Publisher: ACS   (Total: 68 journals)   [Sort alphabetically]

Showing 1 - 68 of 68 Journals sorted by number of followers
Biochemistry     Hybrid Journal   (Followers: 484, SJR: 1.685, CiteScore: 3)
J. of the American Chemical Society     Hybrid Journal   (Followers: 465, SJR: 8.127, CiteScore: 14)
ACS Chemical Biology     Hybrid Journal   (Followers: 451, SJR: 2.57, CiteScore: 5)
ACS Nano     Hybrid Journal   (Followers: 448, SJR: 7.203, CiteScore: 14)
Analytical Chemistry     Hybrid Journal   (Followers: 351, SJR: 2.362, CiteScore: 6)
Environmental Science & Technology     Hybrid Journal   (Followers: 347, SJR: 2.535, CiteScore: 7)
Chemistry of Materials     Hybrid Journal   (Followers: 336, SJR: 4.675, CiteScore: 10)
Chemical Reviews     Hybrid Journal   (Followers: 265, SJR: 23.414, CiteScore: 51)
The J. of Organic Chemistry     Hybrid Journal   (Followers: 247, SJR: 1.846, CiteScore: 5)
J. of Medicinal Chemistry     Hybrid Journal   (Followers: 223, SJR: 2.567, CiteScore: 6)
Accounts of Chemical Research     Hybrid Journal   (Followers: 222, SJR: 11.139, CiteScore: 21)
Organic Letters     Hybrid Journal   (Followers: 210, SJR: 2.853, CiteScore: 6)
Nano Letters     Hybrid Journal   (Followers: 76, SJR: 7.447, CiteScore: 13)
ACS Catalysis     Hybrid Journal   (Followers: 76, SJR: 4.921, CiteScore: 11)
Langmuir     Hybrid Journal   (Followers: 66, SJR: 1.479, CiteScore: 4)
Macromolecules     Hybrid Journal   (Followers: 56, SJR: 2.419, CiteScore: 6)
J. of Physical Chemistry B     Hybrid Journal   (Followers: 51, SJR: 1.331, CiteScore: 3)
ACS Medicinal Chemistry Letters     Hybrid Journal   (Followers: 49, SJR: 1.388, CiteScore: 3)
J. of Physical Chemistry C     Hybrid Journal   (Followers: 45, SJR: 2.135, CiteScore: 5)
ACS Applied Materials & Interfaces     Hybrid Journal   (Followers: 44, SJR: 2.784, CiteScore: 8)
Organic Process Research & Development     Hybrid Journal   (Followers: 43, SJR: 1.405, CiteScore: 3)
ACS Synthetic Biology     Hybrid Journal   (Followers: 40, SJR: 2.625, CiteScore: 5)
Inorganic Chemistry     Hybrid Journal   (Followers: 39, SJR: 1.892, CiteScore: 5)
Energy & Fuels     Hybrid Journal   (Followers: 37, SJR: 1.159, CiteScore: 4)
J. of Physical Chemistry A     Hybrid Journal   (Followers: 37, SJR: 1.17, CiteScore: 3)
J. of Physical Chemistry Letters     Hybrid Journal   (Followers: 35, SJR: 4.667, CiteScore: 8)
ACS Macro Letters     Hybrid Journal   (Followers: 34, SJR: 2.486, CiteScore: 6)
Bioconjugate Chemistry     Hybrid Journal   (Followers: 28, SJR: 1.801, CiteScore: 4)
J. of Chemical Education     Hybrid Journal   (Followers: 28, SJR: 0.466, CiteScore: 2)
Biomacromolecules     Hybrid Journal   (Followers: 27, SJR: 1.95, CiteScore: 6)
Chemical Research in Toxicology     Hybrid Journal   (Followers: 25, SJR: 1.187, CiteScore: 4)
ACS Chemical Neuroscience     Hybrid Journal   (Followers: 25, SJR: 1.442, CiteScore: 4)
ACS Combinatorial Science     Hybrid Journal   (Followers: 25, SJR: 1.049, CiteScore: 3)
Chemical and Engineering News     Free   (Followers: 25, SJR: 0.145, CiteScore: 0)
Industrial & Engineering Chemistry Research     Hybrid Journal   (Followers: 24, SJR: 0.978, CiteScore: 3)
Organometallics     Hybrid Journal   (Followers: 22, SJR: 1.652, CiteScore: 4)
J. of Natural Products     Hybrid Journal   (Followers: 21, SJR: 1.368, CiteScore: 4)
Molecular Pharmaceutics     Hybrid Journal   (Followers: 20, SJR: 1.572, CiteScore: 5)
J. of Chemical Information and Modeling     Hybrid Journal   (Followers: 20, SJR: 1.349, CiteScore: 4)
Crystal Growth & Design     Hybrid Journal   (Followers: 19, SJR: 1.154, CiteScore: 4)
J. of Chemical Theory and Computation     Hybrid Journal   (Followers: 19, SJR: 2.497, CiteScore: 5)
ACS Photonics     Hybrid Journal   (Followers: 19, SJR: 3.376, CiteScore: 7)
J. of Agricultural and Food Chemistry     Hybrid Journal   (Followers: 14, SJR: 1.269, CiteScore: 4)
J. of Proteome Research     Hybrid Journal   (Followers: 14, SJR: 1.818, CiteScore: 4)
ACS Central Science     Open Access   (Followers: 14, SJR: 5.022, CiteScore: 7)
ACS Biomaterials Science and Engineering     Hybrid Journal   (Followers: 14)
ACS Applied Polymer Materials     Hybrid Journal   (Followers: 14)
Industrial & Engineering Chemistry     Full-text available via subscription   (Followers: 11)
J. of Chemical & Engineering Data     Hybrid Journal   (Followers: 11, SJR: 0.925, CiteScore: 2)
ACS ES&T Engineering     Hybrid Journal   (Followers: 9)
ACS Applied Nano Materials     Hybrid Journal   (Followers: 9)
ACS Energy Letters     Hybrid Journal   (Followers: 9)
ACS Sustainable Chemistry & Engineering     Hybrid Journal   (Followers: 9, SJR: 1.657, CiteScore: 6)
ACS Earth and Space Chemistry     Free   (Followers: 8)
Environmental Science & Technology Letters     Hybrid Journal   (Followers: 7)
ACS infectious diseases     Hybrid Journal   (Followers: 7, SJR: 1.618, CiteScore: 4)
ACS Pharmacology & Translational Science     Hybrid Journal   (Followers: 6)
Advances in Chemistry     Full-text available via subscription   (Followers: 6)
ACS ES&T Water     Hybrid Journal   (Followers: 5)
Applied Energy Materials     Hybrid Journal   (Followers: 5)
ACS Omega     Open Access   (Followers: 5)
ACS Chemical Health & Safety     Hybrid Journal   (Followers: 5, SJR: 0.207, CiteScore: 0)
ACS Sensors     Hybrid Journal   (Followers: 4)
Rubber Chemistry and Technology     Full-text available via subscription   (Followers: 3, SJR: 0.315, CiteScore: 1)
ACS Materials Letters     Open Access   (Followers: 3)
Accounts of Materials Research     Hybrid Journal  
JACS Au     Open Access  
C&EN Global Enterprise     Full-text available via subscription  
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Journal Cover
Journal of Chemical Theory and Computation
Journal Prestige (SJR): 2.497
Citation Impact (citeScore): 5
Number of Followers: 19  
 
  Hybrid Journal Hybrid journal (It can contain Open Access articles)
ISSN (Print) 1549-9618 - ISSN (Online) 1549-9626
Published by ACS Homepage  [68 journals]
  • [ASAP] Sequence-Engineering Polyethylene–Polypropylene Copolymers with
           High Thermal Conductivity Using a Molecular-Dynamics-Based Genetic
           Algorithm

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      Authors: Tianhang Zhou; Zhenghao Wu, Hari Krishna Chilukoti, Florian Müller-Plathe
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00134
      PubDate: Wed, 05 May 2021 04:00:00 GMT
       
  • [ASAP] Efficient Open-Source Implementations of Linear-Scaling Polarizable
           Embedding: Use Octrees to Save the Trees

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      Authors: Maximilian Scheurer; Peter Reinholdt, Jógvan Magnus Haugaard Olsen, Andreas Dreuw, Jacob Kongsted
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00225
      PubDate: Wed, 05 May 2021 04:00:00 GMT
       
  • [ASAP] Uncertainty Quantification Guided Parameter Selection in a Fully
           Coupled Molecular Dynamics-Finite Element Model of the Mechanical Behavior
           of Polymers

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      Authors: Yunfeng Mao; Alf Gerisch, Jens Lang, Michael C. Böhm, Florian Müller-Plathe
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.0c01348
      PubDate: Wed, 05 May 2021 04:00:00 GMT
       
  • [ASAP] Relativistic EOM-CCSD for Core-Excited and Core-Ionized State
           Energies Based on the Four-Component Dirac–Coulomb(−Gaunt) Hamiltonian
           

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      Authors: Loïc Halbert; Marta L. Vidal, Avijit Shee, Sonia Coriani, André Severo Pereira Gomes
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.0c01203
      PubDate: Tue, 04 May 2021 04:00:00 GMT
       
  • s 22p3s+State&rft.title=Journal+of+Chemical+Theory+and+Computation&rft.issn=1549-9618&rft.date=2021&rft.volume=&rft.aulast=Ben-Asher&rft.aufirst=Anael&rft.au=Anael+Ben-Asher&rft.au=Arie+Landau,++Nimrod+Moiseyev">[ASAP] Uniform vs Partial Scaling within Resonances via Padé Based on the
           Similarities to Other Non-Hermitian Methods: Illustration for the
           Beryllium 1s 22p3s State

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      Authors: Anael Ben-Asher; Arie Landau, Nimrod Moiseyev
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00223
      PubDate: Tue, 04 May 2021 04:00:00 GMT
       
  • [ASAP] Multicomponent Unitary Coupled Cluster and Equation-of-Motion for
           Quantum Computation

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      Authors: Fabijan Pavošević; Sharon Hammes-Schiffer
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00220
      PubDate: Tue, 04 May 2021 04:00:00 GMT
       
  • [ASAP] Molecular Dynamics Approach to Calculate the Thermodiffusion (Soret
           and Seebeck) Coefficients of Salts in Aqueous Solutions

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      Authors: Leandro Rezende Franco; André Luiz Sehnem, Antônio Martins Figueiredo Neto, Kaline Coutinho
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00116
      PubDate: Tue, 04 May 2021 04:00:00 GMT
       
  • [ASAP] Analyzing Dynamical Disorder for Charge Transport in Organic
           Semiconductors via Machine Learning

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      Authors: Patrick Reiser; Manuel Konrad, Artem Fediai, Salvador Léon, Wolfgang Wenzel, Pascal Friederich
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00191
      PubDate: Tue, 04 May 2021 04:00:00 GMT
       
  • [ASAP] The Challenge of Accurate Computation of Two-Photon Absorption
           Properties of Organic Chromophores in the Condensed Phase

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      Authors: Mingxue Fu; Tomasz A. Wesolowski
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00204
      PubDate: Tue, 04 May 2021 04:00:00 GMT
       
  • [ASAP] Calculating Transfer Entropy from Variance–Covariance Matrices
           Provides Insight into Allosteric Communication in ERK2

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      Authors: Luisa R. Garcia Michel; Clara D. Keirns, Benjamin C. Ahlbrecht, Daniel A. Barr
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00004
      PubDate: Fri, 30 Apr 2021 04:00:00 GMT
       
  • [ASAP] Functional Group Distributions, Partition Coefficients, and
           Resistance Factors in Lipid Bilayers Using Site Identification by Ligand
           Competitive Saturation

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      Authors: Christoffer Lind; Poonam Pandey, Richard W. Pastor, Alexander D. MacKerell, Jr.
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00089
      PubDate: Fri, 30 Apr 2021 04:00:00 GMT
       
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      Authors: Andrei Y. Kostritskii; Claudia Alleva, Saskia Cönen, Jan-Philipp Machtens
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.0c01246
      PubDate: Thu, 29 Apr 2021 04:00:00 GMT
       
  • [ASAP] Evaluating the Efficiency of the Martini Force Field to Study
           Protein Dimerization in Aqueous and Membrane Environments

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      Authors: Christos Lamprakis; Ioannis Andreadelis, John Manchester, Camilo Velez-Vega, José S. Duca, Zoe Cournia
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.0c00507
      PubDate: Thu, 29 Apr 2021 04:00:00 GMT
       
  • [ASAP] Blind Analysis of Molecular Dynamics

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      Authors: Sergei V. Krivov
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.0c01277
      PubDate: Thu, 29 Apr 2021 04:00:00 GMT
       
  • [ASAP] Assessing the Accuracy of Local Hybrid Density Functional
           Approximations for Molecular Response Properties

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      Authors: Christof Holzer; Yannick J. Franzke, Max Kehry
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00203
      PubDate: Thu, 29 Apr 2021 04:00:00 GMT
       
  • [ASAP] Resonant Inelastic X-ray Scattering Calculations of Transition
           Metal Complexes Within a Simplified Time-Dependent Density Functional
           Theory Framework

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      Authors: Daniel R. Nascimento; Elisa Biasin, Benjamin I. Poulter, Munira Khalil, Dimosthenis Sokaras, Niranjan Govind
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00144
      PubDate: Wed, 28 Apr 2021 04:00:00 GMT
       
  • [ASAP] Investigation of Phosphorylation-Induced Folding of an
           Intrinsically Disordered Protein by Coarse-Grained Molecular Dynamics

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      Authors: Adam K. Sieradzan; Anatolii Korneev, Alexander Begun, Khatuna Kachlishvili, Harold A. Scheraga, Alexander Molochkov, Patrick Senet, Antti J. Niemi, Gia G. Maisuradze
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00155
      PubDate: Wed, 28 Apr 2021 04:00:00 GMT
       
  • [ASAP] Correction to “Massively Parallel Implementation of Steered
           Molecular Dynamics in Tinker-HP: Comparisons of Polarizable and
           Nonpolarizable Simulations of Realistic Systems”

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      Authors: Frédéric Célerse; Louis Lagardère, Etienne Derat, Jean-Philip Piquemal
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00405
      PubDate: Wed, 28 Apr 2021 04:00:00 GMT
       
  • [ASAP] Long-Time-Scale Predictions from Short-Trajectory Data: A Benchmark
           Analysis of the Trp-Cage Miniprotein

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      Authors: John Strahan; Adam Antoszewski, Chatipat Lorpaiboon, Bodhi P. Vani, Jonathan Weare, Aaron R. Dinner
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.0c00933
      PubDate: Wed, 28 Apr 2021 04:00:00 GMT
       
  • [ASAP] Beyond Tripeptides Two-Step Active Machine Learning for Very Large
           Data sets

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      Authors: Alexander van Teijlingen; Tell Tuttle
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00159
      PubDate: Tue, 27 Apr 2021 04:00:00 GMT
       
  • [ASAP] What Markov State Models Can and Cannot Do: Correlation versus
           Path-Based Observables in Protein-Folding Models

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      Authors: Ernesto Suárez△; Rafal P. Wiewiora, Chris Wehmeyer, Frank Noé, John D. Chodera, Daniel M. Zuckerman
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.0c01154
      PubDate: Tue, 27 Apr 2021 04:00:00 GMT
       
  • [ASAP] Searching Configurations in Uncertainty Space: Active Learning of
           High-Dimensional Neural Network Reactive Potentials

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      Authors: Qidong Lin; Liang Zhang, Yaolong Zhang, Bin Jiang
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00166
      PubDate: Tue, 27 Apr 2021 04:00:00 GMT
       
  • [ASAP] High-Dimensional Quantum Dynamics Study on Excitation-Specific
           Surface Scattering Including Lattice Effects of a Five-Atom Surface Cell

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      Authors: Qingyong Meng; Markus Schröder, Hans-Dieter Meyer
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00241
      PubDate: Tue, 27 Apr 2021 04:00:00 GMT
       
  • [ASAP] Localized Active Space Pair-Density Functional Theory

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      Authors: Riddhish Pandharkar; Matthew R. Hermes, Christopher J. Cramer, Donald G. Truhlar, Laura Gagliardi
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00067
      PubDate: Mon, 26 Apr 2021 04:00:00 GMT
       
  • [ASAP] Probing Basis Set Requirements for Calculating Core Ionization and
           Core Excitation Spectra Using Correlated Wave Function Methods

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      Authors: Maximilien A. Ambroise; Andreas Dreuw, Frank Jensen
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00042
      PubDate: Mon, 26 Apr 2021 04:00:00 GMT
       
  • [ASAP] Weighted-Graph-Theoretic Methods for Many-Body Corrections within
           ONIOM: Smooth AIMD and the Role of High-Order Many-Body Terms

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      Authors: Juncheng Harry Zhang; Timothy C. Ricard, Cody Haycraft, Srinivasan S. Iyengar
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.0c01287
      PubDate: Fri, 23 Apr 2021 04:00:00 GMT
       
  • [ASAP] Partial Charges Optimized by Genetic Algorithms for Deep Eutectic
           Solvent Simulations

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      Authors: Xiang Zhong; Caroline Velez, Orlando Acevedo
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00047
      PubDate: Thu, 22 Apr 2021 04:00:00 GMT
       
  • [ASAP] Comparison of Many-Particle Representations for Selected
           Configuration Interaction: II. Numerical Benchmark Calculations

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      Authors: Vijay Gopal Chilkuri; Frank Neese
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00081
      PubDate: Thu, 22 Apr 2021 04:00:00 GMT
       
  • [ASAP] First-Principles Nonadiabatic Dynamics Simulation of Azobenzene
           Photodynamics in Solutions

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      Authors: Ruibin Liang
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
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      PubDate: Wed, 21 Apr 2021 04:00:00 GMT
       
  • [ASAP] CHAL336 Benchmark Set: How Well Do Quantum-Chemical Methods
           Describe Chalcogen-Bonding Interactions'

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      Authors: Nisha Mehta; Thomas Fellowes, Jonathan M. White, Lars Goerigk
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00006
      PubDate: Wed, 21 Apr 2021 04:00:00 GMT
       
  • [ASAP] Assessment of SAPT and Supermolecular EDA Approaches for the
           Development of Separable and Polarizable Force Fields

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      Authors: Sehr Naseem-Khan; Nohad Gresh, Alston J. Misquitta, Jean-Philip Piquemal
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.0c01337
      PubDate: Tue, 20 Apr 2021 04:00:00 GMT
       
  • [ASAP] Correction to “The ANO-R Basis Set”

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      Authors: J. Patrick Zobel; Per-Olof Widmark, Valera Veryazov
      Abstract: Journal of Chemical Theory and Computation
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      PubDate: Tue, 20 Apr 2021 04:00:00 GMT
       
  • [ASAP] Kirkwood–Buff-Derived Force Field for Peptides and Proteins:
           Philosophy and Development of KBFF20

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      Authors: Elizabeth A. Ploetz; Sadish Karunaweera, Nikolaos Bentenitis, Feng Chen, Shu Dai, Moon B. Gee, Yuanfang Jiao, Myungshim Kang, Nilusha L. Kariyawasam, Nawavi Naleem, Samantha Weerasinghe, Paul E. Smith
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00075
      PubDate: Tue, 20 Apr 2021 04:00:00 GMT
       
  • [ASAP] Kirkwood–Buff-Derived Force Field for Peptides and Proteins:
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      Authors: Elizabeth A. Ploetz; Sadish Karunaweera, Paul E. Smith
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  • [ASAP] Exploring Energy Landscapes of Intrinsically Disordered Proteins:
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      Authors: Antonio B. Oliveira Junior; Xingcheng Lin, Prakash Kulkarni, José N. Onuchic, Susmita Roy, Vitor B. P. Leite
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00027
      PubDate: Mon, 19 Apr 2021 04:00:00 GMT
       
  • [ASAP] Exploring the Conformational Landscape of the Neh4 and Neh5 Domains
           of Nrf2 Using Two Different Force Fields and Circular Dichroism

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      Authors: Megan Chang; Carter J. Wilson, Nadun Chanaka Karunatilleke, Mohamed Hesham Moselhy, Mikko Karttunen, Wing-Yiu Choy
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.0c01243
      PubDate: Fri, 16 Apr 2021 04:00:00 GMT
       
  • [ASAP] A Ranked-Orbital Approach to Select Active Spaces for
           High-Throughput Multireference Computation

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      Authors: Daniel S. King; Laura Gagliardi
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00037
      PubDate: Fri, 16 Apr 2021 04:00:00 GMT
       
  • [ASAP] Spin-Flip Pair-Density Functional Theory: A Practical Approach To
           Treat Static and Dynamical Correlations in Large Molecules

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      Authors: Oinam Romesh Meitei; Nicholas J. Mayhall
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00121
      PubDate: Fri, 16 Apr 2021 04:00:00 GMT
       
  • kth+Nearest+Neighbor+Method&rft.title=Journal+of+Chemical+Theory+and+Computation&rft.issn=1549-9618&rft.date=2021&rft.volume=&rft.aulast=Fogolari&rft.aufirst=Federico&rft.au=Federico+Fogolari&rft.au=Gennaro+Esposito,++Bruce+Tidor">[ASAP] Entropy of Two-Molecule Correlated Translational-Rotational Motions
           Using the kth Nearest Neighbor Method

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      Authors: Federico Fogolari; Gennaro Esposito, Bruce Tidor
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00016
      PubDate: Thu, 15 Apr 2021 04:00:00 GMT
       
  • [ASAP] Efficient Embedded Cluster Density Approximation Calculations with
           an Orbital-Free Treatment of Environments

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      Authors: Yu-Chieh Chi; Maliheh Shaban Tameh, Chen Huang
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.0c01133
      PubDate: Thu, 15 Apr 2021 04:00:00 GMT
       
  • [ASAP] Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of
           the Maximum Error Caused by Direction Choice

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      Authors: Mario Barbatti
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00012
      PubDate: Mon, 12 Apr 2021 04:00:00 GMT
       
  • [ASAP] Phase Equilibrium of Water with Hexagonal and Cubic Ice Using the
           SCAN Functional

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      Authors: Pablo M. Piaggi; Athanassios Z. Panagiotopoulos, Pablo G. Debenedetti, Roberto Car
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
      DOI : 10.1021/acs.jctc.1c00041
      PubDate: Fri, 09 Apr 2021 04:00:00 GMT
       
  • [ASAP] Power Laws Used to Extrapolate the Coupled Cluster Correlation
           Energy to the Thermodynamic Limit

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      Authors: Tina N. Mihm; Bingdi Yang, James J. Shepherd
      Abstract: TOC GraphicJournal of Chemical Theory and Computation
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      PubDate: Thu, 08 Apr 2021 04:00:00 GMT
       
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      Abstract: TOC GraphicJournal of Chemical Theory and Computation
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      Abstract: TOC GraphicJournal of Chemical Theory and Computation
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