X
Search Filters
Format Format
Format Format
X
Sort by Item Count (A-Z)
Filter by Count
Journal Article (17200) 17200
Publication (2451) 2451
Book Chapter (247) 247
Conference Proceeding (170) 170
Book Review (42) 42
Dissertation (27) 27
Reference (21) 21
Magazine Article (16) 16
Paper (11) 11
Book / eBook (9) 9
Newspaper Article (9) 9
Data Set (6) 6
Government Document (3) 3
Streaming Video (2) 2
Trade Publication Article (1) 1
Web Resource (1) 1
more...
Subjects Subjects
Subjects Subjects
X
Sort by Item Count (A-Z)
Filter by Count
free energy (7066) 7066
thermodynamics (4630) 4630
index medicus (4550) 4550
free-energy (3844) 3844
chemistry, physical (3241) 3241
analysis (2583) 2583
computer simulation (2373) 2373
proteins (2146) 2146
chemistry, multidisciplinary (2088) 2088
biochemistry & molecular biology (2065) 2065
molecular dynamics (2060) 2060
physics, atomic, molecular & chemical (2029) 2029
chemistry (2002) 2002
biophysics (1912) 1912
models, molecular (1843) 1843
kinetics (1558) 1558
multidisciplinary sciences (1558) 1558
freie energie (1556) 1556
molecular dynamics simulation (1503) 1503
molecular-dynamics (1460) 1460
humans (1408) 1408
physics (1301) 1301
water (1256) 1256
mathematical analysis (1238) 1238
research (1231) 1231
entropy (1226) 1226
protein binding (1221) 1221
materials science, multidisciplinary (1199) 1199
mathematical models (1154) 1154
protein conformation (1148) 1148
binding sites (1127) 1127
simulation (1118) 1118
binding (1089) 1089
ligands (1087) 1087
physical chemistry (1076) 1076
molecular-dynamics simulations (1015) 1015
dynamics (1007) 1007
free-energy differences (982) 982
article (923) 923
solvation (903) 903
model (887) 887
temperature (887) 887
energy (876) 876
organic chemistry (855) 855
gibbs free energy (847) 847
adsorption (841) 841
protein folding (834) 834
algorithms (832) 832
models, chemical (806) 806
hydrogen bonding (802) 802
biochemistry (791) 791
mechanics (784) 784
free-energy calculations (774) 774
force-field (772) 772
free-energies (767) 767
models (758) 758
stability (755) 755
solvents (746) 746
enthalpy (745) 745
simulations (743) 743
animals (728) 728
chemical properties (724) 724
systems (714) 714
proteins - chemistry (702) 702
science (692) 692
protein (671) 671
water - chemistry (660) 660
equilibrium (647) 647
physics, mathematical (644) 644
research article (644) 644
catalysis (624) 624
molecular structure (614) 614
hydrogen (613) 613
mutation (611) 611
condensed matter - statistical mechanics (610) 610
medicine (604) 604
biology (603) 603
physics, multidisciplinary (603) 603
computer science, interdisciplinary applications (602) 602
crystal-structure (586) 586
molecules (584) 584
surface properties (584) 584
enzymes (581) 581
thermodynamic properties (581) 581
physics, condensed matter (569) 569
polymers (547) 547
density functional theory (545) 545
hydration (539) 539
mechanism (537) 537
heat of formation (535) 535
physics, applied (531) 531
polymer science (523) 523
crystal structure (506) 506
static electricity (504) 504
dna (495) 495
biological sciences (494) 494
amino acid sequence (474) 474
aqueous-solution (474) 474
engineering, chemical (474) 474
materials science (465) 465
more...
Library Location Library Location
Language Language
Language Language
X
Sort by Item Count (A-Z)
Filter by Count
English (17415) 17415
Japanese (113) 113
Chinese (53) 53
German (25) 25
French (18) 18
Russian (8) 8
Spanish (4) 4
Ukrainian (3) 3
Dutch (2) 2
Polish (2) 2
Portuguese (2) 2
Serbian (2) 2
Arabic (1) 1
Hungarian (1) 1
Italian (1) 1
Korean (1) 1
more...
Publication Date Publication Date
Click on a bar to filter by decade
Slide to change publication date range


Computer Physics Communications, ISSN 0010-4655, 06/2017, Volume 215, pp. 204 - 222
Lattice-switch Monte Carlo (LSMC) is a method for evaluating the free energy between two given solid phases. LSMC is a general method, being applicable to a... 
Embedded atom model | Free energy | MPI | Phase transition | DERIVATION | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | PHASE-SWITCH | TRANSITIONS | HARD-SPHERE CRYSTALS | SIMULATION | PHYSICS, MATHEMATICAL | Physics - Computational Physics
Journal Article
CrystEngComm, ISSN 1466-8033, 07/2015, Volume 17, Issue 28, pp. 5154 - 5165
A computational study of 1061 experimentally determined crystal structures of 508 polymorphic organic molecules has been performed with state-of-the-art... 
ATOM-ATOM | CRYSTAL-STRUCTURE PREDICTION | CAMBRIDGE STRUCTURAL DATABASE | MINIMIZATION | STABILITY | DYNAMICS | CRYSTALLOGRAPHY | MODEL | CHEMISTRY, MULTIDISCIPLINARY | PROGRAM | MOLECULES | RITONAVIR | State of the art | Energy use | Energy distribution | Lattices | Density functional theory | Entropy | Free energy | Crystal structure
Journal Article
Philosophical Transactions of the Royal Society B: Biological Sciences, ISSN 0962-8436, 11/2016, Volume 371, Issue 1708, p. 20160003
Individuals differ in their awareness of afferent information from within their bodies, which is typically assessed by a heartbeat perception measure of... 
Predictive coding | Interoception | Heartbeat perception | Interoceptive accuracy | Free energy | ATTENTION | interoception | SELF-CONTROL | interoceptive accuracy | predictive coding | SENSITIVITY | ACTIVE INFERENCE | FEAR | free energy | DECISION-MAKING | heartbeat perception | EMOTIONAL AWARENESS | BIOLOGY | EXPERIENCE | BRAIN | Individuality | Models, Neurological | Awareness | Humans | 133 | 1001 | Opinion Piece
Journal Article
by Xu, HF
JOURNAL OF CHEMICAL INFORMATION AND MODELING, ISSN 1549-9596, 11/2019, Volume 59, Issue 11, pp. 4720 - 4728
When both the difference between two quantities and their individual values can be measured or computationally predicted, multiple quantities can be determined... 
FREE-ENERGY CALCULATIONS | CHEMISTRY, MEDICINAL | COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS | DRUG DISCOVERY | COMPUTER SCIENCE, INFORMATION SYSTEMS | BINDING FREE-ENERGIES | CHEMISTRY, MULTIDISCIPLINARY | Statistical analysis | Computer simulation | Covariance | Predictions | Eigenvalues | Covariance matrix | Cost analysis | Optimization
Journal Article
Journal of Membrane Science, ISSN 0376-7388, 03/2018, Volume 549, pp. 173 - 183
In order to design optimal polymer membranes it is important to have a molecular level understanding of penetrant transport in such membranes. As such,... 
Subdiffusive regime | Fickian diffusive regime | Ballistic regime | Diffusion | Solubility | GASES | FLUIDS | POLYMERS | POLYMER SCIENCE | SIZE | SORPTION | ENGINEERING, CHEMICAL | ANOMALOUS DIFFUSION | TRANSPORT | MODELS | DYNAMICS SIMULATION | FREE-ENERGY | Methane | Molecular dynamics | Polypropylene | Lubrication and lubricants
Journal Article
Journal of Colloid And Interface Science, ISSN 0021-9797, 06/2017, Volume 495, pp. 149 - 156
[Display omitted] Capillary penetration is commonly used in a wide range of applications such as oil recovery, textile engineering and food technology.... 
Porous media | Weight–time | Height-time | Trotuosity fractal dimension | Polyethylene | Time-exponent | Cellulose | Wicking | Capillary penetration | SURFACE FREE-ENERGY | WETTABILITY | Weight time | CHEMISTRY, PHYSICAL | PORE SIZES | MODEL | FLOW | RISE | CONTACT ANGLES | IMBIBITION EXPERIMENTS | POROUS-MEDIA | WICKING TECHNIQUE | Polyethylene Cellulose | Analysis | Investigations
Journal Article
The Journal of Physical Chemistry B, ISSN 1520-6106, 12/2010, Volume 114, Issue 49, pp. 16625 - 16631
Journal Article