Theoretical chemistry

Results: 969



#Item
111Computational chemistry / Molecular modelling / Proteins / Hydrophobic effect / Protein folding / Hydrophobe / Implicit solvation / GroEL / Hydrophobic collapse / Chemistry / Protein structure / Intermolecular forces

359 Charge, hydrophobicity, and confined water: putting past simulations into a simple theoretical framework1

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Source URL: www.englandlab.com

Language: English - Date: 2011-07-05 13:34:58
112Computational science / Theoretical chemistry / Numerical analysis / Computational physics / Partial differential equations / Computational electromagnetics / Computational chemistry / Algorithm / Wavelet / Science / Chemistry / Mathematics

Advanced Scientific Computing Research FY 2004 Accomplishment Scientific Application Prototype Project Fundamental Algorithms for Advanced Applications in Science and Technology-Low Separation Rank Approximations for

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Source URL: www.csm.ornl.gov

Language: English - Date: 2006-06-16 09:46:25
113Computational chemistry / Theoretical chemistry / Molecular physics / Multi-configurational self-consistent field / MOLCAS / Molecular orbital / Electronic correlation / Hybrid functional / Bond-dissociation energy / Chemistry / Quantum chemistry / Chemical bonding

Published on WebAre 1,5-Disubstituted Semibullvalenes that Have C2v Equilibrium Geometries Necessarily Bishomoaromatic? Eric C. Brown,* Daven K. Henze, and Weston Thatcher Borden Contribution from the Depart

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Source URL: adjoint.colorado.edu

Language: English - Date: 2004-10-13 15:35:33
114Quantum chemistry / Atomic physics / Spectroscopy / Chemical physics / Theoretical chemistry / Basis set / Polarizability / Electron / Molecular vibration / Chemistry / Physics / Science

DALTON2011 Program Manual C. Angeli, K. L. Bak, V. Bakken, O. Christiansen, R. Cimiraglia, S. Coriani, P. Dahle, E. K. Dalskov, T. Enevoldsen, B. Fernandez, L. Ferrighi, L. Frediani, C. H¨attig, K. Hald, A. Halkier, H.

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Source URL: www.daltonprogram.org

Language: English - Date: 2015-02-18 11:40:57
115Force fields / Proteins / Theoretical chemistry / Martin Karplus / Molecular dynamics / Aprotinin / Arieh Warshel / Kinesin / AMBER / Chemistry / Molecular modelling / Computational chemistry

Development of Multiscale Models for Complex Chemical Systems: From H+H2 to Biomolecules (Nobel Lecture)

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Source URL: chemie.univie.ac.at

Language: English - Date: 2015-05-06 03:53:16
116Quantum chemistry / Theoretical chemistry / Quantum electrodynamics / Electron configuration / Electron / Chemistry / Physics / Molecular physics

Search for electron EDM in molecular experiments: new objects and importance of precise calculations. A.V. Titov, A.N. Petrov, N.S. Mosyagin, T.A. Isaev

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Source URL: dbserv.pnpi.spb.ru

Language: English - Date: 2006-05-26 03:12:43
117Theoretical chemistry / Computational chemistry / Ab initio quantum chemistry methods

PNPI school 2006 On the chemical identification of E112: is E112 a relatively inert element? Precise calculations of E112 compounds. Titov A.V., Mosyagin N.S., Petrov A.N., Isaev T.A., PNPI RAS, Gatchina

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Source URL: dbserv.pnpi.spb.ru

Language: English - Date: 2006-05-26 03:13:17
118Quantum mechanics / Theoretical chemistry / Computational chemistry / Molecular dynamics / Molecular modelling / Diabatic / Carbon nanotube / Chemistry / Physics / Quantum chemistry

Workshop on Nanoscience for Solar Energy ConversionOctoberDynamics on the Nanoscale: Time-domain ab initio studies of quantum dots and

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Source URL: portal.ictp.it

Language: English - Date: 2009-09-14 11:24:41
119Computational chemistry / Protein structure / Molecular dynamics / NAMD / Crystallography / Protein methods / Granularity / Force field / STING / Chemistry / Science / Molecular modelling

University of Illinois at Urbana-Champaign Beckman Institute for Advanced Science and Technology Theoretical and Computational Biophysics Group Computational Biophysics Workshop Shape-Based Coarse

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Source URL: www.ks.uiuc.edu

Language: English - Date: 2011-05-05 18:52:05
120Quantum chemistry / Crystal / Hartree–Fock method / Ab initio quantum chemistry methods / Physical Review / Chemistry / Computational chemistry / Theoretical chemistry

Curriculum Vitae Hendrik J. Monkhorst Quantum Theory project and Physics Department University of Florida Gainesville FL32611-8435

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Source URL: www.qtp.ufl.edu

Language: English - Date: 2006-08-18 00:00:00
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