangcheng;
Pham, Hung Q.;
Huang, Yifei;
Cao, Changsu;
Chen, Ji;
Lv, Dingshun

Publication type:

Article

A Journey With THeSeuSS: Automated Python Tool for Modeling IR and Raman Vibrational Spectra of Molecules and Solids.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.70033

By:

Boziki, Ariadni;
Mebenga, Frédéric Ngono;
Fernandes, Philippe;
Tkatchenko, Alexandre

Publication type:

Article

Floquet Nonadiabatic Dynamics in Open Quantum Systems: Overview.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.70032

By:

Mosallanejad, Vahid;
Wang, Yu;
Chen, Jingqi;
Dou, Wenjie

Publication type:

Article

Theoretical Studies of Molecular Reactions at the Air–Water Interface: Recent Progress and Perspective.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.70031

By:

Kang, Jing;
Wang, Shixuan;
Li, Chenruyuan;
Cao, Guichuan;
Gong, Xinyue;
Zhu, Chongqin

Publication type:

Article

Understanding Surface/Interface‐Induced Chemical and Physical Properties at Atomic Level by First Principles Investigations.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.70030

By:

Yang, Jingyu;
Pan, Jinbo;
Du, Shixuan

Publication type:

Article

Building Nucleosome Positioning Maps: Discovering Hidden Gems.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.70029

By:

Masoudi‐Sobhanzadeh, Yosef;
Rahman, Anisur;
Li, Shuxiang;
Bazmi, Saman;
Kumar, Sushant;
Panchenko, Anna R.

Publication type:

Article

Coarse‐Grained DNA Models: Bridging Scales Through Extended Dynamics.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.70028

By:

Soñora, Martín;
Silva Santos, Lucianna Helene;
Alba, Antonella;
Ballesteros‐Casallas, Andrés;
Pantano, Sergio

Publication type:

Article

Issue Information.

Published in:: WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.1719
Publication type:: Article

Current Advances in Genome Modeling Across Length Scales.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.70024

By:

Schultz, Eric R.;
Kaplan, Jay L.;
Wu, Yiheng;
Kyhl, Soren;
Willett, Rebecca;
de Pablo, Juan J.

Publication type:

Article

Ab Initio Vibrational Spectroscopy of Water and Aqueous Solutions in a Wide Pressure–Temperature Range.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.70017

By:

Li, Tao;
Huang, Jiajia;
Li, Chu;
Zhang, Cui;
Pan, Ding

Publication type:

Article

Computation of Time‐Resolved Nonlinear Electronic Spectra From Classical Trajectories.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.70012

By:

Gelin, Maxim F.;
Lan, Zhenggang;
Došlić, Nađa;
Domcke, Wolfgang

Publication type:

Article

Machine Learning Transition State Geometries and Applications in Reaction Property Prediction.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.70025

By:

Beaglehole, Isaac W.;
Pemberton, Miles J.;
Farrar, Elliot H. E.;
Grayson, Matthew N.

Publication type:

Article

Quantum Algorithms for Quantum Molecular Systems: A Survey.

Published in:

WIREs: Computational Molecular Science, 2025, v. 15, n. 3, p. 1, doi. 10.1002/wcms.70020

By:

Zhang, Yukun;
Zhang, Xiaoming;
Sun, Jinzhao;
Lin, Heng;
Huang, Yifei;
Lv, Dingshun;
Yuan, Xiao

Publication type:

Article