المؤلفون: Roland Hermann Pawelke (5600768)

مصطلحات موضوعية: Controlled-Release Systems, Chemical Education - General, Atmospheric Chemistry, Environmental Science, Geochemistry, Hydrology and Water Chemistry, Space Chemistry, Environmental Analysis, Kinetics and Mechanism - Inorganic Reactions, Main Group Chemistry (Inorg.), Reaction (Inorg.), Small Molecule Activation (Inorg.), Theory - Inorganic, Computational Chemistry and Modeling, Reaction Engineering, Thermodynamics (Chem. Eng.), Chemical Kinetics, Physical and Chemical Processes, Thermodynamics (Physical Chem.), Transport phenomena (Physical Chem.), Climate Change Evidence, Climate Change Conditions, Anthropogenic Climate Change, anthropogenic CO 2 emissions, carbon dioxide levels, carbon Dioxide Absorption, carbon dioxide (CO2), Equilibrium thermodynamics, Transition State Theory, Transition state theory calculations

Relation: https://figshare.com/articles/preprint/An_Ideal_yet_Highly_Accurate_Model_Correlating_Global_Average_Temperature_to_Excess_CO_sub_2_sub_-Emissions/14754291

الاتاحة: https://doi.org/10.26434/chemrxiv.14754291.v1

المؤلفون: Evan Walter Clark Spotte-Smith (9505115), Samuel Blau (9402608), Xiaowei Xie (9443181), Hetal Patel (9443179), Mingjian Wen (9389660), Brandon Wood (6812753), Shyam Dwaraknath (8400456), Kristin Persson (5775778)

مصطلحات موضوعية: Computational Chemistry and Modeling, Theory - Computational, Energy Storage, Interfaces, Quantum Mechanics, Thermodynamics (Physical Chem.), Machine Learning, Artificial Intelligence, Chemoinformatics - Computational Chemistry, quantum chemistry, density functional theory, lithium-ion battery, lithium, li, dataset, LIBE, DFT, thermochemistry, molecules, solution, ethylene carbonate, EC, interphase, solid-electrolyte interphase, SEI, battery, electrolyte, reactivity, radical

Relation: https://figshare.com/articles/preprint/Quantum_Chemical_Calculations_of_Lithium-Ion_Battery_Electrolyte_and_Interphase_Species/14226542

الاتاحة: https://doi.org/10.26434/chemrxiv.14226542.v3

المؤلفون: Thi Le Anh Nguyen (10706987), Thi Hoai Nam Doan (10706979), Dinh Hieu Truong (10880873), Nguyen Thi Ai Nhung (10706988), Duong Tuan Quang (10706991), Dorra Khiri (10880874), Florent Louis (10880877), Abderrahman El Bakali (10880878), Sonia Taamalli (10880880), Duy Quang Dao (10706976)

مصطلحات موضوعية: Chemical Kinetics, Thermodynamics (Physical Chem.), aaptamine skeleton units, TD-DFT, antioxidant, free radical scavenging, UV-filters

Relation: https://figshare.com/articles/preprint/Radical-Scavenging_and_UV-Radiation_Absorption_Activities_of_Aaptamine_Derivatives_DFT_and_TD-DFT_Studies/14493846

الاتاحة: https://doi.org/10.26434/chemrxiv.14493846.v2

المؤلفون: Muratahan Aykol (8448435), Joseph H. Montoya (8455893), Jens Strabo Hummelshøj (6037095)

مصطلحات موضوعية: Solid State Chemistry, Theory - Inorganic, Computational Chemistry and Modeling, Theory - Computational, Physical and Chemical Processes, Thermodynamics (Physical Chem.), Machine Learning, Artificial Intelligence, Chemoinformatics - Computational Chemistry, Synthesis planning, Inorganic compounds, Computer-aided synthesis planning, Rational synthesis, Solid-State Synthesis

Relation: https://figshare.com/articles/preprint/Rational_Solid-State_Synthesis_Routes_for_Inorganic_Materials/13546484

الاتاحة: https://doi.org/10.26434/chemrxiv.13546484.v2

المؤلفون: Andrew Farrell (7315566), Mario González Jiménez (7315575), Nikita Tukachev (10882948), David A. Turton (10882950), Ben A. Russell (10882951), Sarah Guinane (10882959), Hans Martin Senn (7417489), Klaas Wynne (7313711)

مصطلحات موضوعية: Aggregates and Assemblies, Hybrid Organic-Inorganic Materials, Computational Chemistry and Modeling, Physical and Chemical Processes, Physical and Chemical Properties, Spectroscopy (Physical Chem.), Structure, Thermodynamics (Physical Chem.), Vitrification, glass transition physics, supercooling, Boson Peak, Raman scattering, Ultrafast spectroscopy, Optical Kerr Effect Spectroscopy, Terahertz spectroscopy, Toluene, Titanium alkoxides, titanium butoxide, titanium tetra-2-ethylhexyloxide, Quantum chemistry

Relation: https://figshare.com/articles/preprint/Characterisation_of_the_Boson_Peak_from_the_Glass_into_the_Liquid/14685924

الاتاحة: https://doi.org/10.26434/chemrxiv.14685924.v1

المؤلفون: Damien Degoulange (10890741), Nicolas Dubouis (5796929), Alexis Grimaud (5796964)

مصطلحات موضوعية: Energy Storage, Solution Chemistry, Thermodynamics (Physical Chem.), Ion Activity Coefficients, Liquid Junction Potentials, Water-in-Salt Electrolytes, Highly concentrated aqueous solutions

Relation: https://figshare.com/articles/preprint/Towards_the_Understanding_of_Water-in-Salt_Electrolytes_Individual_Ion_Activities_and_Liquid_Junction_Potentials_in_Highly_Concentrated_Aqueous_Solutions/14695674

الاتاحة: https://doi.org/10.26434/chemrxiv.14695674.v1

المؤلفون: Matthias Hoffmann (9763516), David Haselberger (10884013), Tommy Hofmann (10884060), Lisa Müller (10884059), Kevin Janson (10884084), Annette Meister (10884086), manabendra das (10026924), Carolyn Vargas (10026923), Sandro Keller (10026918), Panagiotis L. Kastritis (10884131), Carla Schmidt (10884090), Dariush Hinderberger (8876726)

مصطلحات موضوعية: Polyelectrolytes - Materials, Organic Polymers, Polymer scaffolds, Biochemistry, Biophysics, Biophysical Chemistry, Interfaces, Self-Assembly, Spectroscopy (Physical Chem.), Thermodynamics (Physical Chem.), Lipid nanodiscs, myelin, EPR SpectroscopyPulsed ENDOR, lipid quantification

Relation: https://figshare.com/articles/preprint/A_Nanoscale_Model_System_for_the_Human_Myelin_Sheath/14687151

الاتاحة: https://doi.org/10.26434/chemrxiv.14687151.v2

المؤلفون: Jonathan Skelton (6242951)

مصطلحات موضوعية: Alloys, Computational Chemistry and Modeling, Theory - Computational, Piezoelectricity and Thermoelectricity, Thermodynamics (Physical Chem.), Transport phenomena (Physical Chem.), Materials Chemistry, thermoelectrics, tin chalcogenide alloys, phonons, thermal conductivity, materials modelling

Relation: https://figshare.com/articles/preprint/Approximate_Models_for_the_Lattice_Thermal_Conductivity_of_Alloy_Thermoelectrics/14540358

الاتاحة: https://doi.org/10.26434/chemrxiv.14540358.v2

المؤلفون: fuli zhou (10922337), Oleksii Shemchuk (10922341), Maxime D. Charpentier (9975649), Chloé Matheys (10922338), laurent collard (8457558), Joop H. ter Horst (9975666), Tom Leyssens (8457534)

مصطلحات موضوعية: Crystallography, Process Chemistry, Stereochemistry, Physical and Chemical Processes, Thermodynamics (Physical Chem.), preferential crystallization, cocrystals, chiral resolution, simultaneous resolution, conglomerate

Relation: https://figshare.com/articles/preprint/Simultaneous_Chiral_Resolution_of_Two_Racemic_Compounds_by_Preferential_Cocrystallization/14730537

الاتاحة: https://doi.org/10.26434/chemrxiv.14730537.v1

المؤلفون: Ádám Madarász (9968156), Andrea Hamza (10034996), Dávid Ferenc (10034939), Imre Bakó (10034999)

مصطلحات موضوعية: Physical and Chemical Properties, Statistical Mechanics, Thermodynamics (Physical Chem.), Nuclear quantum effects, Heat Capacity, force field, Organic Liquids

Relation: https://figshare.com/articles/preprint/Two_Faces_of_the_Two_Phase_Thermodynamic_Model/13643051

الاتاحة: https://doi.org/10.26434/chemrxiv.13643051.v2

المؤلفون: Spencer J. Sabatino (8693686), Andrew Paluch (8627502)

مصطلحات موضوعية: Computational Chemistry and Modeling, Physical and Chemical Properties, Solution Chemistry, Thermodynamics (Physical Chem.), Log P, partition coefficient, solvation free energy

Relation: https://figshare.com/articles/preprint/Predicting_Octanol_water_Partition_Coefficients_Using_Molecular_Simulation_for_the_SAMPL7_Challenge_Comparing_the_Use_of_Neat_and_Water_Saturated_1-Octanol/14529861

الاتاحة: https://doi.org/10.26434/chemrxiv.14529861.v1

المؤلفون: Oisin Shiels (9446204), Matthew Prendergast (9925275), John Savee (10746980), David Osborn (10747053), C. A. Taatjes (10747058), Stephen Blanksby (8371970), Gabriel da Silva (6840497), Adam Trevitt (8539005)

مصطلحات موضوعية: Chemical Kinetics, Quantum Mechanics, Spectroscopy (Physical Chem.), Thermodynamics (Physical Chem.), gas kinetics, synchrotron, radical chemistry, indene, PAH, methylphenyl, allene, propyne, VUV, RRKM, computational chemistry

Relation: https://figshare.com/articles/preprint/Five_vs_Six_Membered-Ring_PAH_Products_from_Reaction_of_o-_Methylphenyl_Radical_and_two_C3H4_Isomers/14538516

الاتاحة: https://doi.org/10.26434/chemrxiv.14538516.v1

المؤلفون: Maciej Łojkowski (7831919), Adrian Chlanda (10162497), Emilia Choińska (10162494), Wojciech Swieszkowski (10162500)

مصطلحات موضوعية: Coating Materials, Materials Processing, Thin Films, Polymer blends, Polymer morphology, Microscopy, Separation Science, Polymers, Physical and Chemical Properties, Self-Assembly, Solution Chemistry, Structure, Surface, Thermodynamics (Physical Chem.), Materials Chemistry, polymer blends structures, phase segregation processes, honeycomb film morphology, micropillar, Self assembly, Thin Film, polystyrene surfaces, bimodal distribution polymer

Relation: https://figshare.com/articles/preprint/Exploiting_the_Interplay_Between_Bi-Modal_Molecular_Weight_Distribution_in_Polystyrene_and_Humidity_to_Induce_Self-Assembly_of_Biomimetic_Micropillars_honeycomb_Morphology_in_Thin_Polymer_Film/14054033

الاتاحة: https://doi.org/10.26434/chemrxiv.14054033.v7

المؤلفون: Son Tung Ngo (8696109), Trung Hai Nguyen (9089541), Duc-Hung Pham (8697286), Nguyen Thanh Tung (9089542), Pham Cam Nam (9541145)

مصطلحات موضوعية: Computational Chemistry and Modeling, Biophysical Chemistry, Thermodynamics (Physical Chem.), Chemoinformatics - Computational Chemistry, SARS-CoV-2, RBD, Antibody, Binding Free Energy, Binding Kinetics, Antibody Resistance, Steered-MD, US

Relation: https://figshare.com/articles/preprint/Thermodynamics_and_Kinetics_in_Antibody_Resistance_of_the_501Y_V2_SARS-CoV-2_Variant/14377361

الاتاحة: https://doi.org/10.26434/chemrxiv.14377361.v4

المؤلفون: Roland Hermann Pawelke (5600768)

مصطلحات موضوعية: Catalysts, Fuels - Materials, Hydrogen Storage Materials, Chemical Education - General, Nanocatalysis - Catalysts & Materials, Kinetics and Mechanism - Inorganic Reactions, Main Group Chemistry (Inorg.), Reaction (Inorg.), Small Molecule Activation (Inorg.), Solid State Chemistry, Theory - Inorganic, Transition Metal Complexes (Inorg.), Reaction Engineering, Thermodynamics (Chem. Eng.), Heterogeneous Catalysis, Nanocatalysis - Reactions & Mechanisms, Catalysis, Energy Storage, Fuels - Energy Science, Fuel Cells, Chemical Kinetics, Physical and Chemical Processes, Thermodynamics (Physical Chem.), Equilibrium thermodynamics, Kinetic Modeling, Eyring equation, Reversible metal hydrides, Kinetics analysis, chemical hydrogen storage systems, sodium alanate

Relation: https://figshare.com/articles/preprint/A_Transition_State_Theory_Perspective_on_the_Relation_of_Reversible_Metal_Hydride_First-Order_Kinetics_to_Equilibrium_Thermodynamics/13514467

الاتاحة: https://doi.org/10.26434/chemrxiv.13514467.v2

المؤلفون: Roland Hermann Pawelke (5600768)

مصطلحات موضوعية: Fuels - Materials, Chemical Education - General, Electrochemistry, Kinetics and Mechanism - Inorganic Reactions, Reaction (Inorg.), Small Molecule Activation (Inorg.), Solid State Chemistry, Theory - Inorganic, Transition Metal Complexes (Inorg.), Computational Chemistry and Modeling, Reaction Engineering, Thermodynamics (Chem. Eng.), Electrochemistry - Organometallic, Kinetics and Mechanism - Organometallic Reactions, Main Group Chemistry (Organomet.), Small Molecule Activation (Organomet.), Theory - Organometallic, Energy Storage, Fuels - Energy Science, Power, Chemical Kinetics, Electrochemistry - Mechanisms, Theory & Study, Physical and Chemical Processes, Thermodynamics (Physical Chem.), Eyring equation, secondary battery, Secondary Batteries, cycle-life, cycle-life performance

Relation: https://figshare.com/articles/preprint/A_Transition_State_Theory-influenced_Model_of_Secondary_Battery_Cycle-life_Towards_a_Final_Regularity_Resembling_Carnot-efficiency/14607522

الاتاحة: https://doi.org/10.26434/chemrxiv.14607522.v1

المؤلفون: Matthias Hoffmann (9763516), Jana Eisermann (8876769), Florian A. Schöffmann (10026916), manabendra das (10026924), Carolyn Vargas (10026923), Sandro Keller (10026918), Dariush Hinderberger (8876726)

مصطلحات موضوعية: Biocompatible Materials, Nanostructured Materials - Materials, Organic Polymers, Polyelectrolytes - Polymers, Nanodevices, Nanostructured Materials - Nanoscience, Biochemistry, Bioengineering and Biotechnology, Biophysics, Cell and Molecular Biology, Biophysical Chemistry, Interfaces, Self-Assembly, Thermodynamics (Physical Chem.), nanodisc, EPR spectroscopy, Polymers, lipids

Relation: https://figshare.com/articles/preprint/Influence_of_Different_Polymer_Belts_on_Lipid_Properties_in_Nanodiscs_Characterized_by_CW_EPR_Spectroscopy/14398259

الاتاحة: https://doi.org/10.26434/chemrxiv.14398259.v1

المؤلفون: Teresa Danielle Bergazin (9017893), Nicolas Tielker (10682131), Yingying Zhang (10682125), Junjun Mao (10682133), Marilyn R. Gunner (10682136), karol francisco (10682127), Carlo Ballatore (10682137), Stefan Kast (10682128), David Mobley (4436206)

مصطلحات موضوعية: Computational Chemistry and Modeling, Physical and Chemical Properties, Thermodynamics (Physical Chem.), Machine Learning, Quantum Computing, SAMPL challenges, logP, pKa, logD, molecular modeling, computational chemistry, blind prediction

Relation: https://figshare.com/articles/preprint/Evaluation_of_Log_P_pKa_and_Log_D_Predictions_from_the_SAMPL7_Blind_Challenge/14461962

الاتاحة: https://doi.org/10.26434/chemrxiv.14461962.v1

المؤلفون: Martina Fracchia (10685213), Mauro Coduri (10685214), Maela Manzoli (10685234), Paolo Ghigna (10679673), Umberto Anselmi-Tamburini (10685237)

مصطلحات موضوعية: Ceramics, Thermodynamics (Physical Chem.), Materials Chemistry, high entropy oxides, phase stability, Thermoynamic

Relation: https://figshare.com/articles/preprint/Is_Configurational_Entropy_the_Main_Stabilizing_Term_in_Rock-Salt_Mg0_2Co0_2Ni0_2Cu0_2Zn0_2O_High-Entropy_Oxide_/14464980

الاتاحة: https://doi.org/10.26434/chemrxiv.14464980.v1

المؤلفون: Emil G. P. Stender (6225896), Rasmus Krogh Norrild (8636853), Jacob Aunstrup Larsen (9422669), Henrik Jensen (10346750), Alexander Buell (7249544)

مصطلحات موضوعية: Biochemical Analysis, Biophysical Chemistry, Thermodynamics (Physical Chem.), High-throughput Screening, Liquid-liquid phase separation, DDX4, coacervate formation, binding affinity assays, High Throughput Method, Automated Measurement

Relation: https://figshare.com/articles/preprint/Capillary_Flow_Experiments_Capflex_for_Thermodynamic_and_Kinetic_Characterization_of_Protein_LLPS_at_High_Throughput/14265194

الاتاحة: https://doi.org/10.26434/chemrxiv.14265194.v1