Pressure and surface tension of soild-liquid interface using Tarazona density functional theory by M. M., M. K.

Subjects: Get full text

Applications of density functional theory to iron-containing molecules of bioinorganic interest by Hirao, Hajime, Thellamurege, Nandun, Zhang, Xi

Subjects: Get full text
Get full text

Theoretical Modelling and Facile Synthesis of a Highly Active Boron-Doped Palladium Catalyst for the Oxygen Reduction Reaction by Vo Doan, Tat Thang, Wang, Jingbo, Poon, Kee Chun, Tan, Desmond Chun Long, Khezri, Bahareh, Webster, Richard David, Su, Haibin, Sato, Hirotaka

Subjects: Get full text
Get full text

Computational Study of Photodegradation Process and Conversion Products of the Antidepressant Citalopram in Water by Yifan Shen, Se Wang, Ying Lu, Kai Chen, Li Luo, Ce Hao

Subjects: Get full text

A Comparative Density Functional Theory and Density Functional Tight Binding Study of Phases of Nitrogen Including a High Energy Density Material N8 by Nicholas Capel, Devang Bharania, Sergei Manzhos

Subjects: “…density functional theory…”
Get full text

In Silico Pharmacokinetics, ADMET Study and Conceptual DFT Analysis of Two Plant Cyclopeptides Isolated From Rosaceae as a Computational Peptidology Approach by Norma Flores-Holguín, Juan Frau, Daniel Glossman-Mitnik

Subjects: Get full text

Rapid 3D roll-up of gas-phase planar gold clusters and affinity and alienation for Mg and Ge: A theoretical study of MgGeAun (n=1–12) clusters by Ben-Chao Zhu, Ping-Ji Deng, Jia Guo, Wen-Bin Kang, Lei Bao

Subjects: “…Density functional theory…”
Get full text

Magnetoelastic and Magnetoelectric Coupling in Two-Dimensional Nitride MXenes: A Density Functional Theory Study by Sukhito Teh, Horng-Tay Jeng

Subjects: “…density functional theory…”
Get full text

Theoretical Study of the NO Reduction Mechanism on Biochar Surfaces Modified by Li and Na Single Adsorption and OH Co-Adsorption by Qiong Su, Fang Ren, Mengmeng Lu, Jinqin Zhao, Xingchen Zhu, Tao Shen, Yan Shen, Yanbin Wang, Junxi Liang

Subjects: Get full text

Microscopic theory for nuclear fission dynamics by Jhilam Sadhukhan

Subjects: Get full text

Assessing Density-Functional Theory for Equation-Of-State by Per Söderlind, David A. Young

Subjects: “…density-functional theory…”
Get full text

The liquid-vapor interface of the restricted primitive model of ionic fluids from a density functional approach by S. Sokołowski, A. Patrykiejew, O. Pizio

Subjects: “…density functional…”
Get full text

Terahertz spectroscopy of 2,4,6-trinitrotoluene molecular solids from first principles by Ido Azuri, Anna Hirsch, Anthony M. Reilly, Alexandre Tkatchenko, Shai Kendler, Oded Hod, Leeor Kronik

Subjects: “…density functional theory…”
Get full text

Modification of the Cu/W Interface Cohesion by Segregation by Rishi Bodlos, Daniel Scheiber, Jürgen Spitaler, Lorenz Romaner

Subjects: Get full text

Adsorption of chain molecules in pores with crystalline walls: a density functional approach by K. Bucior, A. Patrykiejew, S. Sokołowski, O. Pizio

Subjects: “…density functional…”
Get full text

Stabilization of Black FAPbI3 Perovskite by Interaction with the Surface of the Polymorphic Phase α‐PbO by Carlos Echeverría‐Arrondo, Kunnummal Mangott Muhammed Salim, Sofia Masi, Iván Mora‐Seró

Subjects: “…density functional theory…”
Get full text

The Explosive Sensitivity on the Complex Formation of 3-Nitro-1,2,4-Triazol-5-One and Metal Ions Based on Density Functional Study by Saprizal Hadisaputra, Niko Prasetyo

Subjects: “…density functional theory…”
Get full text

A density functional study of the structure of tethered chains in a binary mixture by M. Borówko, T. Staszewski

Subjects: Get full text

Ultrafast vibrational wave packet dynamics of the aqueous guanine radical anion induced by photodetachment by Ling, Christine Chun Hui, Chan, Wei Xin, Siow, Jing Xuan, Loh, Zhi-Heng

Subjects: Get full text
Get full text

Challenges for density functional theory in simulating metal-metal singlet bonding: a case study of dimerized VO2 by Zhang, Yubo, Ke, Da, Wu, Junxiong, Zhang, Chutong, Hou, Lin, Lin, Baichen, Chen, Zuhuang, Perdew, John P., Sun, Jianwei

Subjects: Get full text