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2004, ISBN 044451645X, ix, 149
This book is a beginners introduction to chemical thermodynamics for engineers. In the textbook efforts have been made to visualize as clearly as possible the... 
Irreversible processes | Thermochemistry | Exergy | Chemistry | Thermodynamics
Book
Physical Review B - Condensed Matter and Materials Physics, ISSN 1098-0121, 05/2013, Volume 87, Issue 18
We review some recently published methods to represent atomic neighborhood environments, and analyze their relative merits in terms of their faithfulness and... 
SPACE | PHYSICS, CONDENSED MATTER | LEAST-SQUARES METHODS | PHYSICS, APPLIED | MODELS | MATERIALS SCIENCE, MULTIDISCIPLINARY | POTENTIAL-ENERGY SURFACES | WATER | LIQUIDS
Journal Article
Journal of the American Chemical Society, ISSN 0002-7863, 03/2017, Volume 139, Issue 10, pp. 3570 - 3590
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 07/2018, Volume 39, Issue 20, pp. 1498 - 1507
Global exploration of equilibrium structures and interconversion pathways on the quantum chemical potential energy surface (PES) is performed for (H2CO)n (n =... 
transition structure | non‐covalent interaction | molecular cluster | intermolecular interaction | non-covalent interaction
Journal Article
Science, ISSN 0036-8075, 9/2011, Volume 333, Issue 6047, pp. 1292 - 1296
Ionic flux mediates essential physiological and behavioral functions in defined cell populations. Cell type—specific activators of diverse ionic conductances... 
Brain | Receptors | Neurons | Drug interactions | REPORTS | Ligands | Ion channels | Pharmacology | Benzamides | Cholinergic receptors | Behavioral neuroscience | ACETYLCHOLINE-RECEPTORS | DESIGN | DOMAIN | PROTEIN | NEURONAL NICOTINIC RECEPTOR | DESENSITIZATION | MULTIDISCIPLINARY SCIENCES | IN-VIVO | LOOP | MUTATIONS | IDENTIFICATION | Stereoisomerism | Humans | Benzamides - metabolism | Brain - physiology | Recombinant Fusion Proteins - metabolism | Bridged Bicyclo Compounds - chemistry | Receptors, Nicotinic - chemistry | HEK293 Cells | Neurons - physiology | Protein Engineering | Female | Benzamides - pharmacology | Receptors, Glycine - metabolism | Ligand-Gated Ion Channels - metabolism | Benzamides - chemistry | Protein Structure, Tertiary | Brain - cytology | Receptors, Nicotinic - metabolism | Receptors, Serotonin, 5-HT3 - genetics | Bridged Bicyclo Compounds - pharmacology | Ligand-Gated Ion Channels - chemistry | Mice, Inbred C57BL | Quinuclidines - pharmacology | Feeding Behavior | Recombinant Fusion Proteins - chemistry | Patch-Clamp Techniques | Animals | Membrane Potentials | Mutagenesis | Small Molecule Libraries | Bridged Bicyclo Compounds - metabolism | Ligand-Gated Ion Channels - genetics | Receptors, Serotonin, 5-HT3 - metabolism | Protein Binding | Mice | Quinuclidines - chemistry | Ion Channel Gating | Quinuclidines - metabolism | Receptors, Glycine - genetics | Receptors, Nicotinic - genetics | alpha7 Nicotinic Acetylcholine Receptor | Physiological aspects | Usage | Genetic engineering | Research | Animal behavior | Ligands (Biochemistry) | Ions | Cellular biology | Chemical engineering
Journal Article
2012, Oxford graduate texts, ISBN 0199203865, vii, 378
This book deals with a central topic at the interface of chemistry and physics - the understanding of how the transformation of matter takes place at the... 
Molecular dynamics | Chemical reaction, Conditions and laws of | Physics
Book
Angewandte Chemie International Edition, ISSN 1433-7851, 04/2016, Volume 55, Issue 17, pp. 5235 - 5237
The ab initio prediction of reaction rate constants for systems with hundreds of atoms with an accuracy that is comparable to experiment is a challenge for... 
ab initio calculations | zeolites | anharmonic vibrations | transition states | free energy calculations | Density functionals | Methylation | Zeolites | Force and energy | Communications | Communication
Journal Article
The Journal of Physical Chemistry C, ISSN 1932-7447, 03/2008, Volume 112, Issue 11, pp. 4195 - 4204
Using density functional theory, we have studied the interactions between pyridine (Py) and coinage metals (silver, copper, and gold) as well as the transition... 
VIBRATIONAL-MODES | MOLECULAR CALCULATIONS | EFFECTIVE CORE POTENTIALS | MATERIALS SCIENCE, MULTIDISCIPLINARY | CHARGE-TRANSFER STATES | CHEMISTRY, PHYSICAL | NANOSCIENCE & NANOTECHNOLOGY | GENERALIZED GRADIENT APPROXIMATION | SCATTERING CROSS-SECTION | BONDING INTERACTION | RAMAN-SCATTERING | TRANSITION-METAL | DENSITY-FUNCTIONAL THEORY
Journal Article