Theoretical and Computational Chemistry

Search within Theoretical and Computational Chemistry

Most Cited

Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC)

Benjamin Sanchez-Lengeling, Carlos Outeiral, Gabriel L. Guimaraes, Alan Aspuru-Guzik

9,785

Downloads

53 Citations

Latest Content

Theoretical and Computational Chemistry

Matrix of Orthogonalized Atomic Orbital Coefficients Representation for Radicals and Ions

Stiv Llenga, Ganna Gryn'ova

Downloads

Materials Chemistry

Hirshfeld atom refinement of metal-organic frameworks for accurate positioning of hydrogen atoms and disorder analysis

Yizhi Xu, Michał L. Chodkiewicz, Damian Trzybiński, Ivana Brekalo, Filip Topić, Krzysztof Wożniak, Mihails Arhangelskis

Downloads

Inorganic Chemistry

Nature of Interactions between Boron Clusters: Extended Delocalization and Retention of Aromaticity post Oxidation

SOHAIL HAMID DAR, Pattath D. Pancharatna, Musiri M. Balakrishnarajan

Downloads

Inorganic Chemistry

Selective Chemical Substitution in Intermetallic Compounds: DFT Study of Two Representative Cases: Cu5Zn3Sb2 and InPd2Cu

NILANJAN ROY, Sandip Kumar Kuila

Downloads

Physical Chemistry

Understanding Molecular Aggregation of Ligand-protected Atomically-Precise Metal Nanoclusters

Vikas Tiwari, Dr. Tarak Karmakar

Downloads

Inorganic Chemistry

Understanding Formation of the InPd3 Polymorphs: A DFT Study

NILANJAN ROY

Downloads

Theoretical and Computational Chemistry

On the short and long phosphorescence lifetimes of aromatic carbonyls

Saikat Mukherjee, Moumita Kar, Mansi Bhati, Xing Gao, Mario Barbatti

Downloads

Inorganic Chemistry

Comments on the Matters Arising article “Does φ-Aromaticity exist in prismatic {Bi6}-based clusters?”

Benjamin Peerless, Andreas Schmidt, Yannick Franzke, Stefanie Dehnen

Downloads

Biological and Medicinal Chemistry

Novel Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web-Tool for Triaging Compounds with Undesired PK Profiles

Marielle Rath, James Wellnitz, Holli-Joi Martin, Cleber Melo-Filho, Joshua Hochuli, Guilherme Martins da Silva, Jon-Michael Beasley, Travis Maxfield, Zoe Sessions, Konstantin Popov, Alexey Zakharov, Artem Cherkasov, Vinicius Alves, Eugene Muratov, Alexander Tropsha

Downloads

Theoretical and Computational Chemistry

DrugEx: Deep Learning Models and Tools for Exploration of Drug-like Chemical Space

Martin Sicho, Sohvi Luukkonen, Helle W. van den Maagdenberg, Linde Schoenmaker, Olivier J.M. Béquignon, Gerard J.P. van Westen

239

Downloads

Theoretical and Computational Chemistry

Unraveling the Nature of Pressure-Induced Phases of MAPbBr3 by ab initio Molecular Dynamics

Sayan Maity, Suraj Verma, Lavanya M. Ramaniah, Varadharajan Srinivasan

229

Downloads

Materials Chemistry

SLI-GNN: A Self-Learning-Input Graph Neural Network for Predicting Crystal and Molecular Properties

Zhihao Dong, Jie Feng, Yujin Ji, Youyong Li

Downloads

Theoretical and Computational Chemistry

Most Read

Separation of Enantiomers through Local Vorticity: A Screw Model Mechanism

Most Cited

Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC)

Latest Content expand_less Latest Content

Matrix of Orthogonalized Atomic Orbital Coefficients Representation for Radicals and Ions

Hirshfeld atom refinement of metal-organic frameworks for accurate positioning of hydrogen atoms and disorder analysis

Nature of Interactions between Boron Clusters: Extended Delocalization and Retention of Aromaticity post Oxidation

Selective Chemical Substitution in Intermetallic Compounds: DFT Study of Two Representative Cases: Cu5Zn3Sb2 and InPd2Cu

Understanding Molecular Aggregation of Ligand-protected Atomically-Precise Metal Nanoclusters

Understanding Formation of the InPd3 Polymorphs: A DFT Study

On the short and long phosphorescence lifetimes of aromatic carbonyls

Comments on the Matters Arising article “Does φ-Aromaticity exist in prismatic {Bi6}-based clusters?”

Novel Pharmacokinetics Profiler (PhaKinPro): Model Development, Validation, and Implementation as a Web-Tool for Triaging Compounds with Undesired PK Profiles

DrugEx: Deep Learning Models and Tools for Exploration of Drug-like Chemical Space

Unraveling the Nature of Pressure-Induced Phases of MAPbBr3 by ab initio Molecular Dynamics

SLI-GNN: A Self-Learning-Input Graph Neural Network for Predicting Crystal and Molecular Properties

Latest Content