Search Results - "Wiley interdisciplinary reviews. Computational molecular science"

A review of molecular representation in the age of machine learning by Wigh, Daniel S., Goodman, Jonathan M., Lapkin, Alexei A.

“…Research in chemistry increasingly requires interdisciplinary work prompted by, among other things, advances in computing, machine learning, and artificial…”
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Quantum‐mechanical condensed matter simulations with CRYSTAL by Dovesi, Roberto, Erba, Alessandro, Orlando, Roberto, Zicovich‐Wilson, Claudio M., Civalleri, Bartolomeo, Maschio, Lorenzo, Rérat, Michel, Casassa, Silvia, Baima, Jacopo, Salustro, Simone, Kirtman, Bernard

“…The features of the publicly distributed CRYSTAL program for quantum‐mechanical condensed matter simulations are reviewed and the latest version of the code,…”
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Software Update: The ORCA Program System—Version 6.0 by Neese, Frank

“…ABSTRACT Version 6.0 of the ORCA quantum chemistry program suite was released in July 2024. ORCA 6.0 is a major turning point in the history of the program…”
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Software update: The ORCA program system—Version 5.0 by Neese, Frank

“…Version 5.0 of the ORCA quantum chemistry program suite was released in July 2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA…”
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Delocalization error: The greatest outstanding challenge in density‐functional theory by Bryenton, Kyle R., Adeleke, Adebayo A., Dale, Stephen G., Johnson, Erin R.

“…Every day, density‐functional theory (DFT) is routinely applied to computational modeling of molecules and materials with the expectation of high accuracy…”
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Gaussian accelerated molecular dynamics: Principles and applications by Wang, Jinan, Arantes, Pablo R., Bhattarai, Apurba, Hsu, Rohaine V., Pawnikar, Shristi, Huang, Yu‐ming M., Palermo, Giulia, Miao, Yinglong

“…Gaussian accelerated molecular dynamics (GaMD) is a robust computational method for simultaneous unconstrained enhanced sampling and free energy calculations…”
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Ab initio nonadiabatic molecular dynamics investigations on the excited carriers in condensed matter systems by Zheng, Qijing, Chu, Weibin, Zhao, Chuanyu, Zhang, Lili, Guo, Hongli, Wang, Yanan, Jiang, Xiang, Zhao, Jin

“…The ultrafast dynamics of photoexcited charge carriers in condensed matter systems play an important role in optoelectronics and solar energy conversion. Yet…”
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Using PyMOL as a platform for computational drug design by Yuan, Shuguang, Chan, H.C. Stephen, Hu, Zhenquan

“…PyMOL, a cross‐platform molecular graphics tool, has been widely used for three‐dimensional (3D) visualization of proteins, nucleic acids, small molecules,…”
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In silico toxicology: computational methods for the prediction of chemical toxicity by Raies, Arwa B., Bajic, Vladimir B.

“…Determining the toxicity of chemicals is necessary to identify their harmful effects on humans, animals, plants, or the environment. It is also one of the main…”
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Hydrogen bond design principles by Karas, Lucas J., Wu, Chia‐Hua, Das, Ranjita, Wu, Judy I‐Chia

“…Hydrogen bonding principles are at the core of supramolecular design. This overview features a discussion relating molecular structure to hydrogen bond…”
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Application advances of deep learning methods for de novo drug design and molecular dynamics simulation by Bai, Qifeng, Liu, Shuo, Tian, Yanan, Xu, Tingyang, Banegas‐Luna, Antonio Jesús, Pérez‐Sánchez, Horacio, Huang, Junzhou, Liu, Huanxiang, Yao, Xiaojun

“…De novo drug design is a stationary way to build novel ligands in the confined pocket of receptor by assembling the atoms or fragments, while molecular…”
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LASP: Fast global potential energy surface exploration by Huang, Si‐Da, Shang, Cheng, Kang, Pei‐Lin, Zhang, Xiao‐Jie, Liu, Zhi‐Pan

“…Here we introduce the LASP code, which is designed for large‐scale atomistic simulation of complex materials with neural network (NN) potential. The software…”
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cp2k: atomistic simulations of condensed matter systems by Hutter, Jürg, Iannuzzi, Marcella, Schiffmann, Florian, VandeVondele, Joost

“…cp2k has become a versatile open‐source tool for the simulation of complex systems on the nanometer scale. It allows for sampling and exploring potential…”
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Recent developments in symmetry‐adapted perturbation theory by Patkowski, Konrad

“…Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute accurate intermolecular interaction energies in terms of physical effects…”
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Machine intelligence for chemical reaction space by Schwaller, Philippe, Vaucher, Alain C., Laplaza, Ruben, Bunne, Charlotte, Krause, Andreas, Corminboeuf, Clemence, Laino, Teodoro

“…Discovering new reactions, optimizing their performance, and extending the synthetically accessible chemical space are critical drivers for major technological…”
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Modeling of the spectroscopy of core electrons with density functional theory by Besley, Nicholas A.

“…The availability of X‐ray light sources with increased resolution and intensity has provided a foundation for increasingly sophisticated experimental studies…”
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Generative models for molecular discovery: Recent advances and challenges by Bilodeau, Camille, Jin, Wengong, Jaakkola, Tommi, Barzilay, Regina, Jensen, Klavs F.

“…Development of new products often relies on the discovery of novel molecules. While conventional molecular design involves using human expertise to propose,…”
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Molecular electrostatic potential analysis: A powerful tool to interpret and predict chemical reactivity by Suresh, Cherumuttathu H., Remya, Geetha S., Anjalikrishna, Puthannur K.

“…The molecular electrostatic potential (MESP) V(r) data derived from a reliable quantum chemical method has been widely used for the interpretation and…”
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Software update: the ORCA program system, version 4.0 by Neese, Frank

“…This short update provides an overview of the capabilities that have been added to the ORCA electronic structure package (version 4.0) since publication of the…”
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Ab initio computations of molecular systems by the auxiliary‐field quantum Monte Carlo method by Motta, Mario, Zhang, Shiwei

“…The auxiliary‐field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time‐independent Schrödinger equation in atoms,…”
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