Results 231 to 240 of about 4,096,407 (285)

Physics‐Grounded Materials Artificial Intelligence for Reliable Materials Discovery

Advanced Functional Materials, EarlyView.
Physics‐Grounded Materials AI (PhysMat AI) integrates physical priors, descriptors, constraints, verification, and data infrastructure into a unified full‐stack framework, enabling reliable, interpretable, and autonomous AI‐driven materials discovery.
Yuhang Wang, Qian Wang, Seong‐Hoon Jang, Hao Li   +3 more
wiley   +1 more source

Fluorinated Pharmaceutical and Pesticide Photolysis: Investigating Reactivity and Identifying Fluorinated Products by Combining Computational Chemistry,¹⁹F NMR, and Mass Spectrometry. [PDF]

Environ Sci Technol
Bhat AP, Pomerantz WCK, Arnold WA.
europepmc   +1 more source

Session Computational Chemistry

CHIMIA
doaj  

Development and experimental validation of 3D QSAR models for the screening of thyroid peroxidase inhibitors using integrated methods of computational chemistry. [PDF]

Heliyon
Rudresh BB, Tater AK, Barot V, Patel N, Desai A, Mitra S, Deshpande A.   +6 more
europepmc   +1 more source

Computational chemistry

, 2019
van Eldik, Rudi, Puchta, Ralph
openaire   +1 more source

Utilizing high performance computing for chemistry: parallel computational chemistry

Physical Chemistry Chemical Physics, 2010
Parallel hardware has become readily available to the computational chemistry research community. This perspective will review the current state of parallel computational chemistry software utilizing high-performance parallel computing platforms. Hardware and software trends and their effect on quantum chemistry methodologies, algorithms, and software ...
Wibe A, de Jong, Eric, Bylaska, Niranjan, Govind, Curtis L, Janssen, Karol, Kowalski, Thomas, Müller, Ida M B, Nielsen, Hubertus J J, van Dam, Valera, Veryazov, Roland, Lindh   +9 more
openaire   +3 more sources

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Computational chemistry at Janssen

Journal of Computer-Aided Molecular Design, 2016
Computer-aided drug discovery activities at Janssen are carried out by scientists in the Computational Chemistry group of the Discovery Sciences organization. This perspective gives an overview of the organizational and operational structure, the science, internal and external collaborations, and the impact of the group on Drug Discovery at Janssen.
Herman van Vlijmen, Renee L. DesJarlais, Tara Mirzadegan   +2 more
openaire   +2 more sources

Computational Chemistry on Commodity-Type Computers

Journal of Chemical Information and Computer Sciences, 1998
A number of inexpensive computers were benchmarked with the ab initio program Gaussian 94, using both small standard test jobs and larger density functional (DFT) calculations. Several varieties of Pentium (x86) and Alpha CPU based systems were tested. Most of them were running under the open source code operating system Linux.
Marc C. Nicklaus, Robert W. Williams, Bruno Bienfait, Eric S. Billings, Milan Hodoscek   +4 more
openaire   +2 more sources

Handbook of Computational Chemistry

2017
Theory and Methodology.-Applications of computational methods to model systems.-Solid state materials and nanomaterials.- Biomolecules.
Leszczynski J., Kaczmarek-Kedziera A., Puzyn T., Shukla M.K., Papadopoulos, Manthos G., Reis, Heribert   +5 more
openaire   +2 more sources

Computational Methods in Computational Chemistry

Computational chemistry is a branch of chemistry that utilizes mathematical and computational methods to study the structure, properties, and reactivity of molecules. This paper discusses various calculation methods commonly used in computational chemistry, including molecular mechanics, semiempirical methods, ab initio methods, and density functional ...
Afif, Iffat Syafiqoh, Zainul, Rahadian, Nisariah, Zulfatul   +2 more
openaire   +1 more source