Subjects -> CHEMISTRY (Total: 928 journals)
    - ANALYTICAL CHEMISTRY (59 journals)
    - CHEMISTRY (661 journals)
    - CRYSTALLOGRAPHY (23 journals)
    - ELECTROCHEMISTRY (28 journals)
    - INORGANIC CHEMISTRY (45 journals)
    - ORGANIC CHEMISTRY (47 journals)
    - PHYSICAL CHEMISTRY (65 journals)

CHEMISTRY (661 journals)            First | 1 2 3 4     

Showing 601 - 735 of 735 Journals sorted alphabetically
Scientific Reports     Open Access   (Followers: 85)
Sensors and Actuators B: Chemical     Hybrid Journal   (Followers: 18)
Sensors and Actuators Reports     Open Access   (Followers: 5)
Separation & Purification Reviews     Hybrid Journal   (Followers: 7)
Separation Science and Technology     Hybrid Journal   (Followers: 12)
Separations     Open Access   (Followers: 5)
Silicon Chemistry     Hybrid Journal   (Followers: 1)
Small Methods     Hybrid Journal   (Followers: 1)
Small Science     Open Access  
Small Structures     Hybrid Journal   (Followers: 1)
Smart Materials Research     Open Access   (Followers: 7)
SmartMat     Open Access  
Soft     Open Access  
Soft Nanoscience Letters     Open Access   (Followers: 1)
Solar RRL     Hybrid Journal  
Solid State Communications     Hybrid Journal   (Followers: 7)
Solid State Nuclear Magnetic Resonance     Hybrid Journal   (Followers: 3)
Solid State Sciences     Hybrid Journal   (Followers: 9)
Solvent Extraction and Ion Exchange     Hybrid Journal   (Followers: 7)
SPE Polymers     Open Access  
Spectral Analysis Review     Open Access  
Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy     Hybrid Journal   (Followers: 15)
Spectrochimica Acta Part B: Atomic Spectroscopy     Hybrid Journal   (Followers: 17)
Spectroscopy and Spectral Analysis     Full-text available via subscription   (Followers: 1)
Starch / Staerke     Hybrid Journal   (Followers: 3)
Steel Research International     Hybrid Journal   (Followers: 22)
Structural Chemistry     Hybrid Journal   (Followers: 1)
Substantia     Open Access  
Supramolecular Chemistry     Hybrid Journal   (Followers: 5)
Supramolecular Materials     Full-text available via subscription   (Followers: 2)
Surface and Coatings Technology     Hybrid Journal   (Followers: 32)
Surface Science     Hybrid Journal   (Followers: 21)
Surface Science Reports     Full-text available via subscription   (Followers: 13)
Surfaces     Open Access   (Followers: 2)
Surfaces and Interfaces     Hybrid Journal   (Followers: 1)
Sustainable Chemical Processes     Open Access   (Followers: 3)
Sustainable Chemistry and Pharmacy     Full-text available via subscription   (Followers: 1)
Synfacts     Hybrid Journal   (Followers: 5)
Synlett     Hybrid Journal   (Followers: 47)
Synthesis     Hybrid Journal   (Followers: 56)
Talanta     Hybrid Journal   (Followers: 10)
Talanta Open     Full-text available via subscription   (Followers: 2)
Tecnología Química     Open Access  
Telematics and Informatics Reports     Full-text available via subscription   (Followers: 2)
Tenside Surfactants Detergents     Full-text available via subscription   (Followers: 2)
Tetrahedron     Hybrid Journal   (Followers: 80)
Tetrahedron Chem     Full-text available via subscription   (Followers: 2)
Tetrahedron Letters     Hybrid Journal   (Followers: 88)
The Alkaloids: Chemistry and Biology     Full-text available via subscription   (Followers: 1)
The All Results Journals : Chem     Open Access  
The Canadian Journal of Chemical Engineering     Hybrid Journal   (Followers: 5)
The Enzymes     Full-text available via subscription   (Followers: 2)
The Protein Journal     Hybrid Journal   (Followers: 5)
Theoretical and Experimental Chemistry     Hybrid Journal  
Theoretical Chemistry Accounts     Hybrid Journal   (Followers: 6)
Thermochimica Acta     Hybrid Journal   (Followers: 18)
Tip Revista Especializada en Ciencias Quimico-Biologicas     Open Access  
Topics in Current Chemistry     Hybrid Journal  
Toxicology International     Full-text available via subscription   (Followers: 5)
Toxicology Research     Partially Free   (Followers: 8)
Transition Metal Chemistry     Hybrid Journal   (Followers: 6)
Trends in Chemistry     Hybrid Journal  
Turkish Computational and Theoretical Chemistry     Open Access  
Ultrasonics Sonochemistry     Hybrid Journal   (Followers: 2)
Universal Journal of Chemistry     Open Access   (Followers: 1)
Vietnam Journal of Chemistry     Hybrid Journal  
Western Undergraduate Research Journal : Health and Natural Sciences     Open Access  
Wiley Interdisciplinary Reviews : Computational Molecular Science     Hybrid Journal   (Followers: 4)
World Journal of Chemical Education     Open Access   (Followers: 2)
X-Ray Spectrometry     Hybrid Journal   (Followers: 4)

  First | 1 2 3 4     

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Journal Cover
Wiley Interdisciplinary Reviews : Computational Molecular Science
Journal Prestige (SJR): 5.698
Citation Impact (citeScore): 14
Number of Followers: 4  
 
  Hybrid Journal Hybrid journal (It can contain Open Access articles)
ISSN (Print) 1759-0876 - ISSN (Online) 1759-0884
Published by John Wiley and Sons Homepage  [1763 journals]
  • Issue Information

    • Free pre-print version: Loading...

      Abstract: WIREs Computational Molecular Science, Volume 12, Issue 2, March/April 2022.
      PubDate: 2022-03-10T12:47:15-08:00
      DOI: 10.1002/wcms.1549
      Issue No: Vol. 12, No. 2 (2022)
       
  • CORRIGENDUM

    • Free pre-print version: Loading...

      Abstract: WIREs Computational Molecular Science, Volume 12, Issue 2, March/April 2022.
      PubDate: 2022-03-10T12:47:15-08:00
      DOI: 10.1002/wcms.1596
      Issue No: Vol. 12, No. 2 (2022)
       
  • Cover Image, Volume 12, Issue 2

    • Free pre-print version: Loading...

      Authors: Rajiv K. Kar; Anne‐Frances Miller, Maria‐Andrea Mroginski
      Abstract: WIREs Computational Molecular Science, Volume 12, Issue 2, March/April 2022.
      PubDate: 2022-03-10T12:47:15-08:00
      DOI: 10.1002/wcms.1613
      Issue No: Vol. 12, No. 2 (2022)
       
  • Machine learning solutions for predicting protein–protein
           interactions

    • Free pre-print version: Loading...

      Authors: Rita Casadio; Pier Luigi Martelli, Castrense Savojardo
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-03-29T07:18:48-07:00
      DOI: 10.1002/wcms.1618
       
  • Free and open source software for computational chemistry education

    • Free pre-print version: Loading...

      Authors: Susi Lehtola; Antti J. Karttunen
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-03-23T05:58:31-07:00
      DOI: 10.1002/wcms.1610
       
  • Diffusion Monte Carlo approaches for studying nuclear quantum effects in
           fluxional molecules

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      Authors: Ryan J. DiRisio; Jacob M. Finney, Anne B. McCoy
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-03-22T09:36:14-07:00
      DOI: 10.1002/wcms.1615
       
  • Time‐dependent density matrix renormalization group method for quantum
           dynamics in complex systems

    • Free pre-print version: Loading...

      Authors: Jiajun Ren; Weitang Li, Tong Jiang, Yuanheng Wang, Zhigang Shuai
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-03-21T09:17:00-07:00
      DOI: 10.1002/wcms.1614
       
  • Catalyst design within asymmetric organocatalysis

    • Free pre-print version: Loading...

      Authors: Iñigo Iribarren; Marianne Rica Garcia, Cristina Trujillo
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-03-18T07:24:01-07:00
      DOI: 10.1002/wcms.1616
       
  • Structure–function relationship of long noncoding RNAs: Advances and
           challenges

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      Authors: Imliyangla Longkumer; Seema Mishra
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-03-16T01:38:53-07:00
      DOI: 10.1002/wcms.1609
       
  • Power of stochastic kinetic models: From biological signaling and
           

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      Authors: Hamid Teimouri; Anatoly B. Kolomeisky
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-03-15T10:24:06-07:00
      DOI: 10.1002/wcms.1612
       
  • Beyond energetic and scalar measures: Next generation quantum theory of
           atoms in molecules

    • Free pre-print version: Loading...

      Authors: Steven R. Kirk; Samantha Jenkins
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-03-13T11:59:51-07:00
      DOI: 10.1002/wcms.1611
       
  • Software update: The ORCA program system—Version 5.0

    • Free pre-print version: Loading...

      Authors: Frank Neese
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-03-07T11:23:52-08:00
      DOI: 10.1002/wcms.1606
       
  • Machine intelligence for chemical reaction space

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      Authors: Philippe Schwaller; Alain C. Vaucher, Ruben Laplaza, Charlotte Bunne, Andreas Krause, Clemence Corminboeuf, Teodoro Laino
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-03-07T11:05:08-08:00
      DOI: 10.1002/wcms.1604
       
  • From quantum‐derived principles underlying cysteine reactivity to
           combating the COVID‐19 pandemic

    • Free pre-print version: Loading...

      Authors: Karine Mazmanian; Ting Chen, Karen Sargsyan, Carmay Lim
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-03-05T03:14:17-08:00
      DOI: 10.1002/wcms.1607
       
  • Generative models for molecular discovery: Recent advances and challenges

    • Free pre-print version: Loading...

      Authors: Camille Bilodeau; Wengong Jin, Tommi Jaakkola, Regina Barzilay, Klavs F. Jensen
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-03-05T03:08:07-08:00
      DOI: 10.1002/wcms.1608
       
  • Vibrational spectroscopy by means of first‐principles molecular
           dynamics simulations

    • Free pre-print version: Loading...

      Authors: Edward Ditler; Sandra Luber
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-03-01T12:50:15-08:00
      DOI: 10.1002/wcms.1605
       
  • A review of molecular representation in the age of machine learning

    • Free pre-print version: Loading...

      Authors: Daniel S. Wigh; Jonathan M. Goodman, Alexei A. Lapkin
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-02-18T09:38:47-08:00
      DOI: 10.1002/wcms.1603
       
  • Using machine‐learning‐driven approaches to boost
           hot‐spot's knowledge

    • Free pre-print version: Loading...

      Authors: Nícia Rosário‐Ferreira; Alexandre M. J. J. Bonvin, Irina S. Moreira
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-02-09T12:03:59-08:00
      DOI: 10.1002/wcms.1602
       
  • Deep learning for drug repurposing: Methods, databases, and applications

    • Free pre-print version: Loading...

      Authors: Xiaoqin Pan; Xuan Lin, Dongsheng Cao, Xiangxiang Zeng, Philip S. Yu, Lifang He, Ruth Nussinov, Feixiong Cheng
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-02-08T09:19:00-08:00
      DOI: 10.1002/wcms.1597
       
  • Molecular electrostatic potential analysis: A powerful tool to interpret
           and predict chemical reactivity

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      Authors: Cherumuttathu H. Suresh; Geetha S. Remya, Puthannur K. Anjalikrishna
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-02-06T11:07:35-08:00
      DOI: 10.1002/wcms.1601
       
  • A journey toward the heaven of chemical fidelity of intermolecular force
           fields

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      Authors: Anto James; Chris John, Ajay Melekamburath, Megha Rajeevan, Rotti Srinivasamurthy Swathi
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-01-26T06:32:12-08:00
      DOI: 10.1002/wcms.1599
       
  • libwfa: Wavefunction analysis tools for excited and open‐shell
           electronic states

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      Authors: Felix Plasser; Anna I. Krylov, Andreas Dreuw
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-01-12T10:15:01-08:00
      DOI: 10.1002/wcms.1595
       
  • Simulation of deep eutectic solvents: Progress to promises

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      Authors: Caroline Velez; Orlando Acevedo
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2022-01-11T04:38:57-08:00
      DOI: 10.1002/wcms.1598
       
  • Machine learning activation energies of chemical reactions

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      Authors: Toby Lewis‐Atwell; Piers A. Townsend, Matthew N. Grayson
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-12-30T07:40:06-08:00
      DOI: 10.1002/wcms.1593
       
  • The hierarchy of Davydov's Ansätze and its applications

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      Authors: Yang Zhao; Kewei Sun, Lipeng Chen, Maxim Gelin
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-12-27T12:57:24-08:00
      DOI: 10.1002/wcms.1589
       
  • Wielding the power of interactive molecular simulations

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      Authors: André Lanrezac; Nicolas Férey, Marc Baaden
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-12-14T09:45:39-08:00
      DOI: 10.1002/wcms.1594
       
  • Multiscale computations and artificial intelligent models of
           electrochemical performance in Li‐ion battery materials

    • Free pre-print version: Loading...

      Authors: Wujie Qiu; Youwei Wang, Jianjun Liu
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-12-10T04:10:50-08:00
      DOI: 10.1002/wcms.1592
       
  • Emerging quantum computing algorithms for quantum chemistry

    • Free pre-print version: Loading...

      Authors: Mario Motta; Julia E. Rice
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-12-08T10:12:33-08:00
      DOI: 10.1002/wcms.1580
       
  • Computational mechanistic study in organometallic catalysis: Why
           prediction is still a challenge

    • Free pre-print version: Loading...

      Authors: Natalie Fey; Jason M. Lynam
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-11-23T04:55:33-08:00
      DOI: 10.1002/wcms.1590
       
  • Structures and electronic properties of functional molecules on metal
           substrates: From single molecule to self‐assemblies

    • Free pre-print version: Loading...

      Authors: Lei Tao; Yu‐yang Zhang, Shixuan Du
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-11-23T04:39:20-08:00
      DOI: 10.1002/wcms.1591
       
  • The repetitive local sampling and the local distribution theory

    • Free pre-print version: Loading...

      Authors: Pu Tian
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-11-09T08:19:00-08:00
      DOI: 10.1002/wcms.1588
       
  • Insights into structure of metal nanomaterials in reactive environments

    • Free pre-print version: Loading...

      Authors: Yu Han; Xinyi Duan, Beien Zhu, Yi Gao
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-10-30T03:17:34-07:00
      DOI: 10.1002/wcms.1587
       
  • The hindered rotor theory: A review

    • Free pre-print version: Loading...

      Authors: Eugenia Dzib; Gabriel Merino
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-10-27T10:51:46-07:00
      DOI: 10.1002/wcms.1583
       
  • Meta‐analysis of uniform scaling factors for harmonic frequency
           calculations

    • Free pre-print version: Loading...

      Authors: Juan C. Zapata Trujillo; Laura K. McKemmish
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-10-23T01:33:07-07:00
      DOI: 10.1002/wcms.1584
       
  • Along the allostery stream: Recent advances in computational methods for
           allosteric drug discovery

    • Free pre-print version: Loading...

      Authors: Duan Ni; Zongtao Chai, Ying Wang, Mingyu Li, Zhengtian Yu, Yaqin Liu, Shaoyong Lu, Jian Zhang
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-10-21T12:49:54-07:00
      DOI: 10.1002/wcms.1585
       
  • Superconducting ternary hydrides under high pressure

    • Free pre-print version: Loading...

      Authors: Xiaohua Zhang; Yaping Zhao, Guochun Yang
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-10-19T10:15:51-07:00
      DOI: 10.1002/wcms.1582
       
  • A unified molecular‐wide and electron density based concept of
           chemical bonding

    • Free pre-print version: Loading...

      Authors: Ignacy Cukrowski
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-10-15T12:54:30-07:00
      DOI: 10.1002/wcms.1579
       
  • Application advances of deep learning methods for de novo drug design and
           molecular dynamics simulation

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      Authors: Qifeng Bai; Shuo Liu, Yanan Tian, Tingyang Xu, Antonio Jesús Banegas‐Luna, Horacio Pérez‐Sánchez, Junzhou Huang, Huanxiang Liu, Xiaojun Yao
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-10-14T03:48:44-07:00
      DOI: 10.1002/wcms.1581
       
  • Structure and dynamics of electronically excited molecular systems

    • Free pre-print version: Loading...

      Authors: Susanta Mahapatra
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-10-10T06:50:48-07:00
      DOI: 10.1002/wcms.1576
       
  • How to strike a conformational balance in protein force fields for
           molecular dynamics simulations'

    • Free pre-print version: Loading...

      Authors: Wei Kang; Fan Jiang, Yun‐Dong Wu
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-10-05T09:55:22-07:00
      DOI: 10.1002/wcms.1578
       
  • Density functional theory calculations of large systems: Interplay between
           fragments, observables, and computational complexity

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      Authors: William Dawson; Augustin Degomme, Martina Stella, Takahito Nakajima, Laura E. Ratcliff, Luigi Genovese
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-10-04T09:54:15-07:00
      DOI: 10.1002/wcms.1574
       
  • Algorithm advances and applications of time‐dependent first‐principles
           simulations for ultrafast dynamics

    • Free pre-print version: Loading...

      Authors: Wen‐Hao Liu; Zhi Wang, Zhang‐Hui Chen, Jun‐Wei Luo, Shu‐Shen Li, Lin‐Wang Wang
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-10-01T06:24:36-07:00
      DOI: 10.1002/wcms.1577
       
  • Deciphering the mechanical properties of B‐DNA duplex

    • Free pre-print version: Loading...

      Authors: Hana Dohnalová; Filip Lankaš
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-09-27T07:43:00-07:00
      DOI: 10.1002/wcms.1575
       
  • Mechanisms, challenges, and opportunities of dual
           Ni/photoredox‐catalyzed C(sp2)–C(sp3) cross‐couplings

    • Free pre-print version: Loading...

      Authors: Mingbin Yuan; Osvaldo Gutierrez
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-09-21T09:35:45-07:00
      DOI: 10.1002/wcms.1573
       
  • Moving in the mesoscale: Understanding the mechanics of cytoskeletal
           molecular motors by combining mesoscale simulations with imaging

    • Free pre-print version: Loading...

      Authors: Molly S. C. Gravett; Ryan C. Cocking, Alistair P. Curd, Oliver Harlen, Joanna Leng, Stephen P. Muench, Michelle Peckham, Daniel J. Read, Jarvellis F. Rogers, Robert C. Welch, Sarah A. Harris
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-08-21T01:21:12-07:00
      DOI: 10.1002/wcms.1570
       
  • The CL&Pol polarizable force field for the simulation of ionic liquids
           and eutectic solvents

    • Free pre-print version: Loading...

      Authors: Kateryna Goloviznina; Zheng Gong, Agilio A. H. Padua
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-08-17T02:45:56-07:00
      DOI: 10.1002/wcms.1572
       
  • RNA–ligand molecular docking: Advances and challenges

    • Free pre-print version: Loading...

      Authors: Yuanzhe Zhou; Yangwei Jiang, Shi‐Jie Chen
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-08-16T10:11:49-07:00
      DOI: 10.1002/wcms.1571
       
  • Range‐separated multiconfigurational density functional theory
           methods

    • Free pre-print version: Loading...

      Authors: Katarzyna Pernal; Michał Hapka
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-08-13T12:00:00-07:00
      DOI: 10.1002/wcms.1566
       
  • Machine learning in drug design: Use of artificial intelligence to explore
           the chemical structure–biological activity relationship

    • Free pre-print version: Loading...

      Authors: Maciej Staszak; Katarzyna Staszak, Karolina Wieszczycka, Anna Bajek, Krzysztof Roszkowski, Bartosz Tylkowski
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-08-06T11:17:27-07:00
      DOI: 10.1002/wcms.1568
       
  • Featurization strategies for protein–ligand interactions and their
           applications in scoring function development

    • Free pre-print version: Loading...

      Authors: Guoli Xiong; Chao Shen, Ziyi Yang, Dejun Jiang, Shao Liu, Aiping Lu, Xiang Chen, Tingjun Hou, Dongsheng Cao
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-08-03T12:57:48-07:00
      DOI: 10.1002/wcms.1567
       
  • Learning molecular potentials with neural networks

    • Free pre-print version: Loading...

      Authors: Hatice Gokcan; Olexandr Isayev
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-07-27T10:48:04-07:00
      DOI: 10.1002/wcms.1564
       
  • The role of metal ions in G protein‐coupled receptor signalling and
           drug discovery

    • Free pre-print version: Loading...

      Authors: Rongfeng Zou; Xueying Wang, Shu Li, H. C. Stephen Chan, Horst Vogel, Shuguang Yuan
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-07-26T04:54:20-07:00
      DOI: 10.1002/wcms.1565
       
  • The ezSpectra suite: An easy‐to‐use toolkit for spectroscopy
           modeling

    • Free pre-print version: Loading...

      Authors: Samer Gozem; Anna I. Krylov
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-05-31T12:00:00-07:00
      DOI: 10.1002/wcms.1546
       
  • Structure based virtual screening: Fast and slow

    • Free pre-print version: Loading...

      Authors: Alejandro Varela‐Rial; Maciej Majewski, Gianni De Fabritiis
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-05-16T12:00:00-07:00
      DOI: 10.1002/wcms.1544
       
  • Artificial intelligence advances for de novo molecular structure modeling
           in cryo‐electron microscopy

    • Free pre-print version: Loading...

      Authors: Dong Si; Andrew Nakamura, Runbang Tang, Haowen Guan, Jie Hou, Ammaar Firozi, Renzhi Cao, Kyle Hippe, Minglei Zhao
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-05-15T12:00:00-07:00
      DOI: 10.1002/wcms.1542
       
  • Computational design of two‐dimensional magnetic materials

    • Free pre-print version: Loading...

      Authors: Naihua Miao; Zhimei Sun
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-05-15T12:00:00-07:00
      DOI: 10.1002/wcms.1545
       
  • Understanding flavin electronic structure and spectra

    • Free pre-print version: Loading...

      Authors: Rajiv K. Kar; Anne‐Frances Miller, Maria‐Andrea Mroginski
      Abstract: WIREs Computational Molecular Science, EarlyView.
      PubDate: 2021-05-11T12:00:00-07:00
      DOI: 10.1002/wcms.1541
       
 
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