Best‐practice DFT protocols for basic molecular computational chemistry
Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …
[HTML][HTML] Strategies for the exploration of free energy landscapes: Unity in diversity and challenges ahead
F Pietrucci - Reviews in Physics, 2017 - Elsevier
Computer simulations play an important role in the study of transformation processes of
condensed matter, including phase transitions, chemical reactions, and conformational …
condensed matter, including phase transitions, chemical reactions, and conformational …
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
Metadynamics is a powerful algorithm that can be used both for reconstructing the free
energy and for accelerating rare events in systems described by complex Hamiltonians, at …
energy and for accelerating rare events in systems described by complex Hamiltonians, at …
Elucidating the bimodal acid− base behavior of the water− silica interface from first principles
K Leung, IMB Nielsen, LJ Criscenti - Journal of the American …, 2009 - ACS Publications
Understanding the acid− base behavior of silica surfaces is critical for many nanoscience
and bionano interface applications. Silanol groups (SiOH) on silica surfaces exhibit two …
and bionano interface applications. Silanol groups (SiOH) on silica surfaces exhibit two …
Proton solvation and transport in aqueous and biomolecular systems: Insights from computer simulations
The excess proton in aqueous media plays a pivotal role in many fundamental chemical (eg,
acid− base chemistry) and biological (eg, bioenergetics and enzyme catalysis) processes …
acid− base chemistry) and biological (eg, bioenergetics and enzyme catalysis) processes …
Brønsted basicity of the air–water interface
Differences in the extent of protonation of functional groups lying on either side of water–
hydrophobe interfaces are deemed essential to enzymatic catalysis, molecular recognition …
hydrophobe interfaces are deemed essential to enzymatic catalysis, molecular recognition …
Aqueous solutions: state of the art in ab initio molecular dynamics
The simulation of liquids by ab initio molecular dynamics (AIMD) has been a subject of
intense activity over the last two decades. The significant increase in computational …
intense activity over the last two decades. The significant increase in computational …
[КНИГА][B] Advanced computer simulation approaches for soft matter sciences III
The series Advances in Polymer Science presents critical reviews of the present and future
trends in polymer and biopolymer science including chemistry, physical chemistry, physics …
trends in polymer and biopolymer science including chemistry, physical chemistry, physics …
Transition path sampling and other advanced simulation techniques for rare events
Computer simulations of molecular processes such as nucleation in first-order phase
transitions or the folding of a protein are often complicated by widely disparate time scales …
transitions or the folding of a protein are often complicated by widely disparate time scales …
Study of chitosan/xanthan gum polyelectrolyte complexes formation, solid state and influence on ibuprofen release kinetics
A Ćirić, Đ Medarević, B Čalija, V Dobričić… - International journal of …, 2020 - Elsevier
This study investigated the combined influence of pH adjusting agent type (hydrochloric,
acetic or lactic acid) and initial pH value (3.6, 4.6, and 5.6) on formation of biocompatible …
acetic or lactic acid) and initial pH value (3.6, 4.6, and 5.6) on formation of biocompatible …