Quantifying the influence of dispersion interactions on the elastic properties of crystalline cellulose

Hydrophobic catalysis and a potential biological role of DNA unstacking induced by environment effects

(2019) Bobo Feng et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

How the H-Bond Layout Determines Mechanical Properties of Crystalline Amino Acid Hydrogen Maleates

(2018) Yury V. Matveychuk et al.   CRYSTAL GROWTH & DESIGN

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Molecular interactions in nanocellulose assembly

(2017) Yoshiharu Nishiyama   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

Recent advances in regenerated cellulose materials

(2016) Sen Wang et al.   PROGRESS IN POLYMER SCIENCE

Unusually Large Young’s Moduli of Amino Acid Molecular Crystals

(2015) Ido Azuri et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Molecular deformation mechanisms in cellulose allomorphs and the role of hydrogen bonds

(2015) Cyrus Djahedi et al.   CARBOHYDRATE POLYMERS

Alternative hydrogen bond models of cellulose II and IIII based on molecular force-fields and density functional theory

(2015) Pan Chen et al.   CELLULOSE

What Sustains the Unnatural Base Pairs (UBPs) with No Hydrogen Bonds

(2015) Sk Jahiruddin et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Anisotropy and temperature dependence of structural, thermodynamic, and elastic properties of crystalline cellulose Iβ: a first-principles investigation

(2014) Fernando L Dri et al.   MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING

Anisotropy of the elastic properties of crystalline cellulose Iβ from first principles density functional theory with Van der Waals interactions

(2013) Fernando L. Dri et al.   CELLULOSE

ElaStic: A tool for calculating second-order elastic constants from first principles

(2013) Rostam Golesorkhtabar et al.   COMPUTER PHYSICS COMMUNICATIONS

Why Are Diphenylalanine-Based Peptide Nanostructures so Rigid? Insights from First Principles Calculations

(2013) Ido Azuri et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Deformation of cellulose nanocrystals: entropy, internal energy and temperature dependence

(2012) Jakob Wohlert et al.   CELLULOSE

About the structure of cellulose: debating the Lindman hypothesis

(2012) Wolfgang G. Glasser et al.   CELLULOSE

Rationalizing cellulose (in)solubility: reviewing basic physicochemical aspects and role of hydrophobic interactions

(2012) Bruno Medronho et al.   CELLULOSE

PASCal: a principal axis strain calculator for thermal expansion and compressibility determination

(2012) Matthew J. Cliffe et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Charge-transfer and the hydrogen bond: Spectroscopic and structural implications from electronic structure calculations

(2011) Eloy Ramos-Cordoba et al.   FARADAY DISCUSSIONS

Ab Initio Study of Structure and Interconversion of Native Cellulose Phases

(2011) Tomáš Bučko et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the Role of London Dispersion Forces in Biomolecular Structure Determination

(2011) Michal Kolář et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Simulation studies of the insolubility of cellulose

(2010) Malin Bergenstråhle et al.   CARBOHYDRATE RESEARCH

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Neutron Crystallography, Molecular Dynamics, and Quantum Mechanics Studies of the Nature of Hydrogen Bonding in Cellulose Iβ

(2008) Yoshiharu Nishiyama et al.   BIOMACROMOLECULES

Double-Helical → Ladder Structural Transition in the B-DNA is Induced by a Loss of Dispersion Energy

(2008) Jiří Černý et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY